Note: Professor Head-Gordon’s Google Scholar profile may contain some very recent publications that have not yet been added to the list below.

1. Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties
   Loipersberger, M., Mao, Y., Head-Gordon, M.
   Journal of Chemical Theory and Computation 2020
2. Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls 
   Rossomme, E., Lininger, C. N., Bell, A. T., Head-Gordon, T., Head-Gordon, M.
   Phys. Chem. Chem. Phys., 2020, 22, 781-798
3. Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO₂^–· and Pyridine and Imidazole
   Loipersberger, M., Lee, J., Mao, Y., Das, A.K., Ikeda, K., Thirman, J., Head-Gordon, T. Head-Gordon, M.
   The Journal of Physical Chemistry A 2019 123 (44), 9621-9633.
4. Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations (arxiv)
   Hait D.*, Rettig A.*, Head-Gordon M.
   Physical Chemistry Chemical Physics 2019  21, 21761-21775.
5. What levels of coupled cluster theory are appropriate for transition metal systems? A study using near exact quantum chemical values for 3d transition metal binary compounds. (ChemRxiv)
   Hait D., Tubman N.M., Levine D.S., Whaley K.B., Head-Gordon M.
   Journal of Chemical Theory and Computation 2019
6. Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis
   Das, A.K., Urban, L., Leven, I., Loipersberger, M., Aldossary, A., Head-Gordon, M. and Head-Gordon, T.
   Journal of Chemical Theory and Computation 2019 15 (9), 5001-5013.
7. Gas phase formation of c-SiC₃ molecules in the circumstellar envelope of carbon stars
   Yang T., Bertels L., Dangi B.B., Li X., Head-Gordon M., Kaiser R.I.
   Proceedings of the National Academy of Sciences 2019 116 (29), 14471-14478.
   
8. Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory
   Lee J., Head-Gordon M.
   Journal of Chemical Physics 2019 150 (9), 244106 (2019).
9. Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis
   Mao Y., Head-Gordon M.
   Journal of Physical Chemistry Letters 2019 10 (14), 3899-3905.
10. Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases
    Fang J., Hait D., Head-Gordon M., Chang M.C.Y.
    Angewandte Chemie International Edition 2019, 58 (34), 11841-11845.
11. Zeolite-Catalyzed Isobutene Amination: Mechanism and Kinetics
    Ho C.R., Bettinson L.A., Choi J., Head-Gordon M., Bell A.T.
    ACS Catalysis 2019 9 (8), 7012-7022.
12. Assessing electronic structure methods for long-range three-body dispersion interactions: Analysis and calculations on well-separated metal atom trimers.
    Gonthier J.F., Head-Gordon M.
    Journal of Chemical Theory and Computation  2019 15 (8), 4351.
13. Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions
    Witte J., Neaton J.B., Head-Gordon M.
    Molecular Physics 2019 117 (9-12), 1298-1305.
14. Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals
    Oosterbaan K.J., White A.F., Head-Gordon M.
    Journal of Chemical Theory and Computation  2019 15 (5), 2966.
15. Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H₂ (pdf, arxiv)
    Hait D.*, Rettig A.*, Head-Gordon M.
    Journal of Chemical Physics 2019 150 (9), 094115
16. Tracing the 267 nm-induced radical formation in dimethyl disulfide using time-resolved X-ray absorption spectroscopy
    Schnorr K., Bhattacherjee, A., Oosterbaan K.J., Delcey M.G., Yang Z., Xue T., Attar, A.R., Chatterley A.S., Head-Gordon M., Leone S.R., Gessner O.
    Journal of Physical Chemistry Letters 2019 10, 1382.
17. Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over Cu. 
    Clark E. L., Wong J., Garza A. J., Lin Z., Head-Gordon M., Bell A. T.
    Journal of the American Chemical Society 2019 141(10) 4191–4193.
18. Mutually polarizable QM/MM model with in situ optimized localized basis functions.
    Dziedzic J., Head-Gordon T., Head-Gordon M., Skylaris C. K.
    The Journal of Chemical Physics 2019 150(7), 074103.
19. Identification of the strong Brønsted acid site in a metal–organic framework solid acid catalyst
    Trickett C.A., Popp T.M.O., Su J., Yan C., Weisberg J., Huq A., Urban P., Jiang J., Kalmutzki M.J., Liu Q., Baek J.,
    Nature Chemistry 2019 11(2), 170.
20. Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations.
    Xu B., Stein T., Ablikim U., Jiang L., Hendrix J., Head-Gordon M., Ahmed M.
    Faraday Discussions 2019
21. Distinguishing artificial and essential symmetry breaking in a single determinant: Approach and application to the C60, C36, and C20 fullerenes.
    Lee J.,  Head-Gordon M.
    Physical Chemistry Chemical Physics 2019
22. Mechanism and Kinetics of Propane Dehydrogenation and Cracking over Ga/H-MFI Prepared via Vapor-Phase Exchange of H-MFI with GaCl₃
    Phadke N.M., Mansoor E., Bondil M., Head-Gordon M., Bell, A.T.
    Journal of the American Chemical Society 2019 141 (4), 1614-1627
23. Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models
    Gauthier J.A., Ringe S., Dickens C.F., Garza A.J., Bell A.T., Head-Gordon M., Nørskov J.K., Chan K.
    ACS Catalysis 2019 9 (2), 920–931
24. Generalized Unitary Coupled Cluster Wave functions for Quantum Computation
    Lee J., Huggins W. J., Head-Gordon M., Whaley K. B.
    Journal of Chemical Theory and Computation 2019 15 (1),  311-324
25. Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study. 
    Wu E. C., Ge Q., Arsenault E. A., Lewis N. H., Gruenke N. L., Head-Gordon M., Fleming, G. R.
    Physical Chemistry Chemical Physics 2018.
26. Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet
    Lee J., Small D. W.,  Head-Gordon M.
     Journal of Chemical Physics 2018 149(24), 244121.
27. Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions
    Witte J., Neaton J.B., Head-Gordon M.
    Molecular Physics 2018 
28. Delocalization Errors in Density Functional Theory are Essentially Quadratic in Fractional Occupation Number (arXiv)
    Hait D., Head-Gordon M.
    Journal of Physical Chemistry Letters 2018 9 (21), 6280–6288
29. Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster
    Small D.W., Head-Gordon M.
    Journal of Chemical Physics 2018 149 (14), 144103
30. Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
    Lee J.,  Head-Gordon M.
    Journal of Chemical Theory and Computation 2018 14 (10),  5203–5219
31. Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth
    Johansson K.O., Head-Gordon M., Schrader P.E., Wilson K.R., Michelsen H.A.
    Science 2018 361 (6406), 997-1000
32. Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations
    Ge Q., Head-Gordon M.
    Journal of Chemical Theory and Computation 2018 14 (10),  5156–5168
33. Bimolecular Reaction Dynamics in the Phenyl–Silane System: Exploring the Prototype of a Radical Substitution Mechanism (ChemRxiv)
    Lucas M., Thomas A.M., Yang T., Kaiser R.I. , Mebel A.M., Hait D., Head-Gordon M.
    Journal of Physical Chemistry Letters 2018 9 (17), 5135-5142
34. Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives
    Yost S.R., Head-Gordon M.
    Journal of Chemical Theory and Computation 2018, 14 (9), 4791-4805
35. Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states
    Oosterbaan K.J., White A.F., Head-Gordon M.
    Journal of Chemical Physics 2018 149 (4) 044116
36. How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry. (ChemRxiv)
    Hait D., Head-Gordon M.
    Physical Chemistry Chemical Physics 2018  20 (30), 19800 – 19810
37. Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M (2) double hybrid density functional
    Mardirossian N., Head-Gordon M.
    Journal of Chemical Physics 2018 148 (18), 241736
38. Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI
    Mansoor E., Head-Gordon M., Bell A.T.
    ACS Catalysis 2018 8 6146–6162
39. Characterization of Isolated Ga3+ Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl3
    Phadke N., Van der Mynsbrugge J., Mansoor E., Getsoian A., Head-Gordon M., Bell A.T.
    ACS Catalysis 2018 8 6106–6126
40. Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces
    Garza A., Bell A.T., Head-Gordon M.
    Journal of Chemical Theory and Computation 2018 14 (6), 3083–3090
41. Understanding Non-Covalent Interactions: Correlated Energy Decomposition Analysis and Applications to Halogen Bonding
    Gonthier J. F., Thirman J., Head-Gordon M.
    CHIMIA International Journal for Chemistry 2018 72 (4), 193-198
42. xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS (pdf, arxiv)
    Hait D., Head-Gordon M.
    Journal of Chemical Physics 2018 148 (17), 171102
43. On the characterization of charge-transfer effects in non-covalently bound molecular complexes
    Mao Y., Ge Q., Horn P. R., Head-Gordon M.
    Journal of Chemical Theory and Computation 2018 , 14 (5), 2401–2417
44. How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values (arxiv)
    Hait D., Head-Gordon M.
    Journal of Chemical Theory and Computation 2018 14 (4), 1969–1981
45. Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes (arxiv)
    Lehtola S., Parkhill J., Head-Gordon M.
    Molecular Physics 2018 116 (5-6), 547-560
46. Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory
    Van der Mynsbrugge J., Janda  A., Lin L.C., Van Speybroeck V., Head‐Gordon M., Bell A.T.
    ChemPhysChem 2018 19 (4), 341-358
47. Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals
    Ge Q., Mao Y., Head-Gordon M.
    Journal of Chemical Physics 2018 148 (6), 064105
48. Impact of Long-range Electrostatic and Dispersive Interactions on Theoretical Predictions of Adsorption and Catalysis in Zeolites
    Mansoor E., Van der Mynsbrugge J., Head-Gordon M., Bell A.T.
    Catalysis Today 2018 312, 51-65
49. Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO2 on Copper?
    Garza A., Bell A.T., Head-Gordon M.
    Journal of Physical Chemistry Letters 2018 9 (3), 601-606
50. On the Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products
    Garza A., Bell A.T., Head-Gordon M.
    ACS Catalysis  2018 8 (2),  1490-1499
51. Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis
    Thirman J., Engelage E., Huber S.M., Head-Gordon M.
    Physical Chemistry Chemical Physics 2018 20 (2), 905-915
52. Vibronically coherent ultrafast triplet-pair formation and subsequent thermally activated dissociation control efficient endothermic singlet fission (arxiv)
    Stern H.L., Cheminal A., Yost S.R., Broch K., Bayliss S.L., Chen K., Tabachnyk M., Thorley K., Greenham N., Hodgkiss J.M., Anthony J., Head-Gordon M., Musser A.J., Rao A., Friend R.H.
    Nature Chemistry 2018 9 (12), 1205-1212
53. Energy decomposition analysis of single bonds within Kohn–Sham density functional theory
    Levine D.S., Head-Gordon M.
    Proceedings of the National Academy of Sciences 2018 114 (48), 12649-12656
54. Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations
    Demerdash O., Mao Y., Liu T., Head-Gordon M., Head-Gordon T.
    Journal of Chemical Physics 2017 147 (16), 161721
55. Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation (arxiv)
    Lehtola S., Tubman N.M., Whaley K.B., Head-Gordon M.
    Journal of Chemical Physics 2017 147 (15), 154105
56. Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models
    Singh M.R., Goodpaster J.D., Weber A.Z., Head-Gordon M., Bell A.T.
    Proceedings of the National Academy of Sciences 2017 114 (42), E8812-E8821
57. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
    Mardirossian N., Head-Gordon M.
    Molecular Physics 2017 115 (19), 2315-2372
58. Compressed representation of dispersion interactions and long-range electronic correlations
    Gonthier J. F., Head-Gordon M.
    Journal of Chemical Physics 2017 147 (14), 144110
59. A celebration of the Swedish school
    Head-Gordon M., Lindh R.
    Molecular Physics 2017 115 (17-18), 1993-1994
60. Addressing first derivative discontinuities in orbital-optimised opposite-spin scaled second-order perturbation theory with regularisation
    Razban R.M., Stück D., Head-Gordon M.
    Molecular Physics 2017 115 (17-18), 2102-2109
61. Nucleophilic Aromatic Addition in Ionizing Environments: Observation and Analysis of New C-N Valence Bonds in Complexes between Naphthalene Radical Cation and Pyridine
    Peverati R., Platt S.P., Attah I.K., Aziz S.G., El-Shall M.S., Head-Gordon M.
    Journal of the American Chemical Society 2017 139 (34), 11923-11932
62. Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH3:H2O Molecular Ices Containing Purine
    Bera P.P., Stein T., Head-Gordon M., Lee T.J.
    Astrobiology 2017 17 (8), 771-785
63. Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer
    Small D.W., Head-Gordon M.
    Journal of Chemical Physics 2017 147 (2), 24107
64. Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering
    White A.F., Epifanovsky E., McCurdy C.W., Head-Gordon M.
    Journal of Chemical Physics 2017 146 (23), 234107
65. Effective empirical corrections for basis set superposition error in the def2-SVPD basis: GCP and DFT-C
    Witte J., Neaton J.B., Head-Gordon M.
    Journal of Chemical Physics 2017 146 (23), 234105
66. Methane Storage: Molecular Mechanisms Underlying Room-Temperature Adsorption in Zn4O(BDC)3 (MOF-5)
    Tsivion E., Head-Gordon M.
    Journal of Physical Chemistry C 2017 121 (22), 12091-12100
67. Ab initio dynamics and photoionization mass spectrometry reveal ion-molecule pathways from ionized acetylene clusters to benzene cation
    Stein T., Bandyopadhyay B., Troy T.P., Fang Y., Kostko O., Ahmed M., Head-Gordon M.
    Proceedings of the National Academy of Sciences of the United States of America 2017 114 (21), E4125-E4133
68. Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
    Witte J., Mardirossian N., Neaton J.B., Head-Gordon M.
    Journal of Chemical Theory and Computation 2017 13 (5), 2043-2052
69. Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
    Mao Y., Shao Y., Dziedzic J., Skylaris C.-K., Head-Gordon T., Head-Gordon M.
    Journal of Chemical Theory and Computation 2017 13 (5), 1963-1979
70. Quantifying the Role of Orbital Contraction in Chemical Bonding
    Levine D.S., Head-Gordon M.
    Journal of Physical Chemistry Letters 2017 8 (9), 1967-1972
71. Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brönsted Acidic Zeolites
    Van Der Mynsbrugge J., Janda A., Mallikarjun Sharada S., Lin L.-C., Van Speybroeck V., Head-Gordon M., Bell A.T.
    ACS Catalysis 2017 7 (4), 2685-2697
72. A General Sparse Tensor Framework for Electronic Structure Theory
    Manzer S., Epifanovsky E., Krylov A.I., Head-Gordon M.
    Journal of Chemical Theory and Computation 2017 13 (3), 1108-1116
73. Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes
    Lee J., Small D.W., Epifanovsky E., Head-Gordon M.
    Journal of Chemical Theory and Computation 2017 13 (2), 602-615
74. Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules
    White A.F., Head-Gordon M., McCurdy C.W.
    Journal of Chemical Physics 2017 146 (4), 44112
75. Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations
    Ge Q., Mao Y., White A.F., Epifanovsky E., Closser K.D., Head-Gordon M.
    Journal of Chemical Physics 2017 146 (4), 44111
76. High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols
    Tsivion E., Veccham S.P., Head-Gordon M.
    ChemPhysChem 2017 18 (2), 184-188
77. Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
    Mardirossian N., Ruiz Pestana L., Womack J.C., Skylaris C.-K., Head-Gordon T., Head-Gordon M.
    Journal of Physical Chemistry Letters 2017 8 (1), 35-40
78. Efficient implementation of Energy decomposition analysis for second-order Møller-Plesset perturbation theory and application to anion-π interactions
    Thirman J., Head-Gordon M.
    Journal of Physical Chemistry A 2017 121 (3), 717-728
79. Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals
    Ruiz Pestana L., Mardirossian N., Head-Gordon M., Head-Gordon T.
    Chemical Science 2017 8 (5), 3554-3565
80. Energy decomposition analysis in an adiabatic picture
    Mao Y., Horn P.R., Head-Gordon M.
    Physical Chemistry Chemical Physics 2017 19 (8), 5944-5958
81. Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
    Womack J.C., Mardirossian N., Head-Gordon M., Skylaris C.-K.
    Journal of Chemical Physics 2016 145 (20), 204114
82. Note: The performance of new density functionals for a recent blind test of non-covalent interactions
    Mardirossian N., Head-Gordon M.
    Journal of Chemical Physics 2016 145 (18), 186101
83. Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations
    Mao Y., Demerdash O., Head-Gordon M., Head-Gordon T.
    Journal of Chemical Theory and Computation 2016 12 (11), 5422-5437
84. Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons
    Cheng M.-J., Clark E.L., Pham H.H., Bell A.T., Head-Gordon M.
    ACS Catalysis 2016 6 (11), 7769-7777
85. INSIGHTS into HYDROCARBON CHAIN and AROMATIC RING FORMATION in the INTERSTELLAR MEDIUM: COMPUTATIONAL STUDY of the ISOMERS of C4H3+ C H + 6 3 and C6H5+ and THEIR FORMATION PATHWAYS
    Peverati R., Bera P.P., Lee T.J., Head-Gordon M.
    Astrophysical Journal 2016 830 (2), 128
86. Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds
    Levine D.S., Horn P.R., Mao Y., Head-Gordon M.
    Journal of Chemical Theory and Computation 2016 12 (10), 4812-4820
87. Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models (arxiv)
    Lehtola S., Parkhill J., Head-Gordon M.
    Journal of Chemical Physics 2016 145 (13), 134110
88. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
    Dziedzic J., Mao Y., Shao Y., Ponder J., Head-Gordon T., Head-Gordon M., Skylaris C.-K.
    Journal of Chemical Physics 2016 145 (12), 124106
89. Advanced Potential Energy Surfaces for Molecular Simulation
    Albaugh A., Boateng H.A., Bradshaw R.T., Demerdash O.N., Dziedzic J., Mao Y., Margul D.T., Swails J., Zeng Q., Case D.A., Eastman P., Wang L.-P., Essex J.W., Head-Gordon M., Pande V.S., Ponder J.W., Shao Y., Skylaris C.-K., Todorov I.T., Tuckerman M.E., Head-Gordon T.
    Journal of Physical Chemistry B 2016 120 (37), 9811-9832
90. How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
    Mardirossian N., Head-Gordon M.
    Journal of Chemical Theory and Computation 2016 12 (9), 4303-4325
91. Finding Our Way in the Dark Proteome
    Bhowmick A., Brookes D.H., Yost S.R., Dyson H.J., Forman-Kay J.D., Gunter D., Head-Gordon M., Hura G.L., Pande V.S., Wemmer D.E., Wright P.E., Head-Gordon T.
    Journal of the American Chemical Society 2016 138 (31), 9730-9742
92. Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction
    Yost S.R., Head-Gordon M.
    Journal of Chemical Physics 2016 145 (5), 54105
93. Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA
    Li Y.-P., Head-Gordon M., Bell A.T.
    ACS Catalysis 2016 6 (8), 5052-5061
94. A deterministic alternative to the full configuration interaction quantum Monte Carlo method (arxiv)
    Tubman N.M., Lee J., Takeshita T.Y., Head-Gordon M., Whaley K.B.
    Journal of Chemical Physics 2016 145 (4), 44112
95. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation
    Mao Y., Horn P.R., Mardirossian N., Head-Gordon T., Skylaris C.-K., Head-Gordon M.
    Journal of Chemical Physics 2016 145 (4), 44109
96. A Combined Experimental and Theoretical Study on the Formation of the 2-Methyl-1-silacycloprop-2-enylidene Molecule via the Crossed Beam Reactions of the Silylidyne Radical (SiH; X2) with Methylacetylene (CH3CCH; X1A1) and D4-Methylacetylene (CD3CCD; X1A1)
    Yang T., Dangi B.B., Kaiser R.I., Bertels L.W., Head-Gordon M.
    Journal of Physical Chemistry A 2016 120 (27), 4872-4883
97. Probing Ionic Complexes of Ethylene and Acetylene with Vacuum-Ultraviolet Radiation
    Bandyopadhyay B., Stein T., Fang Y., Kostko O., White A., Head-Gordon M., Ahmed M.
    Journal of Physical Chemistry A 2016 120 (27), 5053-5064
98. Complex orbitals, multiple local minima, and symmetry breaking in perdew-zunger self-interaction corrected density functional theory calculations
    Lehtola S., Head-Gordon M., Jónsson H.
    Journal of Chemical Theory and Computation 2016 12 (7), 3195-3207
99. Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules
    Li Y.-P., Bell A.T., Head-Gordon M.
    Journal of Chemical Theory and Computation 2016 12 (6), 2861-2870
100. ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
     Mardirossian N., Head-Gordon M.
     Journal of Chemical Physics 2016 144 (21), 214110
101. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory
     Witte J., Neaton J.B., Head-Gordon M.
     Journal of Chemical Physics 2016 144 (19), 194306
102. Identification of Possible Pathways for C-C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model
     Goodpaster J.D., Bell A.T., Head-Gordon M.
     Journal of Physical Chemistry Letters 2016 7 (8), 1471-1477
103. Editorial
     Head-Gordon M.
     Molecular Physics 2016 114 (9), 1445-1446
104. A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: Effects of intermetallic interaction
     Hauser A.W., Horn P.R., Head-Gordon M., Bell A.T.
     Physical Chemistry Chemical Physics 2016 18 (16), 10906-10917
105. Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction
     White A.F., Heide C.J., Saalfrank P., Head-Gordon M., Luppi E.
     Molecular Physics 2016 114 (8-Jul), 947-956
106. Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
     Horn P.R., Mao Y., Head-Gordon M.
     Journal of Chemical Physics 2016 144 (11), 114107
107. Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations
     Horn P.R., Head-Gordon M.
     Journal of Chemical Physics 2016 144 (8), 84118
108. Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton Reduction
     Panetier J.A., Letko C.S., Tilley T.D., Head-Gordon M.
     Journal of Chemical Theory and Computation 2016 12 (1), 223-230
109. Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
     Horn P.R., Mao Y., Head-Gordon M.
     Physical Chemistry Chemical Physics 2016 18 (33), 23067-23079
110. Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media
     Klaus S., Trotochaud L., Cheng M.-J., Head-Gordon M., Bell A.T.
     ChemElectroChem 2016 3 (1), 66-73
111. A computational study of CH4 storage in porous framework materials with metalated linkers: Connecting the atomistic character of CH4 binding sites to usable capacity
     Tsivion E., Mason J.A., Gonzalez M.I., Long J.R., Head-Gordon M.
     Chemical Science 2016 7 (7), 4503-4518
112. Hexane Cracking on ZSM-5 and Faujasite Zeolites: A QM/MM/QCT Study
     Tranca D.C., Zimmerman P.M., Gomes J., Lambrecht D., Keil F.J., Head-Gordon M., Bell A.T.
     Journal of Physical Chemistry C 2015 119 (52), 28836-28853
113. Combined Experimental and Theoretical Study on the Formation of the Elusive 2-Methyl-1-silacycloprop-2-enylidene Molecule under Single Collision Conditions via Reactions of the Silylidyne Radical (SiH; X2 ) with Allene (H2CCCH2; X1A1) and D4-Allene (D2CCCD2; X1A1)
     Yang T., Dangi B.B., Maksyutenko P., Kaiser R.I., Bertels L.W., Head-Gordon M.
     Journal of Physical Chemistry A 2015 119 (50), 12562-12578
114. Hetero-bimetallic metal-organic polyhedra
     Teo J.M., Coghlan C.J., Evans J.D., Tsivion E., Head-Gordon M., Sumby C.J., Doonan C.J.
     Chemical Communications 2015 52 (2), 276-279
115. Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
     Closser K.D., Ge Q., Mao Y., Shao Y., Head-Gordon M.
     Journal of Chemical Theory and Computation 2015 11 (12), 5791-5803
116. Erratum: Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks (Journal of Chemical Physics (2014) 141 (024102))
     Zuev D., Jagau T.-C., Bravaya K.B., Epifanovsky E., Shao Y., Sundstrom E., Head-Gordon M., Krylov A.I.
     Journal of Chemical Physics 2015 143 (14), 149901
117. Ethane and propane dehydrogenation over PtIr/Mg(Al)O
     Wu J., Mallikarjun Sharada S., Ho C., Hauser A.W., Head-Gordon M., Bell A.T.
     Applied Catalysis A: General 2015 506 , 25-32
118. Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions
     Horn P.R., Head-Gordon M.
     Journal of Chemical Physics 2015 143 (11), 114111
119. Tailoring Metal-Porphyrin-Like Active Sites on Graphene to Improve the Efficiency and Selectivity of Electrochemical CO2 Reduction
     Cheng M.-J., Kwon Y., Head-Gordon M., Bell A.T.
     Journal of Physical Chemistry C 2015 119 (37), 21345-21352
120. Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions
     Goldey M.B., Belzunces B., Head-Gordon M.
     Journal of Chemical Theory and Computation 2015 11 (9), 4159-4168
121. An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals
     Thirman J., Head-Gordon M.
     Journal of Chemical Physics 2015 143 (8), 84124
122. Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2
     Hulvey Z., Vlaisavljevich B., Mason J.A., Tsivion E., Dougherty T.P., Bloch E.D., Head-Gordon M., Smit B., Long J.R., Brown C.M.
     Journal of the American Chemical Society 2015 137 (33), 10816-10825
123. Bioinspired design of redox-active ligands for multielectron catalysis: effects of positioning pyrazine reservoirs on cobalt for electro- and photocatalytic generation of hydrogen from water
     Jurss J.W., Khnayzer R.S., Panetier J.A., El Roz K.A., Nichols E.M., Head-Gordon M., Long J.R., Castellano F.N., Chang C.J.
     Chemical Science 2015 6 (8), 4954-4972
124. What is the price of open-source software?
     Krylov A.I., Herbert J.M., Furche F., Head-Gordon M., Knowles P.J., Lindh R., Manby F.R., Pulay P., Skylaris C.-K., Werner H.-J.
     Journal of Physical Chemistry Letters 2015 6 (14), 2751-2754
125. Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
     Manzer S., Horn P.R., Mardirossian N., Head-Gordon M.
     Journal of Chemical Physics 2015 143 (2), 24113
126. Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still only One Spin-Flip Required
     Mayhall N.J., Head-Gordon M.
     Journal of Physical Chemistry Letters 2015 6 (10), 1982-1988
127. Adsorption thermodynamics and intrinsic activation parameters for monomolecular cracking of n-alkanes on brönsted acid sites in zeolites
     Janda A., Vlaisavljevich B., Lin L.-C., Mallikarjun Sharada S., Smit B., Head-Gordon M., Bell A.T.
     Journal of Physical Chemistry C 2015 119 (19), 10427-10438
128. Beyond energies: Geometries of nonbonded molecular complexes as metrics for assessing electronic structure approaches
     Witte J., Goldey M., Neaton J.B., Head-Gordon M.
     Journal of Chemical Theory and Computation 2015 11 (4), 1481-1492
129. Catalytic Upgrading of Biomass-Derived Methyl Ketones to Liquid Transportation Fuel Precursors by an Organocatalytic Approach
     Sankaranarayanapillai S., Sreekumar S., Gomes J., Grippo A., Arab G.E., Head-Gordon M., Toste F.D., Bell A.T.
     Angewandte Chemie – International Edition 2015 54 (15), 4673-4677
130. A simple way to test for collinearity in spin symmetry broken wave functions: General theory and application to generalized Hartree Fock
     Small D.W., Sundstrom E.J., Head-Gordon M.
     Journal of Chemical Physics 2015 142 (9), 94112
131. Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
     Mardirossian N., Head-Gordon M.
     Journal of Chemical Physics 2015 142 (7), 74111
132. Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range-separated density functionals
     Manzer S.F., Epifanovsky E., Head-Gordon M.
     Journal of Chemical Theory and Computation 2015 11 (2), 518-527
133. Improved force-field parameters for QM/MM simulations of the energies of adsorption for molecules in zeolites and a free rotor correction to the rigid rotor harmonic oscillator model for adsorption enthalpies
     Li Y.-P., Gomes J., Sharada S.M., Bell A.T., Head-Gordon M.
     Journal of Physical Chemistry C 2015 119 (4), 1840-1850
134. Hydrocarbon growth via ion-molecule reactions: Computational studies of the isomers of C4H2+, C6H2+and C6H4+and their formation paths from acetylene and its fragments
     Bera P.P., Peverati R., Head-Gordon M., Lee T.J.
     Physical Chemistry Chemical Physics 2015 17 (3), 1859-1869
135. Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions
     Azar R.J., Head-Gordon M.
     Journal of Chemical Physics 2015 142 (20), 204101
136. Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions
     White A.F., McCurdy C.W., Head-Gordon M.
     Journal of Chemical Physics 2015 143 (7), 74103
137. Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory
     Small D.W., Sundstrom E.J., Head-Gordon M.
     Journal of Chemical Physics 2015 142 (2), 24104
138. Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation
     White A.F., Head-Gordon M., McCurdy C.W.
     Journal of Chemical Physics 2015 142 (5), 54103
139. Wavefunction stability analysis without analytical electronic Hessians: Application to orbital-optimised second-order Møller-Plesset theory and VV10-containing density functionals
     Sharada S.M., Stück D., Sundstrom E.J., Bell A.T., Head-Gordon M.
     Molecular Physics 2015 113 (13-14), 1802-1808
140. Visible light sensitized CO2 activation by the tetraaza [CoIIN4H(MeCN)]2+ complex investigated by FT-IR spectroscopy and DFT calculations
     Zhang M., El-Roz M., Frei H., Mendoza-Cortes J.L., Head-Gordon M., Lacy D.C., Peters J.C.
     Journal of Physical Chemistry C 2015 119 (9), 4645-4654
141. What is the structure of the naphthalene-benzene heterodimer radical cation? binding energy, charge delocalization, and unexpected charge-transfer interaction in stacked dimer and trimer radical cations
     Attah I.K., Platt S.P., Meot-Ner M., El-Shall M.S., Peverati R., Head-Gordon M.
     Journal of Physical Chemistry Letters 2015 6 (7), 1111-1118
142. The role of hydroxyl group acidity on the activity of silica-supported secondary amines for the self-condensation of n-butanal
     Shylesh S., Hanna D., Gomes J., Canlas C.G., Head-Gordon M., Bell A.T.
     ChemSusChem 2015 8 (3), 466-472
143. How to chemically tailor metal-porphyrin-like active sites on carbon nanotubes and graphene for minimal overpotential in the electrochemical oxygen evolution and oxygen reduction reactions
     Cheng M.-J., Head-Gordon M., Bell A.T.
     Journal of Physical Chemistry C 2014 118 (51), 29482-29491
144. Hydrogen physisorption on metal-organic framework linkers and metalated linkers: A computational study of the factors that control binding strength
     Tsivion E., Long J.R., Head-Gordon M.
     Journal of the American Chemical Society 2014 136 (51), 17827-17835
145. Spin-flip non-orthogonal configuration interaction: A variational and almost black-box method for describing strongly correlated molecules
     Mayhall N.J., Horn P.R., Sundstrom E.J., Head-Gordon M.
     Physical Chemistry Chemical Physics 2014 16 (41), 22694-22705
146. Formation and stability of C6H3+ isomers
     Peverati R., Bera P.P., Lee T.J., Head-Gordon M.
     Journal of Physical Chemistry A 2014 118 (43), 10109-10116
147. Computational study of p -xylene synthesis from ethylene and 2,5-dimethylfuran catalyzed by H-BEA
     Li Y.-P., Head-Gordon M., Bell A.T.
     Journal of Physical Chemistry C 2014 118 (38), 22090-22095
148. Reaction dynamics of zeolite-catalyzed alkene methylation by methanol
     Gomes J., Head-Gordon M., Bell A.T.
     Journal of Physical Chemistry C 2014 118 (37), 21409-21419
149. Functionalized graphene as a gatekeeper for chiral molecules: An alternative concept for chiral separation
     Hauser A.W., Mardirossian N., Panetier J.A., Head-Gordon M., Bell A.T., Schwerdtfeger P.
     Angewandte Chemie – International Edition 2014 53 (37), 9957-9960
150. Experimental and theoretical study of n -butanal self-condensation over ti species supported on silica
     Hanna D.G., Shylesh S., Li Y.-P., Krishna S., Head-Gordon M., Bell A.T.
     ACS Catalysis 2014 4 (9), 2908-2916
151. Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation
     Mayhall N.J., Head-Gordon M.
     Journal of Chemical Physics 2014 141 (4), 44112
152. Convergence of attenuated second order Møller-Plesset perturbation theory towards the complete basis set limit
     Goldey M.B., Head-Gordon M.
     Chemical Physics Letters 2014 608 , 249-254
153. Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks
     Zuev D., Jagau T.-C., Bravaya K.B., Epifanovsky E., Shao Y., Sundstrom E., Head-Gordon M., Krylov A.I.
     Journal of Chemical Physics 2014 141 (2), 24102
154. Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes
     Letko C.S., Panetier J.A., Head-Gordon M., Tilley T.D.
     Journal of the American Chemical Society 2014 136 (26), 9364-9376
155. Separate electronic attenuation allowing a spin-component-scaled second-order Møller-plesset theory to be effective for both thermochemistry and noncovalent interactions
     Goldey M., Head-Gordon M.
     Journal of Physical Chemistry B 2014 118 (24), 6519-6525
156. Erratum: A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches (Journal of Chemical Physics (2014) 140 (164115))
     Mallikarjun Sharada S., Bell A.T., Head-Gordon M.
     Journal of Chemical Physics 2014 140 (22), 229902
157. ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
     Mardirossian N., Head-Gordon M.
     Physical Chemistry Chemical Physics 2014 16 (21), 9904-9924
158. Achieving high-accuracy intermolecular interactions by combining Coulomb-attenuated second-order Møller-Plesset perturbation theory with coupled Kohn-Sham dispersion
     Huang Y., Goldey M., Head-Gordon M., Beran G.J.O.
     Journal of Chemical Theory and Computation 2014 10 (5), 2054-2063
159. Coupled cluster valence bond method: Efficient computer implementation and application to multiple bond dissociations and strong correlations in the acenes
     Small D.W., Lawler K.V., Head-Gordon M.
     Journal of Chemical Theory and Computation 2014 10 (5), 2027-2040
160. Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections
     Mardirossian N., Head-Gordon M.
     Journal of Chemical Physics 2014 140 (18), 18A527
161. Analysis of the reaction mechanism and catalytic activity of metal-substituted beta zeolite for the isomerization of glucose to fructose
     Li Y.-P., Head-Gordon M., Bell A.T.
     ACS Catalysis 2014 4 (5), 1537-1545
162. A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches
     Sharada S.M., Bell A.T., Head-Gordon M.
     Journal of Chemical Physics 2014 140 (16), 164115
163. Electrostatic domination of the effect of electron correlation in intermolecular interactions
     Thirman J., Head-Gordon M.
     Journal of Physical Chemistry Letters 2014 5 (8), 1380-1385
164. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states
     Closser K.D., Gessner O., Head-Gordon M.
     Journal of Chemical Physics 2014 140 (13), 4869193
165. Non-orthogonal configuration interaction for the calculation of multielectron excited states
     Sundstrom E.J., Head-Gordon M.
     Journal of Chemical Physics 2014 140 (11), 114103
166. Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller-Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules
     Goldey M., DiStasio Jr. R.A., Shao Y., Head-Gordon M.
     Molecular Physics 2014 112 (6-May), 836-843
167. Introduction to proceedings of Molecular Quantum Mechanics 2013: Electron correlation: The many-body problem at the heart of chemistry
     Head-Gordon M., Lüthi H.P., Gauss J., Schaefer III H.F., Stanton J.F.
     Molecular Physics 2014 112 (6-May), 557-558
168. Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex
     Witte J., Neaton J.B., Head-Gordon M.
     Journal of Chemical Physics 2014 140 (10), 104707
169. A quasidegenerate second-order perturbation theory approximation to RAS- n SF for excited states and strong correlations
     Mayhall N.J., Goldey M., Head-Gordon M.
     Journal of Chemical Theory and Computation 2014 10 (2), 589-599
170. Editorial
     Head-Gordon M.
     Molecular Physics 2014 112 (19), 2515-
171. Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required
     Mayhall N.J., Head-Gordon M.
     Journal of Chemical Physics 2014 141 (13), 134111
172. Tailoring the cooperative acid-base effects in silica-supported amine catalysts: Applications in the continuous gas-phase self-condensation of n-butanal
     Shylesh S., Hanna D., Gomes J., Krishna S., Canlas C.G., Head-Gordon M., Bell A.T.
     ChemCatChem 2014 6 (5), 1283-1290
173. M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) metal-organic frameworks exhibiting increased charge density and enhanced H2 binding at the open metal sites
     Kapelewski M.T., Geier S.J., Hudson M.R., Stück D., Mason J.A., Nelson J.N., Xiao D.J., Hulvey Z., Gilmour E., Fitzgerald S.A., Head-Gordon M., Brown C.M., Long J.R.
     Journal of the American Chemical Society 2014 136 (34), 12119-12129
174. Regularized orbital-optimized second-order perturbation theory
     Stück D., Head-Gordon M.
     Journal of Chemical Physics 2013 139 (24), 244109
175. Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes
     Hauser A.W., Gomes J., Bajdich M., Head-Gordon M., Bell A.T.
     Physical Chemistry Chemical Physics 2013 15 (47), 20727-20734
176. Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers
     Bera P.P., Head-Gordon M., Lee T.J.
     Journal of Chemical Physics 2013 139 (17), 174302
177. The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction
     Luppi E., Head-Gordon M.
     Journal of Chemical Physics 2013 139 (16), 164121
178. Attenuated second-order Møller-Plesset perturbation theory: Performance within the aug-cc-pVTZ basis
     Goldey M., Dutoi A., Head-Gordon M.
     Physical Chemistry Chemical Physics 2013 15 (38), 15869-15875
179. Characterizing and understanding the remarkably slow basis set convergence of several minnesota density functionals for intermolecular interaction energies
     Mardirossian N., Head-Gordon M.
     Journal of Chemical Theory and Computation 2013 9 (10), 4453-4461
180. Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe
     Nippe M., Khnayzer R.S., Panetier J.A., Zee D.Z., Olaiya B.S., Head-Gordon M., Chang C.J., Castellano F.N., Long J.R.
     Chemical Science 2013 4 (10), 3934-3945
181. Dissociative photoionization of glycerol and its dimer occurs predominantly via a ternary hydrogen-bridged ion-molecule complex
     Bell F., Ruan Q.N., Golan A., Horn P.R., Ahmed M., Leone S.R., Head-Gordon M.
     Journal of the American Chemical Society 2013 135 (38), 14229-14239
182. Reprint of: A fifth-order perturbation comparison of electron correlation theories
     Raghavachari K., Trucks G.W., Pople J.A., Head-Gordon M.
     Chemical Physics Letters 2013 589 , 37-40
183. Orbital optimized double-hybrid density functionals
     Peverati R., Head-Gordon M.
     Journal of Chemical Physics 2013 139 (2), 24110
184. Insights into the kinetics of cracking and dehydrogenation reactions of light alkanes in H-MFI
     Mallikarjun Sharada S., Zimmerman P.M., Bell A.T., Head-Gordon M.
     Journal of Physical Chemistry C 2013 117 (24), 12600-12611
185. A correlated electron view of singlet fission
     Zimmerman P.M., Musgrave C.B., Head-Gordon M.
     Accounts of Chemical Research 2013 46 (6), 1339-1347
186. On the formation of silacyclopropenylidene (c-SiC2H2) and its role in the organosilicon chemistry in the interstellar medium
     Parker D.S.N., Wilson A.V., Kaiser R.I., Mayhall N.J., Head-Gordon M., Tielens A.G.G.M.
     Astrophysical Journal 2013 770 (1), 33
187. Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals
     Horn P.R., Sundstrom E.J., Baker T.A., Head-Gordon M.
     Journal of Chemical Physics 2013 138 (13), 134119
188. The performance of density functionals for sulfate-water clusters
     Mardirossian N., Lambrecht D.S., McCaslin L., Xantheas S.S., Head-Gordon M.
     Journal of Chemical Theory and Computation 2013 9 (3), 1368-1380
189. Editorial
     Head-Gordon M.
     Molecular Physics 2013 111 (5), 605-
190. Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: Theory and analysis of the water dimer
     Azar R.J., Horn P.R., Sundstrom E.J., Head-Gordon M.
     Journal of Chemical Physics 2013 138 (8), 84102
191. Association mechanisms of unsaturated C2 hydrocarbons with their cations: Acetylene and ethylene
     Bera P.P., Head-Gordon M., Lee T.J.
     Physical Chemistry Chemical Physics 2013 15 (6), 2012-2023
192. Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal-organic frameworks
     Sumida K., Stück D., Mino L., Chai J.-D., Bloch E.D., Zavorotynska O., Murray L.J., Dinca¬ M., Chavan S., Bordiga S., Head-Gordon M., Long J.R.
     Journal of the American Chemical Society 2013 135 (3), 1083-1091
193. Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips
     Bell F., Zimmerman P.M., Casanova D., Goldey M., Head-Gordon M.
     Physical Chemistry Chemical Physics 2013 15 (1), 358-366
194. Automated transition state searches without evaluating the hessian
     Mallikarjun Sharada S., Zimmerman P.M., Bell A.T., Head-Gordon M.
     Journal of Chemical Theory and Computation 2012 8 (12), 5166-5174
195. Attenuating away the errors in inter- and intramolecular interactions from second-order Møller-plesset calculations in the small aug-cc-pVDZ basis set
     Goldey M., Head-Gordon M.
     Journal of Physical Chemistry Letters 2012 3 (23), 3592-3598
196. Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis
     Cobar E.A., Horn P.R., Bergman R.G., Head-Gordon M.
     Physical Chemistry Chemical Physics 2012 14 (44), 15328-15339
197. Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI
     Zimmerman P.M., Tranca D.C., Gomes J., Lambrecht D.S., Head-Gordon M., Bell A.T.
     Journal of the American Chemical Society 2012 134 (47), 19468-19476
198. Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons
     Zimmerman P.M., Bell F., Goldey M., Bell A.T., Head-Gordon M.
     Journal of Chemical Physics 2012 137 (16), 164110
199. Refined energetic ordering for sulphate-water (n =3-6) clusters using high-level electronic structure calculations
     Lambrecht D.S., McCaslin L., Xantheas S.S., Epifanovsky E., Head-Gordon M.
     Molecular Physics 2012 110 (19-20), 2513-2521
200. A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking
     Small D.W., Head-Gordon M.
     Journal of Chemical Physics 2012 137 (11), 114103
201. Experimental and theoretical investigation of the oxidative carbonylation of toluene to toluic acid catalyzed by palladium(II) in the presence of vanadium and molecular oxygen
     Behn A., Zakzeski J., Head-Gordon M., Bell A.T.
     Journal of Molecular Catalysis A: Chemical 2012 361-362 , 91-97
202. Iodide solvation in tetrahydrofuran clusters: I -(THF) n (1 ≤ n ≤ 30)
     Young R.M., Azar R.J., Yandell M.A., King S.B., Head-Gordon M., Neumark D.M.
     Molecular Physics 2012 110 (15-16), 1787-1799
203. Accurate prediction of hydrocarbon interactions with zeolites utilizing improved exchange-correlation functionals and QM/MM methods: Benchmark calculations of adsorption enthalpies and application to ethene methylation by methanol
     Gomes J., Zimmerman P.M., Head-Gordon M., Bell A.T.
     Journal of Physical Chemistry C 2012 116 (29), 15406-15414
204. Computation of high-harmonic generation spectra of H 2 and N 2 in intense laser pulses using quantum chemistry methods and time-dependent density functional theory
     Luppi E., Head-Gordon M.
     Molecular Physics 2012 110 (10-Sep), 909-923
205. Introduction
     Makri N., Head-Gordon M., Chandler D., Yang W.
     Molecular Physics 2012 110 (10-Sep), 493-
206. Effects of Brönsted-acid site proximity on the oligomerization of propene in H-MFI
     Mlinar A.N., Zimmerman P.M., Celik F.E., Head-Gordon M., Bell A.T.
     Journal of Catalysis 2012 288 , 65-73
207. Computational and experimental study of the mechanism of hydrogen generation from water by a molecular molybdenum-oxo electrocatalyst
     Sundstrom E.J., Yang X., Thoi V.S., Karunadasa H.I., Chang C.J., Long J.R., Head-Gordon M.
     Journal of the American Chemical Society 2012 134 (11), 5233-5242
208. Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method
     Kurlancheek W., Lochan R., Lawler K., Head-Gordon M.
     Journal of Chemical Physics 2012 136 (5), 54113
209. An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level
     Azar R.J., Head-Gordon M.
     Journal of Chemical Physics 2012 136 (2), 24103
210. Mechanism for singlet fission in pentacene and tetracene: From single exciton to two triplets
     Zimmerman P.M., Bell F., Casanova D., Head-Gordon M.
     Journal of the American Chemical Society 2011 133 (49), 19944-19952
211. Efficient exploration of reaction paths via a freezing string method
     Behn A., Zimmerman P.M., Bell A.T., Head-Gordon M.
     Journal of Chemical Physics 2011 135 (22), 224108
212. Incorporating linear synchronous transit interpolation into the growing string method: Algorithm and applications
     Behn A., Zimmerman P.M., Bell A.T., Head-Gordon M.
     Journal of Chemical Theory and Computation 2011 7 (12), 4019-4025
213. Post-modern valence bond theory for strongly correlated electron spins
     Small D.W., Head-Gordon M.
     Physical Chemistry Chemical Physics 2011 13 (43), 19285-19297
214. Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests
     Mardirossian N., Parkhill J.A., Head-Gordon M.
     Physical Chemistry Chemical Physics 2011 13 (43), 19325-19337
215. On the nature of electron correlation in C60
     Stück D., Baker T.A., Zimmerman P., Kurlancheek W., Head-Gordon M.
     Journal of Chemical Physics 2011 135 (19), 194306
216. Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and molecules
     Bera P.P., Head-Gordon M., Lee T.J.
     Astronomy and Astrophysics 2011 535 , A74
217. Topical review introduction
     Head-Gordon M.
     Molecular Physics 2011 109 (21), 2471-
218. Exploring the rich energy landscape of sulfate-water clusters SO 4 2- (H 2O) n=3-7: An electronic structure approach
     Lambrecht D.S., Clark G.N.I., Head-Gordon T., Head-Gordon M.
     Journal of Physical Chemistry A 2011 115 (41), 11438-11454
219. Approximate spin-projected broken symmetry energies from optimized orbitals that are unrestricted in active pairs
     Mak A.M., Lawler K.V., Head-Gordon M.
     Chemical Physics Letters 2011 515 (3-Jan), 173-178
220. Quantum mechanical modeling of catalytic processes
     Bell A.T., Head-Gordon M.
     Annual Review of Chemical and Biomolecular Engineering 2011 2 , 453-477
221. Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations
     Ramos-Cordoba E., Lambrecht D.S., Head-Gordon M.
     Faraday Discussions 2011 150 , 345-362
222. Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics
     Lambrecht D.S., Clark G.N.I., Head-Gordon T., Head-Gordon M.
     Journal of Physical Chemistry A 2011 115 (23), 5928-5935
223. Ground electronic state of peptide cation radicals: A delocalized unpaired electron?
     Gilson A.I., Van Der Rest G., Chamot-Rooke J., Kurlancheek W., Head-Gordon M., Jacquemin D., Frison G.
     Journal of Physical Chemistry Letters 2011 2 (12), 1426-1431
224. Selection and validation of charge and lennard-jones parameters for QM/MM simulations of hydrocarbon interactions with zeolites
     Zimmerman P.M., Head-Gordon M., Bell A.T.
     Journal of Chemical Theory and Computation 2011 7 (6), 1695-1703
225. Characterization of electronically excited states in anionic acetonitrile clusters
     Azar J., Kurlancheek W., Head-Gordon M.
     Physical Chemistry Chemical Physics 2011 13 (20), 9147-9154
226. The formulation and performance of a perturbative correction to the perfect quadruples model
     Parkhill J.A., Azar J., Head-Gordon M.
     Journal of Chemical Physics 2011 134 (15), 154112
227. A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theory
     Lambrecht D.S., Brandhorst K., Miller W.H., McCurdy C.W., Head-Gordon M.
     Journal of Physical Chemistry A 2011 115 (13), 2794-2801
228. Fast sparse Cholesky decomposition and inversion using nested dissection matrix reordering
     Brandhorst K., Head-Gordon M.
     Journal of Chemical Theory and Computation 2011 7 (2), 351-368
229. Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines
     Booth C.H., Kazhdan D., Werkema E.L., Walter M.D., Lukens W.W., Bauer E.D., Hu Y.-J., Maron L., Eisenstein O., Head-Gordon M., Andersen R.A.
     Journal of the American Chemical Society 2010 132 (49), 17537-17549
230. Ab initio molecular dynamics with dual basis set methods
     Steele R.P., Head-Gordon M., Tully J.C.
     Journal of Physical Chemistry A 2010 114 (43), 11853-11860
231. Higher order singular value decomposition in quantum chemistry
     Bell F., Lambrecht D.S., Head-Gordon M.
     Molecular Physics 2010 108 (19-20), 2759-2773
232. Introduction to proceedings of Molecular Quantum Mechanics 2010: From methylene to DNA and beyond
     Bartlett R.J., Crawford T.D., Head-Gordon M., Sherrill C.D.
     Molecular Physics 2010 108 (19-20), 2437-2438
233. A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation
     Liu F., Gan Z., Shao Y., Hsu C.-P., Dreuw A., Head-Gordon M., Miller B.T., Brooks B.R., Yu J.-G., Furlani T.R., Kong J.
     Molecular Physics 2010 108 (19-20), 2791-2800
234. Molecular Physics: Editorial
     Head-Gordon M.
     Molecular Physics 2010 108 (13), 1677-
235. A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: The singles+doubles models
     Parkhill J.A., Head-Gordon M.
     Journal of Chemical Physics 2010 133 (12), 124102
236. Modeling the charge transfer between alkali metals and polycyclic aromatic hydrocarbons using electronic structure methods
     Baker T.A., Head-Gordon M.
     Journal of Physical Chemistry A 2010 114 (37), 10326-10333
237. Theoretical study of substituted PBPB dimers: Structural analysis, tetraradical character, and excited states
     Bell F., Casanova D., Head-Gordon M.
     Journal of the American Chemical Society 2010 132 (32), 11314-11322
238. Ab initio calculations on the electronically excited states of small helium clusters
     Closser K.D., Head-Gordon M.
     Journal of Physical Chemistry A 2010 114 (31), 8023-8032
239. A tractable and accurate electronic structure method for static correlations: The perfect hextuples model
     Parkhill J.A., Head-Gordon M.
     Journal of Chemical Physics 2010 133 (2), 24103
240. An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory
     Dreuw A., Plötner J., Wormit M., Head-Gordon M., Dean Dutoi A.
     Zeitschrift fur Physikalische Chemie 2010 224 (4-Mar), 311-324
241. A sparse framework for the derivation and implementation of fermion algebra
     Parkhill J.A., Head-Gordon M.
     Molecular Physics 2010 108 (4-Mar), 513-522
242. Weak interligand interactions with major structural consequences in Rh(CO)2(CF3COO)3
     Behn A., Head-Gordon M., Bell A.T.
     Organometallics 2010 29 (5), 1144-1149
243. Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods
     Lawler K.V., Small D.W., Head-Gordon M.
     Journal of Physical Chemistry A 2010 114 (8), 2930-2938
244. Current status of the AMOEBA polarizable force field
     Ponder J.W., Wu C., Ren P., Pande V.S., Chodera J.D., Schnieders M.J., Haque I., Mobley D.L., Lambrecht D.S., Distasio Jr. R.A., Head-Gordon M., Clark G.N.I., Johnson M.E., Head-Gordon T.
     Journal of Physical Chemistry B 2010 114 (8), 2549-2564
245. A strategy for obtaining a more accurate transition state estimate using the growing string method
     Goodrow A., Bell A.T., Head-Gordon M.
     Chemical Physics Letters 2010 484 (6-Apr), 392-398
246. The 1,4-phenylenediisocyanide dimer: Gas-phase properties and insights into organic self-assembled monolayers
     Steele R.P., Distasio Jr. R.A., Head-Gordon M., Li Y., Galli G.
     Physical Chemistry Chemical Physics 2010 12 (1), 82-96
247. LOBA: A localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst
     Thom A.J.W., Sundstrom E.J., Head-Gordon M.
     Physical Chemistry Chemical Physics 2009 11 (47), 11297-11304
248. Are spin-forbidden crossings a bottleneck in methanol oxidation?
     Goodrow A., Bell A.T., Head-Gordon M.
     Journal of Physical Chemistry C 2009 113 (45), 19361-19364
249. Long-range corrected double-hybrid density functionals
     Chai J.-D., Head-Gordon M.
     Journal of Chemical Physics 2009 131 (17), 174105
250. Restricted active space spin-flip configuration interaction approach: Theory, implementation and examples
     Casanova D., Head-Gordon M.
     Physical Chemistry Chemical Physics 2009 11 (42), 9779-9790
251. Spectroscopic investigation of the species involved in the rhodium-catalyzed oxidative carbonylation of toluene to toluic acid
     Zakzeski J., Burton S., Behn A., Head-Gordon M., Bell A.T.
     Physical Chemistry Chemical Physics 2009 11 (42), 9903-9911
252. Analysis of multi-configuration density functional theory methods: Theory and model application to bond-breaking
     Kurzweil Y., Lawler K.V., Head-Gordon M.
     Molecular Physics 2009 107 (20), 2103-2110
253. Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
     Thom A.J.W., Head-Gordon M.
     Journal of Chemical Physics 2009 131 (12), 124113
254. Erratum: Dispersion-corrected Møller-Plesset second-order perturbation theory (Journal of Chemical Physics (2009) 131 (094106))
     Tkatchenko A., Distasio R.A., Head-Gordon M., Scheffler M.
     Journal of Chemical Physics 2009 131 (12), 129901
255. Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the stokes shift of 9-methyl-9,10-dihydro-9-silaphenanthrene
     Rhee Y.M., Casanova D., Head-Gordon M.
     Journal of Physical Chemistry A 2009 113 (39), 10564-10576
256. Dispersion-corrected Møller-Plesset second-order perturbation theory
     Tkatchenko A., Distasio Jr. R.A., Head-Gordon M., Scheffler M.
     Journal of Chemical Physics 2009 131 (9), 94106
257. The exchange energy of a uniform electron gas experiencing a new, flexible range separation
     Parkhill J.A., Chai J.-D., Dutoi A.D., Head-Gordon M.
     Chemical Physics Letters 2009 478 (6-Apr), 283-286
258. Editorial: Electronic structures and reaction dynamics of open-shell species
     Zhang J., Head-Gordon M.
     Physical Chemistry Chemical Physics 2009 11 (23), 4699-4700
259. Effects of ligand composition on the oxidative carbonylation of toluene to toluic acid catalyzed by Rh(III) complexes
     Zakzeski J., Behn A., Head-Gordon M., Bell A.T.
     Journal of the American Chemical Society 2009 131 (31), 11098-11105
260. Improving approximate-optimized effective potentials by imposing exact conditions: Theory and applications to electronic statics and dynamics
     Kurzweil Y., Head-Gordon M.
     Physical Review A – Atomic, Molecular, and Optical Physics 2009 80 (1), 12509
261. Transition state-finding strategies for use with the growing string method
     Goodrow A., Bell A.T., Head-Gordon M.
     Journal of Chemical Physics 2009 130 (24), 244108
262. Chemistry of fast electrons
     Maximoff S.N., Head-Gordon M.P.
     Proceedings of the National Academy of Sciences of the United States of America 2009 106 (28), 11460-11465
263. The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted
     Lawler K.V., Parkhill J.A., Head-Gordon M.
     Journal of Chemical Physics 2009 130 (18), 184113
264. Non-covalent interactions with dual-basis methods: pairings for augmented basis sets
     Steele R.P., Distasio R.A., Head-Gordon M.
     Journal of Chemical Theory and Computation 2009 5 (6), 1560-1572
265. Quartic-scaling analytical gradient of quasidegenerate scaled opposite spin second-order perturbation corrections to single excitation configuration interaction
     Rhee Y.M., Casanova D., Head-Gordon M.
     Journal of Chemical Theory and Computation 2009 5 (5), 1224-1236
266. Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model
     Small D.W., Head-Gordon M.
     Journal of Chemical Physics 2009 130 (8), 84103
267. The perfect quadruples model for electron correlation in a valence active space
     Parkhill J.A., Lawler K., Head-Gordon M.
     Journal of Chemical Physics 2009 130 (8), 84101
268. Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples
     Casanova D., Slipchenko L.V., Krylov A.I., Head-Gordon M.
     Journal of Chemical Physics 2009 130 (4), 44103
269. Electron donation in the water-water hydrogen bond
     Khaliullin R.Z., Bell A.T., Head-Gordon M.
     Chemistry – A European Journal 2009 15 (4), 851-855
270. Violations of N-representability from spin-unrestricted orbitals in Møller-Plesset perturbation theory and related double-hybrid density functional theory
     Kurlancheek W., Head-Gordon M.
     Molecular Physics 2009 107 (12-Aug), 1223-1232
271. Multi-scale modeling of CO oxidation on Pt-based electrocatalysts
     Saravanan C., Markovic N.M., Head-Gordon M., Ross P.N.
     Topics in Applied Physics 2009 113 , 533-549
272. Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals
     Chai J.-D., Head-Gordon M.
     Chemical Physics Letters 2008 467 (3-Jan), 176-178
273. Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states
     Goodrow A., Bell A.T., Head-Gordon M.
     Journal of Chemical Physics 2008 129 (17), 174109
274. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
     Chai J.-D., Head-Gordon M.
     Physical Chemistry Chemical Physics 2008 10 (44), 6615-6620
275. Locating multiple self-consistent field solutions: An approach inspired by metadynamics
     Thom A.J.W., Head-Gordon M.
     Physical Review Letters 2008 101 (19), 193001
276. Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals
     Lawler K.V., Parkhill J.A., Head-Gordon M.
     Molecular Physics 2008 106 (19), 2309-2324
277. Direct observation of photoinduced bent nitrosyl excited-state complexes
     Sawyer K.R., Steele R.P., Glascoe E.A., Cahoon J.F., Schlegel J.P., Head-Gordon M., Harris C.B.
     Journal of Physical Chemistry A 2008 112 (37), 8505-8514
278. The spin-flip extended single excitation configuration interaction method
     Casanova D., Head-Gordon M.
     Journal of Chemical Physics 2008 129 (6), 64104
279. Effects of ligands and spin-polarization on the preferred conformation of distannynes
     Kurlancheek W., Jung Y., Head-Gordon M.
     Dalton Transactions 2008 (33), 4428-4435
280. Exploring the accuracy of relative molecular energies with local correlation theory
     Subotnik J.E., Head-Gordon M.
     Journal of Physics Condensed Matter 2008 20 (29), 294211
281. Near-infrared spectroscopy of nitrogenated polycyclic aromatic hydrocarbon cations from 0.7 to 2.5 μm
     Mattioda A.L., Rutter L., Parkhill J., Head-Gordon M., Lee T.J., Allamandola L.J.
     Astrophysical Journal 2008 680 (2), 1243-1255
282. Central moments in quantum chemistry
     Small D.W., Head-Gordon M.
     International Journal of Quantum Chemistry 2008 108 (7), 1220-1231
283. Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals
     Khaliullin R.Z., Bell A.T., Head-Gordon M.
     Journal of Chemical Physics 2008 128 (18), 184112
284. Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: A computational study
     Lochan R.C., Khaliullin R.Z., Head-Gordon M.
     Inorganic Chemistry 2008 47 (10), 4032-4044
285. Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction
     Casanova D., Rhee Y.M., Head-Gordon M.
     Journal of Chemical Physics 2008 128 (16), 164106
286. Chemistry on the computer
     Head-Gordon M., Artacho E.
     Physics Today 2008 61 (4), 58-63
287. Semiempirical double-hybrid density functional with improved description of long-range correlation
     Benighaus T., Distasio R.A., Lochan J.R.C., Chai J.-D., Head-Gordon M.
     Journal of Physical Chemistry A 2008 112 (12), 2702-2712
288. A delicate electronic balance between metal and ligand in [Cu-P-Cu-P] diamondoids: Oxidation state dependent plasticity and the formation of a singlet diradicaloid
     Young M.R., Head-Gordon M.
     Journal of the American Chemical Society 2008 130 (12), 3878-3887
289. Hartree-Fock exchange computed using the atomic resolution of the identity approximation
     Sodt A., Head-Gordon M.
     Journal of Chemical Physics 2008 128 (10), 104106
290. A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integrals
     Dutoi A.D., Head-Gordon M.
     Journal of Physical Chemistry A 2008 112 (10), 2110-2119
291. Systematic optimization of long-range corrected hybrid density functionals
     Chai J.-D., Head-Gordon M.
     Journal of Chemical Physics 2008 128 (8), 84106
292. The limits of local correlation theory: Electronic delocalization and chemically smooth potential energy surfaces
     Subotnik J.E., Sodt A., Head-Gordon M.
     Journal of Chemical Physics 2008 128 (3), 34103
293. Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods
     Lawler K.V., Beran G.J.O., Head-Gordon M.
     Journal of Chemical Physics 2008 128 (2), 24107
294. Localized orbital theory and ammonia triborane
     Subotnik J.E., Sodt A., Head-Gordon M.
     Physical Chemistry Chemical Physics 2007 9 (41), 5522-5530
295. Dual-basis self-consistent field methods: 6-31G* calculations with a minimal 6-4G primary basis
     Steele R.P., Head-Gordon M.
     Molecular Physics 2007 105 (19-22), 2455-2473
296. The analytical gradient of dual-basis resolution-of-the-identity second-order Møller-Plesset perturbation theory
     Distasio Jr. R.A., Steele R.P., Head-Gordon M.
     Molecular Physics 2007 105 (19-22), 2731-2742
297. Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation
     Khaliullin R.Z., Head-Gordon M., Bell A.T.
     Journal of Physical Chemistry B 2007 111 (37), 10992-10998
298. Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
     Khaliullin R.Z., Cobar E.A., Lochan R.C., Bell A.T., Head-Gordon M.
     Journal of Physical Chemistry A 2007 111 (36), 8753-8765
299. Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity
     Jung Y., Shao Y., Head-Gordon M.
     Journal of Computational Chemistry 2007 28 (12), 1953-1964
300. Correction to constrained coupled cluster doubles models based on the second coupled cluster central moment
     Small D.W., Head-Gordon M.
     Journal of Chemical Physics 2007 127 (6), 64102
301. Scaled second-order perturbation corrections to configuration interaction singles: Efficient and reliable excitation energy methods
     Rhee Y.M., Head-Gordon M.
     Journal of Physical Chemistry A 2007 111 (24), 5314-5326
302. Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules
     Lochan R.C., Head-Gordon M.
     Journal of Chemical Physics 2007 126 (16), 164101
303. Quartic-scaling analytical energy gradient of scaled opposite-spin second-order Møller-plesset perturbation theory
     Lochan R.C., Shao Y., Head-Gordon M.
     Journal of Chemical Theory and Computation 2007 3 (3), 988-1003
304. Theoretical study of the rhenium-alkane interaction in transition metal-alkane σ-complexes
     Cobar E.A., Khaliullin R.Z., Bergman R.G., Head-Gordon M.
     Proceedings of the National Academy of Sciences of the United States of America 2007 104 (17), 6963-6968
305. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis
     Distasio Jr. R.A., Steele R.P., Rhee Y.M., Shao Y., Head-Gordon M.
     Journal of Computational Chemistry 2007 28 (5), 839-856
306. On the T-shaped structures of the benzene dimer
     DiStasio Jr. R.A., von Helden G., Steele R.P., Head-Gordon M.
     Chemical Physics Letters 2007 437 (6-Apr), 277-283
307. Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies
     Distasio Jr. R.A., Head-Gordon M.
     Molecular Physics 2007 105 (8), 1073-1083
308. Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission
     Young M.R., Lee T.J., Gudipati M.S., Allamandola L.J., Head-Gordon M.
     Proceedings of the National Academy of Sciences of the United States of America 2007 104 (13), 5274-5278
309. Dual-basis analytic gradients. 1. Self-consistent field theory
     Steele R.P., Shao Y., DiStasio Jr. R.A., Head-Gordon M.
     Journal of Physical Chemistry A 2006 110 (51), 13915-13922
310. Linear scaling density fitting
     Sodt A., Subotnik J.E., Head-Gordon M.
     Journal of Chemical Physics 2006 125 (19), 194109
311. Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions
     Lochan R.C., Head-Gordon M.
     Physical Chemistry Chemical Physics 2006 8 (12), 1357-1370
312. A fast implementation of perfect pairing and imperfect pairing using the resolution of the identity approximation
     Sodt A., Beran G.J.O., Jung Y., Austin B., Head-Gordon M.
     Journal of Chemical Theory and Computation 2006 2 (2), 300-305
313. Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-
     Herbert J.M., Head-Gordon M.
     Journal of the American Chemical Society 2006 128 (42), 13932-13939
314. First-principles, quantum-mechanical simulations of electron solvation by a water cluster
     Herbert J.M., Head-Gordon M.
     Proceedings of the National Academy of Sciences of the United States of America 2006 103 (39), 14282-14287
315. A near linear-scaling smooth local coupled cluster algorithm for electronic structure
     Subotnik J.E., Sodt A., Head-Gordon M.
     Journal of Chemical Physics 2006 125 (7), 74116
316. Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations
     Steele R.P., DiStasio Jr. R.A., Shao Y., Kong J., Head-Gordon M.
     Journal of Chemical Physics 2006 125 (7), 74108
317. On the nature of unrestricted orbitals in variational active space wave functions
     Beran G.J., Head-Gordon M.
     Journal of Physical Chemistry A 2006 110 (32), 9915-9920
318. Advances in methods and algorithms in a modern quantum chemistry program package
     Shao Y., Molnar L.F., Jung Y., Kussmann J., Ochsenfeld C., Brown S.T., Gilbert A.T.B., Slipchenko L.V., Levchenko S.V., O’Neill D.P., DiStasio Jr. R.A., Lochan R.C., Wang T., Beran G.J.O., Besley N.A., Herbert J.M., Yeh Lin C., Van Voorhis T., Hung Chien S., Sodt A., Steele R.P., Rassolov V.A., Maslen P.E., Korambath P.P., Adamson R.D., Austin B., Baker J., Byrd E.F.C., Dachsel H., Doerksen R.J., Dreuw A., Dunietz B.D., Dutoi A.D., Furlani T.R., Gwaltney S.R., Heyden A., Hirata S., Hsu C.-P., Kedziora G., Khalliulin R.Z., Klunzinger P., Lee A.M., Lee M.S., Liang W., Lotan I., Nair N., Peters B., Proynov E.I., Pieniazek P.A., Min Rhee Y., Ritchie J., Rosta E., David Sherrill C., Simmonett A.C., Subotnik J.E., Lee Woodcock III H., Zhang W., Bell A.T., Chakraborty A.K., Chipman D.M., Keil F.J., Warshel A., Hehre W.J., Schaefer III H.F., Kong J., Krylov A.I., Gill P.M.W., Head-Gordon M.
     Physical Chemistry Chemical Physics 2006 8 (27), 3172-3191
319. Comment on: ‘Failure of time-dependent density functional methods for excitations in spatially separated systems’ by Wolfgang Hieringer and Andreas Görling
     Dreuw A., Head-Gordon M.
     Chemical Physics Letters 2006 426 (3-Jan), 231-233
320. Analytical gradient of restricted second-order Møller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex
     Rhee Y.M., DiStasio Jr. R.A., Lochan R.C., Head-Gordon M.
     Chemical Physics Letters 2006 426 (3-Jan), 197-203
321. A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer
     Jung Y., Head-Gordon M.
     Physical Chemistry Chemical Physics 2006 8 (24), 2831-2840
322. Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: Diradical character and reactivity
     Jung Y., Brynda M., Power P.P., Head-Gordon M.
     Journal of the American Chemical Society 2006 128 (22), 7185-7192
323. An efficient self-consistent field method for large systems of weakly interacting components
     Khaliullin R.Z., Head-Gordon M., Bell A.T.
     Journal of Chemical Physics 2006 124 (20), 204105
324. Mulliken-Hush elucidation of the encounter (precursor) complex in intermolecular electron transfer via self-exchange of tetracyanoethylene anion-radical
     Rosokha S.V., Newton M.D., Head-Gordon M., Kochi J.K.
     Chemical Physics 2006 324 (1 SPEC. ISS.), 117-128
325. Self-interaction error of local density functionals for alkali-halide dissociation
     Dutoi A.D., Head-Gordon M.
     Chemical Physics Letters 2006 422 (3-Jan), 230-233
326. The localizability of valence space electron-electron correlations in pair-based coupled cluster models
     Beran G.J.O., Head-Gordon M.
     Molecular Physics 2006 104 (8), 1191-1206
327. Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters
     Herbert J.M., Head-Gordon M.
     Physical Chemistry Chemical Physics 2006 8 (1), 68-78
328. Second-order correction to perfect pairing: An inexpensive electronic structure method for the treatment of strong electron-electron correlations
     Beran G.J.O., Head-Gordon M., Gwaltney S.R.
     Journal of Chemical Physics 2006 124 (11), 114107
329. Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme
     Khaliullin R.Z., Head-Gordon M., Bell A.T.
     Chemical Physics Letters 2006 418 (6-Apr), 359-360
330. Steric modulations in the reversible dimerizations of phenalenyl radicals via unusually weak carbon-centered π- and σ-bonds
     Zaitsev V., Rosokha S.V., Head-Gordon M., Kochi J.K.
     Journal of Organic Chemistry 2006 71 (2), 520-526
331. Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and spectroscopy: σ-Bond formation versus resonance π-stabilization
     Small D., Rosokha S.V., Kochi J.K., Head-Gordon M.
     Journal of Physical Chemistry A 2005 109 (49), 11261-11267
332. A resolution-of-the-identity implementation of the local triatomics-in-molecules model for second-order Møller-Plesset perturbation theory with application to alanine tetrapeptide conformational energies
     Distasio Jr. R.A., Jung Y., Head-Gordon M.
     Journal of Chemical Theory and Computation 2005 1 (5), 862-876
333. An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis
     Liang W., Zhao Y., Head-Gordon M.
     Journal of Chemical Physics 2005 123 (19), 194106
334. An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis.
     Liang W., Zhao Y., Head-Gordon M.
     The Journal of chemical physics 2005 123 (19), 194106-
335. Single-reference ab initio methods for the calculation of excited states of large molecules
     Dreuw A., Head-Gordon M.
     Chemical Reviews 2005 105 (11), 4009-4037
336. Unrestricted perfect pairing: The simplest wave-function-based model chemistry beyond mean field
     Beran G.J.O., Austin B., Sodt A., Head-Gordon M.
     Journal of Physical Chemistry A 2005 109 (40), 9183-9192
337. A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H 2O 2
     Khaliullin R.Z., Bell A.T., Head-Gordon M.
     Journal of Physical Chemistry B 2005 109 (38), 17984-17992
338. Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation
     Herbert J.M., Head-Gordon M.
     Physical Chemistry Chemical Physics 2005 7 (18), 3269-3275
339. Search for stratospheric bromine reservoir species: Theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds
     Lee T.J., Mejia C.N., Beran G.J.O., Head-Gordon M.
     Journal of Physical Chemistry A 2005 109 (36), 8133-8139
340. Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates.
     Subotnik J.E., Dutoi A.D., Head-Gordon M.
     The Journal of chemical physics 2005 123 (11), 114108-
341. Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates
     Subotnik J.E., Dutoi A.D., Head-Gordon M.
     Journal of Chemical Physics 2005 123 (11), 114108
342. Chemistry: Simulated quantum computation of molecular energies
     Aspuru-Guzik A., Dutoi A.D., Love P.J., Head-Gordon M.
     Science 2005 309 (5741), 1704-1707
343. Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions
     Lochan R.C., Jung Y., Head-Gordon M.
     Journal of Physical Chemistry A 2005 109 (33), 7598-7605
344. Comment on “curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories” [J. Chem. Phys. 121, 11542 (2004)]
     Iyengar S.S., Schlegel H.B., Scuseria G.E., Millam J.M., Frisch M.J., Herbert J.M., Head-Gordon M.
     Journal of Chemical Physics 2005 123 (2), 27101
345. A local correlation model that yields intrinsically smooth potential-energy surfaces
     Subotnik J.E., Head-Gordon M.
     Journal of Chemical Physics 2005 123 (6), 64108
346. A localized basis that allows fast and accurate second-order Møller-Plesset calculations
     Subotnik J.E., Head-Gordon M.
     Journal of Chemical Physics 2005 122 (3), 34109
347. Decay behavior of least-squares coefficients in auxiliary basis expansions
     Gill P.M.W., Gilbert A.T.B., Taylor S.W., Friesecke G., Head-Gordon M.
     Journal of Chemical Physics 2005 123 (6), 61101
348. Nitrogen activation via three-coordinate molybdenum complexes: Comparison of density functional theory performance with wave function based methods
     Graham D.C., Beran G.J.O., Head-Gordon M., Christian G., Stranger R., Yates B.F.
     Journal of Physical Chemistry A 2005 109 (30), 6762-6772
349. Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants
     Dreuw A., Fleming G.R., Head-Gordon M.
     Biochemical Society Transactions 2005 33 (4), 858-862
350. Calculation of electron detachment energies for water cluster anions: An appraisal of electronic structure methods, with application to (H 2O)20Ì„ and (H 2O)24Ì„
     Herbert J.M., Head-Gordon M.
     Journal of Physical Chemistry A 2005 109 (23), 5217-5229
351. Auxiliary basis expansions for large-scale electronic structure calculations
     Jung Y., Sodt A., Gill P.M.W., Head-Gordon M.
     Proceedings of the National Academy of Sciences of the United States of America 2005 102 (19), 6692-6697
352. Viscosity of the aqueous liquid/vapor interfacial region: 2D electrochemical measurements with a piperidine nitroxy radical probe
     Wu D.G., Malec A.D., Head-Gordon M., Majda M.
     Journal of the American Chemical Society 2005 127 (12), 4490-4496
353. Accurate local approximations to the triples correlation energy: Formulation, implementation and tests of 5th-order scaling models
     Maslen P.E., Dutoi A.D., Lee M.S., Shao Y., Head-Gordon M.
     Molecular Physics 2005 103 (3-Feb), 425-437
354. Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes
     Weisman J.L., Mattioda A., Lee T.J., Hudgins D.M., Allamandola L.J., Bauschlicher Jr. C.W., Head-Gordon M.
     Physical Chemistry Chemical Physics 2005 7 (1), 109-118
355. Fast electronic structure methods for strongly correlated molecular systems
     Head-Gordon M., Beran G.J.O., Sodt A., Jung Y.
     Journal of Physics: Conference Series 2005 16 (1), 233-242
356. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories
     Herbert J.M., Head-Gordon M.
     Journal of Chemical Physics 2004 121 (23), 11542-11556
357. Ultrafast photoinitiated long-range electron transfer in cyclophane-bridged zincporphyrin – Quinone complexes via conical intersections
     Dreuw A., Worth G.A., Cederbaum L.S., Head-Gordon M.
     Journal of Physical Chemistry B 2004 108 (49), 19049-19055
358. Scaled opposite-spin second order Møller-Plesset correlation energy: An economical electronic structure method
     Jung Y., Lochan R.C., Dutoi A.D., Head-Gordon M.
     Journal of Chemical Physics 2004 121 (20), 9793-9802
359. An orbital-based definition of radical and multiradical character
     Dutoi A.D., Jung Y., Head-Gordon M.
     Journal of Physical Chemistry A 2004 108 (46), 10270-10279
360. An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: Applications to localized occupied orbitals
     Subotnik J.E., Shao Y., Liang W., Head-Gordon M.
     Journal of Chemical Physics 2004 121 (19), 9220-9229
361. Intermolecular π-to-π bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations
     Small D., Zaitsev V., Jung Y., Rosokha S.V., Head-Gordon M., Kochi J.K.
     Journal of the American Chemical Society 2004 126 (42), 13850-13858
362. Initiation of electro-oxidation of CO on Pt based electrodes at full coverage conditions simulated by Ab initio electronic structure calculations
     Dunietz B.D., Markovic N.M., Ross P.N., Head-Gordon M.
     Journal of Physical Chemistry B 2004 108 (28), 9888-9892
363. Extracting dominant pair correlations from many-body wave functions
     Beran G.J.O., Head-Gordon M.
     Journal of Chemical Physics 2004 121 (1), 78-88
364. An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations
     Liang W., Head-Gordon M.
     Journal of Chemical Physics 2004 120 (22), 10379-10384
365. The spin dependence of the spatial size of Fe(II) and of the structure of Fe(II)-porphyrins
     Ugalde J.M., Dunietz B., Dreuw A., Head-Gordon M., Boyd R.J.
     Journal of Physical Chemistry A 2004 108 (21), 4653-4657
366. Remembrance: John A. Pople (1925–2004)
     Gill P.M.W., Gordon M.S., Head-Gordon M., Radom L.
     Journal of Chemical Physics 2004 120 (20), 9445-
367. What is the nature of the long bond in the TCNE22- π-dimer?
     Jung Y., Head-Gordon M.
     Physical Chemistry Chemical Physics 2004 6 (9), 2008-2011
368. Approaching the Basis Set Limit in Density Functional Theory Calculations Using Dual Basis Sets without Diagonalization
     Liang W., Head-Gordon M.
     Journal of Physical Chemistry A 2004 108 (15), 3206-3210
369. Density Functional Theory Investigations of the Direct Oxidation of Methane on an Fe-Exchanged Zeolite
     Liang W., Bell A.T., Head-Gordon M., Chakraborty A.K.
     Journal of Physical Chemistry B 2004 108 (14), 4362-4368
370. Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin-Bacteriochlorin and Bacteriochlorophyll-Spheroidene Complexes
     Dreuw A., Head-Gordon M.
     Journal of the American Chemical Society 2004 126 (12), 4007-4016
371. Aromaticity of Four-Membered-Ring 6π-Electron Systems: N 2S2 and Li2C4H4
     Jung Y., Heine T., Schleyer P.V.R., Head-Gordon M.
     Journal of the American Chemical Society 2004 126 (10), 3132-3138
372. Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials
     Liang W., Baer R., Saravanan C., Shao Y., Bell A.T., Head-Gordon M.
     Journal of Computational Physics 2004 194 (2), 575-587
373. Local correlation models
     Head-Gordon M., Van Voorhis T., Beran G.J.O., Dunietz B.
     Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2003 2660 , 96-102
374. Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations
     Jung Y., Shao Y., Gordon M.S., Doren D.J., Head-Gordon M.
     Journal of Chemical Physics 2003 119 (20), 10917-10923
375. Manifestations of Symmetry Breaking in Self-consistent Field Electronic Structure Calculations
     Dunietz B.D., Head-Gordon M.
     Journal of Physical Chemistry A 2003 107 (43), 9160-9167
376. Comment on ‘Characterizing unpaired electrons from one-particle density matrix’ [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
     Bochicchio R.C., Torre A., Lain L., Head-Gordon M.
     Chemical Physics Letters 2003 380 (4-Mar), 486-489
377. Controlling the Extent of Diradical Character by Utilizing Neighboring Group Interactions
     Jung Y., Head-Gordon M.
     Journal of Physical Chemistry A 2003 107 (38), 7475-7481
378. Electro-oxidation of CO on Pt-based electrodes simulated by electronic structure calculations
     Saravanan C., Dunietz B.D., Markovic N.M., Somorjai G.A., Ross P.N., Head-Gordon M.
     Journal of Electroanalytical Chemistry 2003 554-555 (1), 459-465
379. Improved Fermi operator expansion methods for fast electronic structure calculations
     Liang W.Z., Saravanan C., Shao Y., Baer R., Bell A.T., Head-Gordon M.
     Journal of Chemical Physics 2003 119 (8), 4117-4125
380. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
     Dreuw A., Weisman J.L., Head-Gordon M.
     Journal of Chemical Physics 2003 119 (6), 2943-2946
381. Quantum chemical evidence for an intramolecular charge-transfer state in the carotenoid peridinin of peridinin-chlorophyll-protein
     Vaswani H.M., Hsu C.-P., Head-Gordon M., Fleming G.R.
     Journal of Physical Chemistry B 2003 107 (31), 7940-7946
382. Chlorophyll fluorescence quenching by xanthophylls
     Dreuw A., Fleming G.R., Head-Gordon M.
     Physical Chemistry Chemical Physics 2003 5 (15), 3247-3256
383. Charge-transfer state as a possible signature of a zeaxanthin-chlorophyll dimer in the non-photochemical quenching process in green plants
     Dreuw A., Fleming G.R., Head-Gordon M.
     Journal of Physical Chemistry B 2003 107 (27), 6500-6503
384. Time-dependent density functional study of the electronic excited states of polycyclic aromatic hydrocarbon radical ions
     Hirata S., Head-Gordon M., Szczepanski J., Vala M.
     Journal of Physical Chemistry A 2003 107 (24), 4940-4951
385. Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions
     Beran G.J.O., Gwaltney S.R., Head-Gordon M.
     Physical Chemistry Chemical Physics 2003 5 (12), 2488-2493
386. Initial steps of the photodissociation of the CO ligated heme group
     Dunietz B.D., Dreuw A., Head-Gordon M.
     Journal of Physical Chemistry B 2003 107 (23), 5623-5629
387. Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrödinger equation for water
     Chan G.K.-L., Head-Gordon M.
     Journal of Chemical Physics 2003 118 (19), 8551-8554
388. Electronic absorption spectra of neutral perylene (C20H12), terrylene (C30H16), and quaterrylene (C40H20) and their positive and negative ions: Ne matrix-isolation spectroscopy and time-dependent density functional theory calculations
     Halasinski T.M., Weisman J.L., Ruiterkamp R., Lee T.J., Salama F., Head-Gordon M.
     Journal of Physical Chemistry A 2003 107 (19), 3660-3669
389. Characterizing unpaired electrons from the one-particle density matrix
     Head-Gordon M.
     Chemical Physics Letters 2003 372 (4-Mar), 508-511
390. Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks
     Saravanan C., Shao Y., Baer R., Ross P.N., Head-Gordon M.
     Journal of Computational Chemistry 2003 24 (5), 618-622
391. How diradicaloid is a stable diradical?
     Jung Y., Head-Gordon M.
     ChemPhysChem 2003 4 (5), 522-525
392. Time-dependent density functional theory calculations of large compact polycyclic aromatic hydrocarbon cations: Implications for the diffuse interstellar bands
     Weisman J.L., Lee T.J., Salama F., Head-Gordon M.
     Astrophysical Journal 2003 587 (1 I), 256-261
393. Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations
     Shao Y., Saravanan C., Head-Gordon M., White C.A.
     Journal of Chemical Physics 2003 118 (14), 6144-6151
394. Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments
     Gwaltney S.R., Rosokha S.V., Head-Gordon M., Kochi J.K.
     Journal of the American Chemical Society 2003 125 (11), 3273-3283
395. The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
     Shao Y., Head-Gordon M., Krylov A.I.
     Journal of Chemical Physics 2003 118 (11), 4807-4818
396. Vibrational and electronic spectroscopy of acenaphthylene and its cation
     Banisaukas J., Szczepanski J., Eyler J., Vala M., Hirata S., Head-Gordon M., Oomens J., Meijer G., Von Helden G.
     Journal of Physical Chemistry A 2003 107 (6), 782-793
397. Curvy steps for density matrix based energy minimization: Tensor formulation and toy applications
     Head-Gordon M., Shao Y., Saravanan C., White C.A.
     Molecular Physics 2003 101 (2-Jan), 37-43
398. Coupled cluster methods for bond-breaking
     Head-Gordon M., Van Voorhis T., Gwaltney S.R., Byrd E.F.C.
     ACS Symposium Series 2002 828 , 93-108
399. Implementation of generalized valence bond-inspired coupled cluster theories
     Van Voorhis T., Head-Gordon M.
     Journal of Chemical Physics 2002 117 (20), 9190-9201
400. Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin
     Dreuw A., Dunietz B.D., Head-Gordon M.
     Journal of the American Chemical Society 2002 124 (41), 12070-12071
401. Quadratic coupled-cluster doubles: Implementation and assessment of perfect pairing optimized geometries
     Byrd E.F.C., Van Voorhis T., Head-Gordon M.
     Journal of Physical Chemistry B 2002 106 (33), 8070-8077
402. Can coupled cluster singles and doubles be approximated by a valence active space model?
     Beran G.J.O., Gwaltney S.R., Head-Gordon M.
     Journal of Chemical Physics 2002 117 (7), 3040-3048
403. A geometric approach to direct minimization
     Van Voorhis T., Head-Gordon M.
     Molecular Physics 2002 100 (11), 1713-1721
404. Parallelization of analytical Hartree-Fock and density functional theory Hessian calculations. Part I: Parallelization of coupled-perturbed Hartree-Fock equations
     Korambath P.P., Kong J., Furlani T.R., Head-Gordon M.
     Molecular Physics 2002 100 (11), 1755-1761
405. Fast evaluation of a linear number of local exchange matrices
     Liang W., Shao Y., Ochsenfeld C., Bell A.T., Head-Gordon M.
     Chemical Physics Letters 2002 358 (2-Jan), 43-50
406. Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
     Chan G.K.-L., Head-Gordon M.
     Journal of Chemical Physics 2002 116 (11), 4462-4476
407. A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations
     Gwaltney S.R., Byrd E.F.C., Van Voorhis T., Head-Gordon M.
     Chemical Physics Letters 2002 353 (6-May), 359-367
408. Vibrational and electronic spectroscopy of the fluorene cation
     Szczepanski J., Banisaukas J., Vala M., Hirata S., Bartlett R.J., Head-Gordon M.
     Journal of Physical Chemistry A 2002 106 (1), 63-73
409. Modeling base voltammetry and CO electrooxidation at the Pt(111)-electrolyte interface: Monte Carlo simulations including anion adsorption
     Saravanan C., Koper M.T.M., Markovic N.M., Head-Gordon M., Ross P.N.
     Physical Chemistry Chemical Physics 2002 4 (12), 2660-2666
410. Origin of substituent effects in the absorption spectra of peroxy radicals: Time dependent density functional theory calculations
     Weisman J.L., Head-Gordon M.
     Journal of the American Chemical Society 2001 123 (47), 11686-11694
411. The role of the S1 state of carotenoids in photosynthetic energy transfer: The light-harvesting complex II of purple bacteria
     Hsu C.-P., Walla P.J., Head-Gordon M., Fleming G.R.
     Journal of Physical Chemistry B 2001 105 (44), 11016-11025
412. Connections between coupled cluster and generalized valence bond theories
     Van Voorhis T., Head-Gordon M.
     Journal of Chemical Physics 2001 115 (17), 7814-7821
413. The theoretical prediction of molecular radical species: A systematic study of equilibrium geometries and harmonic vibrational frequencies
     Byrd E.F.C., Sherrill C.D., Head-Gordon M.
     Journal of Physical Chemistry A 2001 105 (42), 9736-9747
414. Calculating the equilibrium structure of the BNB molecule: Real vs. artifactual symmetry breaking
     Gwaltney S.R., Head-Gordon M.
     Physical Chemistry Chemical Physics 2001 3 (20), 4495-4500
415. Two-body coupled cluster expansions
     Van Voorhis T., Head-Gordon M.
     Journal of Chemical Physics 2001 115 (11), 5033-5040
416. A second-order perturbative correction to the coupled-cluster singles and double method: CCSD(2)
     Gwaltney S.R., Head-Gordon M.
     Journal of Chemical Physics 2001 115 (5), 2014-2021
417. Efficient evaluation of the Coulomb force in density-functional theory calculations
     Shao Y., White C.A., Head-Gordon M.
     Journal of Chemical Physics 2001 114 (15), 6572-6577
418. Stripping and bulk CO electro-oxidation at the Pt-electrode interface: Dynamic Monte Carlo simulations
     Saravanan C., Markovic N.M., Head-Gordon M., Ross P.N.
     Journal of Chemical Physics 2001 114 (14), 6404-6412
419. Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations
     Weisman J.L., Lee T.J., Head-Gordon M.
     Spectrochimica Acta – Part A: Molecular and Biomolecular Spectroscopy 2001 57 (4), 931-945
420. Excitation energy transfer in condensed media
     Hsu C.-P., Fleming G.R., Head-Gordon M., Head-Gordon T.
     Journal of Chemical Physics 2001 114 (7), 3065-3072
421. Excitation energies from time-dependent density functional theory for linear polyene oligomers: butadiene to decapentaene
     Hsu C.-P., Hirata S., Head-Gordon M.
     Journal of Physical Chemistry A 2001 105 (2), 451-458
422. Absolute and relative energies from polarized atomic orbital self-consistent field calculations and a second order correction. Convergence with size and composition of the secondary basis
     Lee M.S., Head-Gordon M.
     Computers and Chemistry 2000 24 (4-Mar), 295-301
423. The quadratic coupled cluster doubles model
     Van Voorhis T., Head-Gordon M.
     Chemical Physics Letters 2000 330 (6-May), 585-594
424. Benchmark variational coupled cluster doubles results
     Van Voorhis T., Head-Gordon M.
     Journal of Chemical Physics 2000 113 (20), 8873-8879
425. Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
     Krylov A.I., Sherrill C.D., Head-Gordon M.
     Journal of Chemical Physics 2000 113 (16), 6509-6527
426. Second-order perturbation corrections to singles and doubles coupled-cluster methods: general theory and application to the valence optimized doubles model
     Gwaltney S.R., Sherrill C.D., Head-Gordon M., Krylov A.I.
     Journal of Chemical Physics 2000 113 (9), 3548-3560
427. Complete basis set extrapolations for low-lying triplet electronic states of acetylene and vinylidene
     Sherrill C.D., Byrd E.F.C., Head-Gordon M.
     Journal of Chemical Physics 2000 113 (4), 1447-1454
428. An improved J matrix engine for density functional theory calculations
     Shao Y., Head-Gordon M.
     Chemical Physics Letters 2000 323 (6-May), 425-433
429. A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian
     Gwaltney S.R., Head-Gordon M.
     Chemical Physics Letters 2000 323 (2-Jan), 21-28
430. A nonorthogonal approach to perfect pairing
     Van Voorhis T., Head-Gordon M.
     Journal of Chemical Physics 2000 112 (13), 5633-5638
431. An accurate local model for triple substitutions in fourth order Møller-Plesset theory and in perturbative corrections to singles and doubles coupled cluster methods
     Maslen P.E., Lee M.S., Head-Gordon M.
     Chemical Physics Letters 2000 319 (4-Mar), 205-212
432. Closely approximating second-order Møller-Plesset perturbation theory with a local triatomics in molecules model
     Lee M.S., Maslen P.E., Head-Gordon M.
     Journal of Chemical Physics 2000 112 (8), 3592-3601
433. The imperfect pairing approximation
     Van Voorhis T., Head-Gordon M.
     Chemical Physics Letters 2000 317 (6), 575-580
434. Extracting Polarized Atomic Orbitals from Molecular Orbital Calculations
     Lee M.S., Head-Gordon M.
     International Journal of Quantum Chemistry 2000 76 (2), 169-184
435. Configuration interaction singles, time-dependent Hartree-Fock, and time-dependent density functional theory for the electronic excited states of extended systems
     Hirata S., Head-Gordon M., Bartlett R.J.
     Journal of Chemical Physics 1999 111 (24), 10774-10786
436. Time-dependent density functional theory within the Tamm-Dancoff approximation
     Hirata S., Head-Gordon M.
     Chemical Physics Letters 1999 314 (4-Mar), 291-299
437. Accurate calculations on excited states: New theories applied to the -X, -XO, and -XO2 (X = Cl and Br) chromophores and implications for stratospheric bromine chemistry
     Lee T.J., Parthiban S., Head-Gordon M.
     Spectrochimica Acta – Part A: Molecular and Biomolecular Spectroscopy 1999 55 (3), 561-574
438. Reaction field cavity optimization: A born-again Born model for ionic hydration
     Hsu C.-P., Head-Gordon M., Head-Gordon T.
     Journal of Chemical Physics 1999 111 (21), 9700-9704
439. Ab initio calculations of the absorption spectrum of chalcone
     Oumi M., Maurice D., Head-Gordon M.
     Spectrochimica Acta – Part A: Molecular and Biomolecular Spectroscopy 1999 55 (3), 525-537
440. Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene
     Hirata S., Lee T.J., Head-Gordon M.
     Journal of Chemical Physics 1999 111 (19), 8904-8912
441. Coupled-cluster ab initio investigation of singlet/triplet CH 2S isomers and the reaction of atomic carbon with hydrogen sulfide to HCS/HSC
     Ochsenfeld C., Kaiser R.I., Lee Y.T., Head-Gordon M.
     Journal of Chemical Physics 1999 110 (20), 9982-9988
442. On the performance of density functional theory for symmetry-breaking problems
     Sherrill C.D., Lee M.S., Head-Gordon M.
     Chemical Physics Letters 1999 302 (6-May), 425-430
443. Crossed-beam reaction of carbon atoms with sulfur containing molecules. I. Chemical dynamics of thioformyl (HCS X2A′) formation from reaction of C(3Pj) with hydrogen sulfide, H2S(X1A1)
     Kaiser R.I., Ochsenfeld C., Head-Gordon M., Lee Y.T.
     Journal of Chemical Physics 1999 110 (5), 2391-2403
444. Neutral-neutral reactions in the interstellar medium. II. Isotope effects in the formation of linear and cyclic C3H and C3D radicals in interstellar environments
     Kaiser R.I., Ochsenfeld C., Head-Gordon M., Lee Y.T.
     Astrophysical Journal 1999 510 (2 PART 1), 784-788
445. An improved semidirect MP2 gradient method
     Head-GORDON M.
     Molecular Physics 1999 96 (4), 673-679
446. Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: Theory and application to benzo[a]pyrene and chalcone
     Maurice D., Head-Gordon M.
     Molecular Physics 1999 96 (10), 1533-1541
447. Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction
     Head-Gordon M., Oumi M., Maurice D.
     Molecular Physics 1999 96 (4), 593-602
448. Energy renormalization-group method for electronic structure of large systems
     Baer R., Head-Gordon M.
     Physical Review B – Condensed Matter and Materials Physics 1998 58 (23), 15296-15299
449. Electronic structure of large systems: Coping with small gaps using the energy renormalization group method
     Baer R., Head-Gordon M.
     Journal of Chemical Physics 1998 109 (23), 10159-10168
450. Noniterative local second order Møller-Plesset theory: Convergence with local correlation space
     Maslen P.E., Head-Gordon M.
     Journal of Chemical Physics 1998 109 (17), 7093-7099
451. Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model
     Krylov A.I., Sherrill C.D., Byrd E.F.C., Head-Gordon M.
     Journal of Chemical Physics 1998 109 (24), 10669-10678
452. Linear and sublinear scaling formation of Hartree-Fock-type exchange matrices
     Ochsenfeld C., White C.A., Head-Gordon M.
     Journal of Chemical Physics 1998 109 (5), 1663-1669
453. A multipole acceptability criterion for electronic structure theory
     Schwegler E., Challacombe M., Head-Gordon M.
     Journal of Chemical Physics 1998 109 (20), 8764-8769
454. Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem
     Baer R., Head-Gordon M., Neuhauser D.
     Journal of Chemical Physics 1998 109 (15), 6219-6226
455. Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+
     Sherrill C.D., Krylov A.I., Byrd E.F.C., Head-Gordon M.
     Journal of Chemical Physics 1998 109 (11), 4171-4181
456. Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100)
     Kindt J.T., Tully J.C., Head-Gordon M., Gomez M.A.
     Journal of Chemical Physics 1998 109 (9), 3629-3636
457. Combined crossed molecular beams and ab initio investigation of the formation of carbon-bearing molecules in the interstellar medium via neutral-neutral reactions
     Kaiser R.I., Ochsenfeld C., Stranges D., Head-Gordon M., Lee Y.T.
     Faraday Discussions 1998 109 , 183-204
458. Fourier transform millimeter-wave spectroscopy of the HCS radical in the 2A′ ground electronic state
     Habara H., Yamamoto S., Ochsenfeld C., Head-Gordon M., Kaiser R.I., Lee Y.T.
     Journal of Chemical Physics 1998 108 (21), 8859-8863
459. Locality and sparsity of Ab initio one-particle density matrices and localized orbitals
     Maslen P.E., Ochsenfeld C., White C.A., Lee M.S., Head-Gordon M.
     Journal of Physical Chemistry A 1998 102 (12), 2215-2222
460. The formation of HCS and HCSH molecules and their role in the collision of comet Shoemaker-Levy 9 with Jupiter
     Kaiser R.I., Ochsenfeld C., Head-Gordon M., Lee Y.T.
     Science 1998 279 (5354), 1181-1184
461. Non-iterative local second order Møller-Plesset theory
     Maslen P.E., Head-Gordon M.
     Chemical Physics Letters 1998 283 (2-Jan), 102-108
462. A tensor formulation of many-electron theory in a nonorthogonal single-particle basis
     Head-Gordon M., Maslen P.E., White C.A.
     Journal of Chemical Physics 1998 108 (2), 616-625
463. Chebyshev expansion methods for electronic structure calculations on large molecular systems
     Baer R., Head-Gordon M.
     Journal of Chemical Physics 1997 107 (23), 10003-10013
464. Periodic boundary conditions and the fast multipole method
     Challacombe M., White C., Head-Gordon M.
     Journal of Chemical Physics 1997 107 (23), 10131-10140
465. Sparsity of the density matrix in kohn-sham density functional theory and an assessment of linear system-size scaling methods
     Baer R., Head-Gordon M.
     Physical Review Letters 1997 79 (20), 3962-3965
466. Polarized atomic orbitals for self-consistent field electronic structure calculations
     Lee M.S., Head-Gordon M.
     Journal of Chemical Physics 1997 107 (21), 9085-9095
467. A diagnostic for the applicability of the CIS and CIS(D) excitation energy methods
     Oumi M., Maurice D., Lee T.J., Head-Gordon M.
     Chemical Physics Letters 1997 279 (4-Mar), 151-157
468. The tensor properties of energy gradients within a non-orthogonal basis
     White C.A., Maslen P., Lee M.S., Head-Gordon M.
     Chemical Physics Letters 1997 276 (2-Jan), 133-138
469. Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build
     Schwegler E., Challacombe M., Head-Gordon M.
     Journal of Chemical Physics 1997 106 (23), 9708-9717
470. A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme
     Ochsenfeld C., Head-Gordon M.
     Chemical Physics Letters 1997 270 (6-May), 399-405
471. A coupled-cluster ab initio study of triplet C3H2 and the neutral-neutral reaction to interstellar C3H
     Ochsenfeld C., Kaiser R.I., Lee Y.T., Suits A.G., Head-Gordon M.
     Journal of Chemical Physics 1997 106 (10), 4141-4151
472. Crossed-beam reaction of carbon atoms with hydrocarbon molecules. III: Chemical dynamics of propynylidyne (I-C3H; X 2Πj) and cyclopropynylidyne (c-C3H; X 2B2) formation from reaction off C(3Pj) with acetylene, C2H2(X 1Σg+)
     Kaiser R.I., Ochsenfeld C., Head-Gordon M., Lee Y.T., Suits A.G.
     Journal of Chemical Physics 1997 106 (5), 1729-1741
473. A J matrix engine for density functional theory calculations
     White C.A., Head-Gordon M.
     Journal of Chemical Physics 1996 104 (7), 2620-2629
474. Rotating around the quartic angular momentum barrier in fast multipole method calculations
     White C.A., Head-Gordon M.
     Journal of Chemical Physics 1996 105 (12), 5061-5067
475. On the nature of electronic transitions in radicals: an extended single excitation configuration interaction method
     Maurice D., Head-Gordon M.
     Journal of Physical Chemistry 1996 100 (15), 6131-6137
476. Advances in methodologies for linear-scaling density functional calculations
     Johnson B.G., White C.A., Zhang Q., Chen B., Graham R.L., Gill P.M.W., Head-Gordon M.
     Theoretical and Computational Chemistry 1996 4 (C), 441-463
477. A combined experimental and theoretical study on the formation of interstellar C3H isomers
     Kaiser R.I., Ochsenfeld C., Head-Gordon M., Lee Y.T., Suits A.G.
     Science 1996 274 (5292), 1508-1511
478. An ab initio study of excited states of the phthalocyanine magnesium complex and its cation radical
     Ishikawa N., Maurice D., Head-Gordon M.
     Chemical Physics Letters 1996 260 (2-Jan), 178-185
479. Fractional tiers in fast multipole method calculations
     White C.A., Head-Gordon M.
     Chemical Physics Letters 1996 257 (6-May), 647-650
480. Quantum chemistry and molecular processes
     Head-Gordon M.
     Journal of Physical Chemistry 1996 100 (31), 13213-13225
481. Linear scaling density functional calculations via the continuous fast multipole method
     White C.A., Johnson B.G., Gill P.M.W., Head-Gordon M.
     Chemical Physics Letters 1996 253 (4-Mar), 268-278
482. Simulations of the femtosecond laser-induced desorption of CO from Cu( 100) at 0.5 ML coverage
     Springer C., Head-Gordon M.
     Chemical Physics 1996 205 (1-2 SPEC. ISS.), 73-89
483. Molecular dynamics with electronic frictions
     Head-Gordon M., Tully J.C.
     The Journal of Chemical Physics 1995 103 (23), 10137-10145
484. Simulating surface femtochemistry: coverage dependence of laser-induced desorption of CO from copper surfaces
     Springer Clayton, Head-Gordon Martin
     Proceedings of SPIE – The International Society for Optical Engineering 1995 2547 , 86-96
485. A comparison of single reference methods for characterizing stationary points of excited state potential energy surfaces
     Stanton J.F., Gauss J., Ishikawa N., Head-Gordon M.
     The Journal of Chemical Physics 1995 103 (10), 4160-4174
486. A perturbative correction to restricted open shell configuration interaction with single substitutions for excited states of radicals
     Head-Gordon M., Maurice D., Oumi M.
     Chemical Physics Letters 1995 246 (2-Jan), 114-121
487. Investigation of a diagnostic for perturbation theory. Comparison to the T1 diagnostic of coupled-cluster theory
     Lee T.J., Head-Gordon M., Rendell A.P.
     Chemical Physics Letters 1995 243 (6-May), 402-408
488. Analysis of electronic transitions as the difference of electron attachment and detachment densities
     Head-Gordon Martin, Grana Ana M., Maurice David, White Christopher A.
     Journal of physical chemistry 1995 99 (39), 14261-14270
489. Ab initio calculations of singlet and triplet excited states of chlorine nitrate and nitric acid
     Grana A.M., Lee T.J., Head-Gordon M.
     Journal of physical chemistry 1995 99 (11), 3493-3502
490. Configuration interaction with single substitutions for excited states of open-shell molecules
     Maurice D., Head-Gordon M.
     International Journal of Quantum Chemistry 1995 56 (29 S), 361-370
491. Analytical gradient of the CIS(D) perturbative correction to single-excitation configuration interaction excited states
     Ishikawa N., Head-Gordon M.
     International Journal of Quantum Chemistry 1995 56 (29 S), 421-427
492. The first solvation shell of magnesium ion in a model protein environment with formate, water, and X-NH3, H2S, imidazole, formaldehyde, and chloride as ligands: An ab initio study
     Deerfield D.W., II, Fox D.J., Head-Gordon M., Hiskey R.G., Pedersen L.G.
     Proteins: Structure, Function, and Bioinformatics 1995 21 (3), 244-255
493. Derivation and efficient implementation of the fast multipole method
     White C.A., Head-Gordon M.
     The Journal of Chemical Physics 1994 101 (8), 6593-6605
494. The continuous fast multipole method
     White C.A., Johnson B.G., Gill P.M.W., Head-Gordon M.
     Chemical Physics Letters 1994 230 (2-Jan),
495. Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer
     Head-Gordon M., Head-Gordon T.
     Chemical Physics Letters 1994 220 (2-Jan), 122-128
496. A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
     Head-Gordon M., Rico R.J., Oumi M., Lee T.J.
     Chemical Physics Letters 1994 219 (2-Jan), 21-29
497. The origin of differences between coupled cluster theory and quadratic configuration interaction for excited states
     Rico R.J., Lee T.J., Head-Gordon M.
     Chemical Physics Letters 1994 218 (2-Jan), 139-146
498. Simulations of femtosecond laser-induced desorption of CO from Cu(100)
     Springer C., Head-Gordon M., Tully J.C.
     Surface Science 1994 320 (2-Jan), L57-L62
499. Reply to comment on “internal rotation in conjugated molecules: Substituted ethylenes and benzenes”
     Head-Gordon M., Pople J.A.
     Journal of Physical Chemistry 1993 97 (39), 10250-
500. Internal rotation in conjugated molecules: Substituted ethylenes and benzenes
     Head-Gordon M., Pople J.A.
     Journal of Physical Chemistry 1993 97 (6), 1147-1151
501. Single-reference theories of molecular excited states with single and double substitutions
     Rico R.J., Head-Gordon M.
     Chemical Physics Letters 1993 213 (4-Mar), 224-232
502. Electric field effects on chemisorption and vibrational relaxation of CO on Cu(100)
     Head-Gordon M., Tully J.C.
     Chemical Physics 1993 175 (1), 37-51
503. Vibrational relaxation on metal surfaces: Molecular-orbital theory and application to CO/Cu(100)
     Head-Gordon M., Tully J.C.
     The Journal of Chemical Physics 1992 96 (5), 3939-3949
504. Toward a systematic molecular orbital theory for excited states
     Foresman J.B., Head-Gordon M., Pople J.A., Frisch M.J.
     Journal of Physical Chemistry 1992 96 (1), 135-149
505. A fifth-order method for two-electron integral derivative transformation
     Head-Gordon M., Trucks G.W., Frisch M.J.
     Chemical Physics Letters 1992 196 (6), 624-629
506. Competition between static and dynamical effects in adsorption: sticking of Ar on Ar-covered Ru(001)
     Head-Gordon M., Tully J.C.
     Surface Science 1992 268 (3-Jan), 113-126
507. Molecular-orbital calculations of the lifetimes of the vibrational modes of CO on Cu(100)
     Head-Gordon M., Tully J.C.
     Physical Review B 1992 46 (3), 1853-1856
508. The coverage dependence of the sticking probability of Ar on Ru(001)
     Head-Gordon M., Tully J.C., Schlichting H., Menzel D.
     The Journal of Chemical Physics 1991 95 (12), 9266-9276
509. On the nature of trapping and desorption at high surface temperatures. Theory and experiments for the Ar-Pt(111) system
     Head-Gordon M., Tully J.C., Rettner C.T., Mullins C.B., Auerbach D.J.
     The Journal of Chemical Physics 1991 94 (2), 1516-1527
510. Theoretical Study of Blocked Glycine and Alanine Peptide Analogues
     Head-Gordon T., Head-Gordon M., Frisch M.J., Brooks C.L., III, Pople J.A.
     Journal of the American Chemical Society 1991 113 (16), 5989-5997
511. Interaction of Calcium and Magnesium Ions with Malonate and the Role of the Waters of Hydration: A Quantum Mechanical Study
     Deerfieid D.W., II, Fox D.J., Head-Gordon M., Hiskey R.G., Pedersen L.G., Head-Gordon M., Pedersen L.G., Hiskey R.G., Pedersen L.G.
     Journal of the American Chemical Society 1991 113 (6), 1892-1899
512. Efficient computation of two-electron-repulsion integrals and their nth-order derivatives using contracted Gaussian basis sets
     Gill P.M.W., Head-Gordon M., Pople J.A.
     Journal of Physical Chemistry 1990 94 (14), 5564-5572
513. Fifth-order Møller-Plesset perturbation theory: Comparison of existing correlation methods and implementation of new methods correct to fifth order
     Raghavachari K., Pople J.A., Replogle E.S., Head-Gordon M.
     Journal of Physical Chemistry 1990 94 (14), 5579-5586
514. Reply to comment on: Coupled cluster approach or quadratic configuration interaction? [9]
     Raghavachari K., Head-Gordon M., Pople J.A.
     The Journal of Chemical Physics 1990 93 (2), 1486-1487
515. Internal rotation in conjugated molecules: nitroehtylene and nitrobenzene
     Head-Gordon M., Pople J.A.
     Chemical Physics Letters 1990 173 (6-May), 585-589
516. Size-consistent Brueckner theory limited to double and triple substitutions
     Raghavachari K., Pople J.A., Replogle E.S., Head-Gordon M., Handy N.C.
     Chemical Physics Letters 1990 167 (2-Jan), 115-121
517. Direct analytic SCF second derivatives and electric field properties
     Frisch M., Head-Gordon M., Pople J.
     Chemical Physics 1990 141 (3-Feb), 189-196
518. Semi-direct algorithms for the MP2 energy and gradient
     Frisch M.J., Head-Gordon M., Pople J.A.
     Chemical Physics Letters 1990 166 (3), 281-289
519. A direct MP2 gradient method
     Frisch M.J., Head-Gordon M., Pople J.A.
     Chemical Physics Letters 1990 166 (3), 275-280
520. Size-consistent Brueckner theory limited to double substitutions
     Handy N.C., Pople J.A., Head-Gordon M., Raghavachari K., Trucks G.W.
     Chemical Physics Letters 1989 164 (3-Feb), 185-192
521. Quadratic configuration interaction: Reply to comment by Paldus, Cizek, and Jeziorski
     Pople J.A., Head-Gordon M., Raghavachari K.
     The Journal of Chemical Physics 1989 90 (8), 4635-4636
522. Gaussian-1 theory: A general procedure for prediction of molecular energies
     Pople J.A., Head-Gordon M., Fox D.J., Raghavachari K., Curtiss L.A.
     The Journal of Chemical Physics 1989 90 (10), 5622-5629
523. A fifth-order perturbation comparison of electron correlation theories
     Raghavachari K., Trucks G.W., Pople J.A., Head-Gordon M.
     Chemical Physics Letters 1989 157 (6), 479-483
524. Quadratically convergent simultaneous optimization of wavefunction and geometry
     Head-Gordon M., Pople J.A., Frisch M.J.
     International Journal of Quantum Chemistry 1989 36 (23 S), 291-303
525. An efficient algorithm for the generation of two-electron repulsion integrals over gaussian basis functions
     Gill P.M.W., Head-Gordon M., Pople J.A.
     International Journal of Quantum Chemistry 1989 36 (23 S), 269-280
526. A theoretical study of alanine dipeptide and analogs
     Head-Gordon T., Head-Gordon M., Frisch M.J., Brooks C., III, Pople J.
     International Journal of Quantum Chemistry 1989 36 (16 S), 311-322
527. MP2 energy evaluation by direct methods
     Head-Gordon M., Pople J.A., Frisch M.J.
     Chemical Physics Letters 1988 153 (6), 503-506
528. Optimization of wave function and geometry in the finite basis Hartree-Fock method
     Head-Gordon M., Pople J.A.
     Journal of Physical Chemistry 1988 92 (11), 3063-3069
529. A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations
     Head-Gordon M., Pople J.A.
     The Journal of Chemical Physics 1988 89 (9), 5777-5786
530. Parallel algorithms for solving linear equations using Givens transformations
     Head-Gordon M., Piela P.
     Applied Mathematics Letters 1988 1 (1), III-IV
531. Corrections to correlations energies beyond fourth order Møller-plesset (MP4) perturbation theory. Contributions of single, double, and triple substitutions
     Pople J.A., Head-Gordon M., Raghavachari K.
     International Journal of Quantum Chemistry 1988 34 (22 S), 377-382
532. The vibrational dependence of the electric field gradient in cyanamide
     Brown R.D., Godfrey P.D., Head-Gordon M., Wiedenmann K.H., Kleibömer B.
     Journal of Molecular Spectroscopy 1988 130 (1), 213-220
533. Quadratic configuration interaction. A general technique for determining electron correlation energies
     Pople J.A., Head-Gordon M., Raghavachari K.
     The Journal of Chemical Physics 1987 87 (10), 5968-5975
534. Ab initio calculation of14n nuclear quadrupole coupling constants
     Brown R.D., Head-Gordon M.P.
     Molecular Physics 1987 61 (5), 1183-1191
535. Molecular orientation on metal surfaces by electrostatic interactions: The adsorption of cyclopentene on a stepped (221) silver surface
     Alvey M.D., Kolasinski K.W., Yates Jr. J.T., Head-Gordon M.
     The Journal of Chemical Physics 1986 85 (10), 6093-6099
536. The calculation of molecular spin-rotation constants
     Brown R.D., Head-Gordon M.
     Chemical Physics 1986 105 (2-Jan),
537. Parallel algorithms for solving linear equations using givens transformations
     Head-Gordon M., Piela P.
     Computers and Mathematics with Applications 1986 12 (9 PART A), 987-990

Q-Chem papers:

1. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
   Shao Y., Gan Z., Epifanovsky E., Gilbert A.T.B., Wormit M., Kussmann J., Lange A.W., Behn A., Deng J., Feng X., Ghosh D., Goldey M., Horn P.R., Jacobson L.D., Kaliman I., Khaliullin R.Z., Kus̈ T., Landau A., Liu J., Proynov E.I., Rhee Y.M., Richard R.M., Rohrdanz M.A., Steele R.P., Sundstrom E.J., Woodcock H.L., Zimmerman P.M., Zuev D., Albrecht B., Alguire E., Austin B., Beran G.J.O., Bernard Y.A., Berquist E., Brandhorst K., Bravaya K.B., Brown S.T., Casanova D., Chang C.-M., Chen Y., Chien S.H., Closser K.D., Crittenden D.L., Diedenhofen M., Distasio R.A., Do H., Dutoi A.D., Edgar R.G., Fatehi S., Fusti-Molnar L., Ghysels A., Golubeva-Zadorozhnaya A., Gomes J., Hanson-Heine M.W.D., Harbach P.H.P., Hauser A.W., Hohenstein E.G., Holden Z.C., Jagau T.-C., Ji H., Kaduk B., Khistyaev K., Kim J., Kim J., King R.A., Klunzinger P., Kosenkov D., Kowalczyk T., Krauter C.M., Lao K.U., Laurent A.D., Lawler K.V., Levchenko S.V., Lin C.Y., Liu F., Livshits E., Lochan R.C., Luenser A., Manohar P., Manzer S.F., Mao S.-P., Mardirossian N., Marenich A.V., Maurer S.A., Mayhall N.J., Neuscamman E., Oana C.M., Olivares-Amaya R., Oneill D.P., Parkhill J.A., Perrine T.M., Peverati R., Prociuk A., Rehn D.R., Rosta E., Russ N.J., Sharada S.M., Sharma S., Small D.W., Sodt A., Stein T., Stück D., Su Y.-C., Thom A.J.W., Tsuchimochi T., Vanovschi V., Vogt L., Vydrov O., Wang T., Watson M.A., Wenzel J., White A., Williams C.F., Yang J., Yeganeh S., Yost S.R., You Z.-Q., Zhang I.Y., Zhang X., Zhao Y., Brooks B.R., Chan G.K.L., Chipman D.M., Cramer C.J., Goddard W.A., Gordon M.S., Hehre W.J., Klamt A., Schaefer H.F., Schmidt M.W., Sherrill C.D., Truhlar D.G., Warshel A., Xu X., Aspuru-Guzik A., Baer R., Bell A.T., Besley N.A., Chai J.-D., Dreuw A., Dunietz B.D., Furlani T.R., Gwaltney S.R., Hsu C.-P., Jung Y., Kong J., Lambrecht D.S., Liang W., Ochsenfeld C., Rassolov V.A., Slipchenko L.V., Subotnik J.E., Van Voorhis T., Herbert J.M., Krylov A.I., Gill P.M.W., Head-Gordon M.
   Molecular Physics 2015 113 (2), 184-215
2. Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package
   Kong J., White C.A., Krylov A.I., Sherrill D., Adamson R.D., Furlani T.R., Lee M.S., Lee A.M., Gwaltney S.R., Adams T.R., Ochsenfeld C., Gilbert A.T.B., Kedziora G.S., Rassolov V.A., Maurice D.R., Nair N., Shao Y., Besley N.A., Maslen P.E., Dombroski J.P., Daschel H., Zhang W., Korambath P.P., Baker J., Byrd E.F.C., Van Voorhis T., Oumi M., Hirata S.O., Hsu C.-P., Ishikawa N., Florian J., Warshel A., Johnson B.G., Gill P.M.W., Head-Gordon M., Pople J.A.
   Journal of Computational Chemistry 2000 21 (16), 1532-1548