Publications

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. 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
  2. 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.
  3. 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).
  4. 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.
  5. 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 201958 (34), 11841-11845.
  6. 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.
  7. 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.
  8. 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.
  9. 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.
  10. 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
  11. 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.
  12. 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.
  13. 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.
  14. 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.
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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.
  21. 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.
  22. 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 
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. Compressed representation of dispersion interactions and long-range electronic correlations
    Gonthier J. F., Head-Gordon M.
    Journal of Chemical Physics 2017 147 (14), 144110
  54. A celebration of the Swedish school
    Head-Gordon M., Lindh R.
    Molecular Physics 2017 115 (17-18), 1993-1994
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. Energy decomposition analysis in an adiabatic picture
    Mao Y., Horn P.R., Head-Gordon M.
    Physical Chemistry Chemical Physics 2017 19 (8), 5944-5958
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. 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
  96. 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
  97. 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
  98. Editorial
    Head-Gordon M.
    Molecular Physics 2016 114 (9), 1445-1446
  99. 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
  100. 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
  101. 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
  102. 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
  103. 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
  104. 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
  105. 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
  106. 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
  107. 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
  108. 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
  109. 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
  110. 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
  111. 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
  112. 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
  113. 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
  114. 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
  115. 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
  116. 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
  117. 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
  118. 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
  119. 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
  120. 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
  121. 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
  122. 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
  123. 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
  124. 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
  125. 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
  126. 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
  127. 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
  128. 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
  129. 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
  130. 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
  131. 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
  132. 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
  133. 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
  134. 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
  135. 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
  136. 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
  137. 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
  138. 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
  139. 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
  140. 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
  141. 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
  142. 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
  143. 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
  144. 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
  145. 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
  146. 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
  147. 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
  148. 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
  149. 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
  150. 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
  151. 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
  152. 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
  153. 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
  154. 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
  155. 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
  156. 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
  157. 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
  158. 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
  159. 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
  160. 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
  161. 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
  162. 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
  163. 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
  164. 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
  165. Editorial
    Head-Gordon M.
    Molecular Physics 2014 112 (19), 2515-
  166. 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
  167. 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
  168. 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
  169. Regularized orbital-optimized second-order perturbation theory
    Stück D., Head-Gordon M.
    Journal of Chemical Physics 2013 139 (24), 244109
  170. 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
  171. 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
  172. 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
  173. 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
  174. 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
  175. 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
  176. 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
  177. 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
  178. Orbital optimized double-hybrid density functionals
    Peverati R., Head-Gordon M.
    Journal of Chemical Physics 2013 139 (2), 24110
  179. 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
  180. 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
  181. 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
  182. 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
  183. 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
  184. Editorial
    Head-Gordon M.
    Molecular Physics 2013 111 (5), 605-
  185. 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
  186. 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
  187. 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
  188. 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
  189. 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
  190. 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
  191. 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
  192. 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
  193. 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
  194. 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
  195. 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
  196. 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
  197. 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
  198. 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
  199. 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
  200. Introduction
    Makri N., Head-Gordon M., Chandler D., Yang W.
    Molecular Physics 2012 110 (10-Sep), 493-
  201. 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
  202. 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
  203. 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
  204. 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
  205. 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
  206. 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
  207. 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
  208. 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
  209. 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
  210. 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
  211. 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
  212. Topical review introduction
    Head-Gordon M.
    Molecular Physics 2011 109 (21), 2471-
  213. 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
  214. 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
  215. Quantum mechanical modeling of catalytic processes
    Bell A.T., Head-Gordon M.
    Annual Review of Chemical and Biomolecular Engineering 2011 2 , 453-477
  216. 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
  217. 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
  218. 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
  219. 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
  220. 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
  221. 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
  222. 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
  223. 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
  224. 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
  225. 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
  226. Higher order singular value decomposition in quantum chemistry
    Bell F., Lambrecht D.S., Head-Gordon M.
    Molecular Physics 2010 108 (19-20), 2759-2773
  227. 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
  228. 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
  229. Molecular Physics: Editorial
    Head-Gordon M.
    Molecular Physics 2010 108 (13), 1677-
  230. 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
  231. 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
  232. 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
  233. 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
  234. 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
  235. 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
  236. 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
  237. 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
  238. 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
  239. 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
  240. 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
  241. 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
  242. 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
  243. 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
  244. Long-range corrected double-hybrid density functionals
    Chai J.-D., Head-Gordon M.
    Journal of Chemical Physics 2009 131 (17), 174105
  245. 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
  246. 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
  247. 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
  248. 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
  249. 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
  250. 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
  251. 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
  252. 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
  253. Editorial: Electronic structures and reaction dynamics of open-shell species
    Zhang J., Head-Gordon M.
    Physical Chemistry Chemical Physics 2009 11 (23), 4699-4700
  254. 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
  255. 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
  256. 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
  257. 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
  258. 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
  259. 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
  260. 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
  261. 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
  262. 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
  263. 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
  264. 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
  265. 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
  266. 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
  267. 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
  268. 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
  269. 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
  270. 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
  271. 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
  272. 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
  273. The spin-flip extended single excitation configuration interaction method
    Casanova D., Head-Gordon M.
    Journal of Chemical Physics 2008 129 (6), 64104
  274. 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
  275. 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
  276. 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
  277. Central moments in quantum chemistry
    Small D.W., Head-Gordon M.
    International Journal of Quantum Chemistry 2008 108 (7), 1220-1231
  278. 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
  279. 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
  280. 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
  281. Chemistry on the computer
    Head-Gordon M., Artacho E.
    Physics Today 2008 61 (4), 58-63
  282. 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
  283. 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
  284. 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
  285. 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
  286. Systematic optimization of long-range corrected hybrid density functionals
    Chai J.-D., Head-Gordon M.
    Journal of Chemical Physics 2008 128 (8), 84106
  287. 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
  288. 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
  289. Localized orbital theory and ammonia triborane
    Subotnik J.E., Sodt A., Head-Gordon M.
    Physical Chemistry Chemical Physics 2007 9 (41), 5522-5530
  290. 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
  291. 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
  292. 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
  293. 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
  294. 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
  295. 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
  296. 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
  297. 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
  298. 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
  299. 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
  300. 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
  301. 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
  302. 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
  303. 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
  304. 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
  305. Linear scaling density fitting
    Sodt A., Subotnik J.E., Head-Gordon M.
    Journal of Chemical Physics 2006 125 (19), 194109
  306. 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
  307. 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
  308. 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
  309. 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
  310. 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
  311. 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
  312. 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
  313. 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
  314. 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
  315. 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
  316. 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
  317. 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
  318. 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
  319. 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
  320. 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
  321. 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
  322. 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
  323. 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
  324. 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
  325. 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
  326. 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
  327. 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
  328. 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
  329. 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-
  330. 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
  331. 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
  332. 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
  333. 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
  334. 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
  335. 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-
  336. 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
  337. 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
  338. 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
  339. 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
  340. 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
  341. 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
  342. 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
  343. 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
  344. 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
  345. 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
  346. 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
  347. 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
  348. 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
  349. 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
  350. 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
  351. 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
  352. 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
  353. 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
  354. 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
  355. 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
  356. 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
  357. 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
  358. 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
  359. 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
  360. 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
  361. 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-
  362. 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
  363. 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
  364. 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
  365. 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
  366. 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
  367. 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
  368. 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
  369. 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
  370. 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
  371. 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
  372. 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
  373. 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
  374. 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
  375. 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
  376. 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
  377. Chlorophyll fluorescence quenching by xanthophylls
    Dreuw A., Fleming G.R., Head-Gordon M.
    Physical Chemistry Chemical Physics 2003 5 (15), 3247-3256
  378. 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
  379. 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
  380. 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
  381. 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
  382. 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
  383. 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
  384. Characterizing unpaired electrons from the one-particle density matrix
    Head-Gordon M.
    Chemical Physics Letters 2003 372 (4-Mar), 508-511
  385. 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
  386. How diradicaloid is a stable diradical?
    Jung Y., Head-Gordon M.
    ChemPhysChem 2003 4 (5), 522-525
  387. 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
  388. 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
  389. 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
  390. 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
  391. 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
  392. 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
  393. 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
  394. Implementation of generalized valence bond-inspired coupled cluster theories
    Van Voorhis T., Head-Gordon M.
    Journal of Chemical Physics 2002 117 (20), 9190-9201
  395. 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
  396. 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
  397. 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
  398. A geometric approach to direct minimization
    Van Voorhis T., Head-Gordon M.
    Molecular Physics 2002 100 (11), 1713-1721
  399. 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
  400. 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
  401. 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
  402. 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
  403. 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
  404. 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
  405. 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
  406. 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
  407. Connections between coupled cluster and generalized valence bond theories
    Van Voorhis T., Head-Gordon M.
    Journal of Chemical Physics 2001 115 (17), 7814-7821
  408. 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
  409. 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
  410. Two-body coupled cluster expansions
    Van Voorhis T., Head-Gordon M.
    Journal of Chemical Physics 2001 115 (11), 5033-5040
  411. 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
  412. 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
  413. 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
  414. 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
  415. 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
  416. 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
  417. 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
  418. The quadratic coupled cluster doubles model
    Van Voorhis T., Head-Gordon M.
    Chemical Physics Letters 2000 330 (6-May), 585-594
  419. Benchmark variational coupled cluster doubles results
    Van Voorhis T., Head-Gordon M.
    Journal of Chemical Physics 2000 113 (20), 8873-8879
  420. 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
  421. 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
  422. 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
  423. An improved J matrix engine for density functional theory calculations
    Shao Y., Head-Gordon M.
    Chemical Physics Letters 2000 323 (6-May), 425-433
  424. 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
  425. A nonorthogonal approach to perfect pairing
    Van Voorhis T., Head-Gordon M.
    Journal of Chemical Physics 2000 112 (13), 5633-5638
  426. 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
  427. 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
  428. The imperfect pairing approximation
    Van Voorhis T., Head-Gordon M.
    Chemical Physics Letters 2000 317 (6), 575-580
  429. Extracting Polarized Atomic Orbitals from Molecular Orbital Calculations
    Lee M.S., Head-Gordon M.
    International Journal of Quantum Chemistry 2000 76 (2), 169-184
  430. 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
  431. Time-dependent density functional theory within the Tamm-Dancoff approximation
    Hirata S., Head-Gordon M.
    Chemical Physics Letters 1999 314 (4-Mar), 291-299
  432. 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
  433. 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
  434. 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
  435. 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
  436. 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
  437. 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
  438. 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
  439. 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
  440. An improved semidirect MP2 gradient method
    Head-GORDON M.
    Molecular Physics 1999 96 (4), 673-679
  441. 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
  442. Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction
    Head-Gordon M., Oumi M., Maurice D.
    Molecular Physics 1999 96 (4), 593-602
  443. 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
  444. 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
  445. 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
  446. 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
  447. 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
  448. A multipole acceptability criterion for electronic structure theory
    Schwegler E., Challacombe M., Head-Gordon M.
    Journal of Chemical Physics 1998 109 (20), 8764-8769
  449. 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
  450. 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
  451. 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
  452. 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
  453. 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
  454. 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
  455. 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
  456. Non-iterative local second order Møller-Plesset theory
    Maslen P.E., Head-Gordon M.
    Chemical Physics Letters 1998 283 (2-Jan), 102-108
  457. 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
  458. 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
  459. Periodic boundary conditions and the fast multipole method
    Challacombe M., White C., Head-Gordon M.
    Journal of Chemical Physics 1997 107 (23), 10131-10140
  460. 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
  461. 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
  462. 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
  463. 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
  464. 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
  465. 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
  466. 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
  467. 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
  468. A J matrix engine for density functional theory calculations
    White C.A., Head-Gordon M.
    Journal of Chemical Physics 1996 104 (7), 2620-2629
  469. 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
  470. 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
  471. 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
  472. 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
  473. 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
  474. Fractional tiers in fast multipole method calculations
    White C.A., Head-Gordon M.
    Chemical Physics Letters 1996 257 (6-May), 647-650
  475. Quantum chemistry and molecular processes
    Head-Gordon M.
    Journal of Physical Chemistry 1996 100 (31), 13213-13225
  476. 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
  477. 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
  478. Molecular dynamics with electronic frictions
    Head-Gordon M., Tully J.C.
    The Journal of Chemical Physics 1995 103 (23), 10137-10145
  479. 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
  480. 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
  481. 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
  482. 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
  483. 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
  484. 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
  485. 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
  486. 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
  487. 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
  488. 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
  489. 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),
  490. 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
  491. 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
  492. 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
  493. 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
  494. 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-
  495. Internal rotation in conjugated molecules: Substituted ethylenes and benzenes
    Head-Gordon M., Pople J.A.
    Journal of Physical Chemistry 1993 97 (6), 1147-1151
  496. 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
  497. 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
  498. 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
  499. 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
  500. 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
  501. 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
  502. 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
  503. 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
  504. 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
  505. 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
  506. 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
  507. 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
  508. 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
  509. 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
  510. Internal rotation in conjugated molecules: nitroehtylene and nitrobenzene
    Head-Gordon M., Pople J.A.
    Chemical Physics Letters 1990 173 (6-May), 585-589
  511. 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
  512. Direct analytic SCF second derivatives and electric field properties
    Frisch M., Head-Gordon M., Pople J.
    Chemical Physics 1990 141 (3-Feb), 189-196
  513. 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
  514. A direct MP2 gradient method
    Frisch M.J., Head-Gordon M., Pople J.A.
    Chemical Physics Letters 1990 166 (3), 275-280
  515. 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
  516. 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
  517. 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
  518. 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
  519. 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
  520. 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
  521. 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
  522. MP2 energy evaluation by direct methods
    Head-Gordon M., Pople J.A., Frisch M.J.
    Chemical Physics Letters 1988 153 (6), 503-506
  523. 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
  524. 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
  525. Parallel algorithms for solving linear equations using Givens transformations
    Head-Gordon M., Piela P.
    Applied Mathematics Letters 1988 1 (1), III-IV
  526. 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
  527. 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
  528. 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
  529. Ab initio calculation of14n nuclear quadrupole coupling constants
    Brown R.D., Head-Gordon M.P.
    Molecular Physics 1987 61 (5), 1183-1191
  530. 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
  531. The calculation of molecular spin-rotation constants
    Brown R.D., Head-Gordon M.
    Chemical Physics 1986 105 (2-Jan),
  532. 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