Martin Head-Gordon, PhD - Publications

Affiliations: 
University of California, Berkeley, Berkeley, CA 
Area:
Theoretical Chemistry
Website:
http://www.lbl.gov/csd/directory/bio_head-gordon_m.html

361 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Stein CJ, Herbert JM, Head-Gordon M. The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients. The Journal of Chemical Physics. 151: 224111. PMID 31837687 DOI: 10.1063/1.5131020  0.92
2019 Rossomme E, Lininger CN, Bell AT, Head-Gordon T, Head-Gordon M. Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls. Physical Chemistry Chemical Physics : Pccp. PMID 31833489 DOI: 10.1039/c9cp04643g  1
2019 Lee J, Small DW, Head-Gordon M. Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states. The Journal of Chemical Physics. 151: 214103. PMID 31822103 DOI: 10.1063/1.5128795  1
2019 Lee J, Lin L, Head-Gordon M. Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. PMID 31794667 DOI: 10.1021/acs.jctc.9b00820  1
2019 Veccham SP, Lee J, Head-Gordon M. Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach. The Journal of Chemical Physics. 151: 194101. PMID 31757163 DOI: 10.1063/1.5125802  1
2019 Loipersberger M, Lee J, Mao Y, Das AK, Ikeda K, Thirman J, Head-Gordon T, Head-Gordon M. Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO and Pyridine and Imidazole. The Journal of Physical Chemistry. A. PMID 31621324 DOI: 10.1021/acs.jpca.9b08586  1
2019 Lee J, Bertels LW, Small DW, Head-Gordon M. Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma. Physical Review Letters. 123: 113001. PMID 31573235 DOI: 10.1103/PhysRevLett.123.113001  1
2019 Stauch T, Chakraborty R, Head-Gordon M. Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 31538686 DOI: 10.1002/cphc.201900853  0.52
2019 Hait D, Tubman NM, Levine DS, Whaley KB, Head-Gordon M. 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. Journal of Chemical Theory and Computation. PMID 31465217 DOI: 10.1021/acs.jctc.9b00674  0.52
2019 Das AK, Urban L, Leven I, Loipersberger M, Aldossary A, Head-Gordon M, Head-Gordon T. Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis. Journal of Chemical Theory and Computation. PMID 31408601 DOI: 10.1021/acs.jctc.9b00478  1
2019 Liu S, Li J, Bennett K, Ganoe B, Stauch T, Head-Gordon M, Hexemer A, Ushizima D, Head-Gordon T. A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography. The Journal of Physical Chemistry Letters. PMID 31305081 DOI: 10.1021/acs.jpclett.9b01570  1
2019 Gonthier JF, Head-Gordon M. Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers. Journal of Chemical Theory and Computation. PMID 31283231 DOI: 10.1021/acs.jctc.9b00050  0.36
2019 Yang T, Bertels L, Dangi BB, Li X, Head-Gordon M, Kaiser RI. Gas phase formation of c-SiC molecules in the circumstellar envelope of carbon stars. Proceedings of the National Academy of Sciences of the United States of America. PMID 31262805 DOI: 10.1073/pnas.1810370116  0.6
2019 Bertels LW, Lee J, Head-Gordon M. Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics and Intermolecular Interactions. The Journal of Physical Chemistry Letters. PMID 31259560 DOI: 10.1021/acs.jpclett.9b01641  1
2019 Lee J, Head-Gordon M. Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory. The Journal of Chemical Physics. 150: 244106. PMID 31255052 DOI: 10.1063/1.5097613  1
2019 Mao Y, Head-Gordon M. Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis. The Journal of Physical Chemistry Letters. PMID 31241961 DOI: 10.1021/acs.jpclett.9b01203  0.96
2019 Oosterbaan KJ, White AF, Head-Gordon M. Non-orthogonal configuration interaction with single substitutions for core-excited states: An extension to doublet radicals. Journal of Chemical Theory and Computation. PMID 31017781 DOI: 10.1021/acs.jctc.8b01259  0.64
2019 Xu B, Stein T, Ablikim U, Jiang L, Hendrix J, Head-Gordon M, Ahmed M. Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations. Faraday Discussions. PMID 31016308 DOI: 10.1039/c8fd00229k  0.88
2019 Schnorr K, Bhattacherjee A, Oosterbaan KJ, Delcey MG, Yang Z, Xue T, Attar AR, Chatterley AS, Head-Gordon M, Leone SR, Gessner O. Tracing the 267 nm-Induced Radical Formation in Dimethyl Disulfide Using Time-Resolved X-ray Absorption Spectroscopy. The Journal of Physical Chemistry Letters. PMID 30835480 DOI: 10.1021/acs.jpclett.9b00159  0.56
2019 Clark EL, Wong J, Garza AJ, Lin Z, Head-Gordon M, Bell AT. Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over Cu. Journal of the American Chemical Society. PMID 30798595 DOI: 10.1021/jacs.8b13201  1
2019 Dziedzic J, Head-Gordon T, Head-Gordon M, Skylaris CK. Mutually polarizable QM/MM model with in situ optimized localized basis functions. The Journal of Chemical Physics. 150: 074103. PMID 30795653 DOI: 10.1063/1.5080384  1
2019 Lee J, Head-Gordon M. Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C, C, and C fullerenes. Physical Chemistry Chemical Physics : Pccp. PMID 30762069 DOI: 10.1039/c8cp07613h  1
2018 Lee J, Small DW, Head-Gordon M. 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. The Journal of Chemical Physics. 149: 244121. PMID 30599726 DOI: 10.1063/1.5052667  1
2018 Phadke N, Mansoor E, Bondil M, Head-Gordon M, Bell AT. Mechanism and kinetics of propane dehydrogenation and cracking over Ga/H-MFI prepared via vapor-phase exchange of H-MFI with GaCl3. Journal of the American Chemical Society. PMID 30586991 DOI: 10.1021/jacs.8b11443  1
2018 Mao Y, Head-Gordon M, Shao Y. Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. Chemical Science. 9: 8598-8607. PMID 30568785 DOI: 10.1039/c8sc02990c  1
2018 Lee J, Huggins WJ, Head-Gordon M, Whaley KB. Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation. Journal of Chemical Theory and Computation. PMID 30485748 DOI: 10.1021/acs.jctc.8b01004  1
2018 Small DW, Head-Gordon M. 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. The Journal of Chemical Physics. 149: 144103. PMID 30316269 DOI: 10.1063/1.5046318  0.8
2018 Wu EC, Ge Q, Arsenault EA, Lewis NHC, Gruenke NL, Head-Gordon MJ, Fleming GR. Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study. Physical Chemistry Chemical Physics : Pccp. PMID 30311930 DOI: 10.1039/c8cp05264f  1
2018 Oosterbaan KJ, White AF, Head-Gordon M. Erratum: "Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states" [J. Chem. Phys. 149, 044116 (2018)]. The Journal of Chemical Physics. 149: 139901. PMID 30292210 DOI: 10.1063/1.5056181  0.64
2018 Garza AJ, Pakhira S, Bell AT, Mendoza-Cortes JL, Head-Gordon M. Reaction mechanism of the selective reduction of CO to CO by a tetraaza [CoNH] complex in the presence of protons. Physical Chemistry Chemical Physics : Pccp. PMID 30204173 DOI: 10.1039/c8cp01963k  1
2018 Ge Q, Head-Gordon M. Energy decomposition analysis for excimers using absolutely localized molecular orbitals within time-dependent density functional theory and configuration interaction with single excitations. Journal of Chemical Theory and Computation. PMID 30179473 DOI: 10.1021/acs.jctc.8b00537  1
2018 Lucas M, Thomas AM, Yang T, Kaiser RI, Mebel AM, Hait D, Head-Gordon M. Bimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism. The Journal of Physical Chemistry Letters. PMID 30133285 DOI: 10.1021/acs.jpclett.8b02303  0.6
2018 Lee J, Head-Gordon M. Regularized Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory: A Reliable Fifth-Order Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers. Journal of Chemical Theory and Computation. PMID 30130398 DOI: 10.1021/acs.jctc.8b00731  1
2018 Yost SR, Head-Gordon M. 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. Journal of Chemical Theory and Computation. PMID 30063831 DOI: 10.1021/acs.jctc.8b00697  0.48
2018 Mardirossian N, Head-Gordon M. Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional. The Journal of Chemical Physics. 148: 241736. PMID 29960332 DOI: 10.1063/1.5025226  0.88
2018 Garza AJ, Bell AT, Head-Gordon M. Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces. Journal of Chemical Theory and Computation. PMID 29746113 DOI: 10.1021/acs.jctc.8b00288  1
2018 Gonthier JF, Thirman J, Head-Gordon M. Understanding Non-Covalent Interactions: Correlated Energy Decomposition Analysis and Applications to Halogen Bonding. Chimia. 72: 193-198. PMID 29720307 DOI: 10.2533/chimia.2018.193  0.48
2018 Mao Y, Ge Q, Horn PR, Head-Gordon M. On the characterization of charge-transfer effects in non-covalently bound molecular complexes. Journal of Chemical Theory and Computation. PMID 29614855 DOI: 10.1021/acs.jctc.7b01256  1
2018 Ge Q, Mao Y, Head-Gordon M. Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals. The Journal of Chemical Physics. 148: 064105. PMID 29448791 DOI: 10.1063/1.5017510  1
2018 Garza A, Bell AT, Head-Gordon M. Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO2 on Copper? The Journal of Physical Chemistry Letters. PMID 29341623 DOI: 10.1021/acs.jpclett.7b03180  1
2017 Ruiz Pestana L, Mardirossian N, Head-Gordon M, Head-Gordon T. molecular dynamics simulations of liquid water using high quality meta-GGA functionals. Chemical Science. 8: 3554-3565. PMID 30155200 DOI: 10.1039/c6sc04711d  1
2017 Van der Mynsbrugge J, Janda A, Lin LC, Van Speybroeck V, Head-Gordon M, Bell AT. Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29239509 DOI: 10.1002/cphc.201701084  1
2017 Stern HL, Cheminal A, Yost SR, Broch K, Bayliss SL, Chen K, Tabachnyk M, Thorley K, Greenham N, Hodgkiss JM, Anthony J, Head-Gordon M, Musser AJ, Rao A, Friend RH. Vibronically coherent ultrafast triplet-pair formation and subsequent thermally activated dissociation control efficient endothermic singlet fission. Nature Chemistry. 9: 1205-1212. PMID 29168494 DOI: 10.1038/nchem.2856  1
2017 Thirman J, Engelage E, Huber SM, Head-Gordon M. Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis. Physical Chemistry Chemical Physics : Pccp. PMID 29159357 DOI: 10.1039/c7cp06959f  0.48
2017 Levine DS, Head-Gordon M. Energy decomposition analysis of single bonds within Kohn-Sham density functional theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 29158379 DOI: 10.1073/pnas.1715763114  0.52
2017 Demerdash O, Mao Y, Liu T, Head-Gordon M, Head-Gordon T. Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations. The Journal of Chemical Physics. 147: 161721. PMID 29096520 DOI: 10.1063/1.4999905  1
2017 Lehtola S, Tubman NM, Whaley KB, Head-Gordon M. Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation. The Journal of Chemical Physics. 147: 154105. PMID 29055342 DOI: 10.1063/1.4996044  0.64
2017 Gonthier JF, Head-Gordon M. Compressed representation of dispersion interactions and long-range electronic correlations. The Journal of Chemical Physics. 147: 144110. PMID 29031255 DOI: 10.1063/1.4997186  0.36
2017 Singh MR, Goodpaster JD, Weber AZ, Head-Gordon M, Bell AT. Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models. Proceedings of the National Academy of Sciences of the United States of America. PMID 28973926 DOI: 10.1073/pnas.1713164114  1
2017 Peverati R, Platt SP, Attah IK, Aziz SG, El-Shall MS, Head-Gordon M. Nucleophilic Aromatic Addition in Ionizing Environments: Observation and Analysis of New C-N Valence Bonds in Complexes between Naphthalene Radical Cation and Pyridine. Journal of the American Chemical Society. PMID 28759221 DOI: 10.1021/jacs.7b05756  0.68
2017 Small DW, Head-Gordon M. Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer. The Journal of Chemical Physics. 147: 024107. PMID 28711035 DOI: 10.1063/1.4991797  0.8
2017 Bera PP, Stein T, Head-Gordon M, Lee TJ. Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH3:H2O Molecular Ices Containing Purine. Astrobiology. PMID 28708419 DOI: 10.1089/ast.2016.1614  0.92
2017 White AF, Epifanovsky E, McCurdy CW, Head-Gordon M. Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering. The Journal of Chemical Physics. 146: 234107. PMID 28641431 DOI: 10.1063/1.4986950  0.8
2017 Stein T, Bandyopadhyay B, Troy TP, Fang Y, Kostko O, Ahmed M, Head-Gordon M. Ab initio dynamics and photoionization mass spectrometry reveal ion-molecule pathways from ionized acetylene clusters to benzene cation. Proceedings of the National Academy of Sciences of the United States of America. PMID 28484019 DOI: 10.1073/pnas.1616464114  0.88
2017 Mao Y, Shao Y, Dziedzic J, Skylaris CK, Head-Gordon T, Head-Gordon M. Performance of the AMOEBA water model in the vicinity of QM solutes: A diagnosis using energy decomposition analysis. Journal of Chemical Theory and Computation. PMID 28430427 DOI: 10.1021/acs.jctc.7b00089  1
2017 Levine DS, Head-Gordon M. Quantifying the Role of Orbital Contraction in Chemical Bonding. The Journal of Physical Chemistry Letters. 1967-1972. PMID 28414227 DOI: 10.1021/acs.jpclett.7b00766  0.52
2017 Witte J, Mardirossian N, Neaton JB, Head-Gordon M. Assessing DFT-D3 damping functions across widely-used density functionals: can we do better? Journal of Chemical Theory and Computation. PMID 28394597 DOI: 10.1021/acs.jctc.7b00176  1
2017 Mao Y, Horn PR, Head-Gordon M. Energy decomposition analysis in an adiabatic picture. Physical Chemistry Chemical Physics : Pccp. PMID 28176997 DOI: 10.1039/c6cp08039a  0.96
2017 Ge Q, Mao Y, White AF, Epifanovsky E, Closser KD, Head-Gordon M. Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations. The Journal of Chemical Physics. 146: 044111. PMID 28147535 DOI: 10.1063/1.4973611  1
2017 White AF, Head-Gordon M, McCurdy CW. Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules. The Journal of Chemical Physics. 146: 044112. PMID 28147521 DOI: 10.1063/1.4974761  0.64
2017 Manzer S, Epifanovsky E, Krylov AI, Head-Gordon M. A General Sparse Tensor Framework for Electronic Structure Theory. Journal of Chemical Theory and Computation. PMID 28118011 DOI: 10.1021/acs.jctc.6b00853  0.8
2017 Lee J, Small DW, Epifanovsky E, Head-Gordon M. Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes. Journal of Chemical Theory and Computation. PMID 28072533 DOI: 10.1021/acs.jctc.6b01092  1
2016 Tsivion E, Mason JA, Gonzalez MI, Long JR, Head-Gordon M. A computational study of CH storage in porous framework materials with metalated linkers: connecting the atomistic character of CH binding sites to usable capacity. Chemical Science. 7: 4503-4518. PMID 30155097 DOI: 10.1039/c6sc00529b  1
2016 Thirman J, Head-Gordon M. Efficient Implementation of Energy Decomposition Analysis for Second-Order Moller-Plesset Perturbation Theory and Application to Anion-π Interactions. The Journal of Physical Chemistry. A. PMID 28004932 DOI: 10.1021/acs.jpca.6b11516  0.48
2016 Mardirossian N, Ruiz Pestana L, Womack JC, Skylaris CK, Head-Gordon T, Head-Gordon M. Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals. The Journal of Physical Chemistry Letters. 35-40. PMID 27936759 DOI: 10.1021/acs.jpclett.6b02527  1
2016 Womack JC, Mardirossian N, Head-Gordon M, Skylaris CK. Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package. The Journal of Chemical Physics. 145: 204114. PMID 27908114 DOI: 10.1063/1.4967960  1
2016 Tsivion E, Veccham SP, Head-Gordon M. High Temperature Hydrogen Storage of Multiple molecules: Theoretical Insights from Metalated Catechols. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27860151 DOI: 10.1002/cphc.201601215  1
2016 Mardirossian N, Head-Gordon M. Note: The performance of new density functionals for a recent blind test of non-covalent interactions. The Journal of Chemical Physics. 145: 186101. PMID 27846681 DOI: 10.1063/1.4967424  1
2016 Dziedzic J, Mao Y, Shao Y, Ponder J, Head-Gordon T, Head-Gordon M, Skylaris CK. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field. The Journal of Chemical Physics. 145: 124106. PMID 27782640 DOI: 10.1063/1.4962909  1
2016 Lehtola S, Parkhill J, Head-Gordon M. Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models. The Journal of Chemical Physics. 145: 134110. PMID 27782439 DOI: 10.1063/1.4964317  0.64
2016 Mao Y, Demerdash O, Head-Gordon M, Head-Gordon T. Assessing water-water and water-ion dimer interactions in the AMOEBA force field using energy decomposition analysis of electronic structure calculations. Journal of Chemical Theory and Computation. PMID 27709939 DOI: 10.1021/acs.jctc.6b00764  1
2016 Levine DS, Horn PR, Mao Y, Head-Gordon M. Variational Energy Decomposition Analysis of Chemical Bonding I: Spin-Pure Analysis of Single Bonds. Journal of Chemical Theory and Computation. PMID 27571026 DOI: 10.1021/acs.jctc.6b00571  0.96
2016 Mardirossian N, Head-Gordon M. How accurate are the Minnesota density functionals for non-covalent interactions, isomerization energies, thermochemistry, and barrier heights involving molecules composed of main-group elements? Journal of Chemical Theory and Computation. PMID 27537680 DOI: 10.1021/acs.jctc.6b00637  1
2016 Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails JM, Zeng Q, Case DA, Eastman PK, Essex JW, Head-Gordon M, Pande VS, Ponder JW, et al. Advanced Potential Energy Surfaces for Molecular Simulation. The Journal of Physical Chemistry. B. PMID 27513316 DOI: 10.1021/acs.jpcb.6b06414  1
2016 Yost SR, Head-Gordon M. Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction. The Journal of Chemical Physics. 145: 054105. PMID 27497537 DOI: 10.1063/1.4959794  1
2016 Horn PR, Mao Y, Head-Gordon M. Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals. Physical Chemistry Chemical Physics : Pccp. PMID 27492057 DOI: 10.1039/c6cp03784d  0.96
2016 Tubman NM, Lee J, Takeshita TY, Head-Gordon M, Whaley KB. A deterministic alternative to the full configuration interaction quantum Monte Carlo method. The Journal of Chemical Physics. 145: 044112. PMID 27475353 DOI: 10.1063/1.4955109  1
2016 Mao Y, Horn PR, Mardirossian N, Head-Gordon T, Skylaris CK, Head-Gordon M. 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. The Journal of Chemical Physics. 145: 044109. PMID 27475350 DOI: 10.1063/1.4959125  1
2016 Bhowmick A, Brookes DH, Yost S, Dyson HJ, Forman-Kay JD, Gunter D, Head-Gordon M, Hura GL, Pande VS, Wemmer DE, Wright PE, Head-Gordon T. Finding Our Way in the Dark Proteome. Journal of the American Chemical Society. PMID 27387657 DOI: 10.1021/jacs.6b06543  1
2016 Mardirossian N, Head-Gordon M. ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. The Journal of Chemical Physics. 144: 214110. PMID 27276948 DOI: 10.1063/1.4952647  1
2016 Lehtola S, Head-Gordon M, Jonsson H. Complex orbitals, multiple local minima and symmetry breaking in Perdew-Zunger self-interaction corrected density-functional theory calculations. Journal of Chemical Theory and Computation. PMID 27232582 DOI: 10.1021/acs.jctc.6b00347  0.64
2016 Li YP, Bell AT, Head-Gordon M. Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules. Journal of Chemical Theory and Computation. PMID 27182658 DOI: 10.1021/acs.jctc.5b01177  1
2016 Goodpaster JD, Bell AT, Head-Gordon M. Identification of Possible Pathways for C-C Bond Formation During Electrochemical Reduction of CO2: New Theoretical Insights From an Improved Electrochemical Model. The Journal of Physical Chemistry Letters. PMID 27045040 DOI: 10.1021/acs.jpclett.6b00358  1
2016 Hauser AW, Horn PR, Head-Gordon M, Bell AT. A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction. Physical Chemistry Chemical Physics : Pccp. PMID 27041143 DOI: 10.1039/c6cp00360e  1
2016 Horn PR, Mao Y, Head-Gordon M. Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies. The Journal of Chemical Physics. 144: 114107. PMID 27004862 DOI: 10.1063/1.4942921  1
2016 Bandyopadhyay B, Stein T, Fang Y, Kostko O, White A, Head-Gordon M, Ahmed M. Probing Ionic Complexes of Ethylene and Acetylene with Vacuum Ultraviolet Radiation. The Journal of Physical Chemistry. A. PMID 26983013 DOI: 10.1021/acs.jpca.6b00107  0.88
2016 Horn PR, Head-Gordon M. Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations. The Journal of Chemical Physics. 144: 084118. PMID 26931692 DOI: 10.1063/1.4941849  0.96
2016 Yang T, Dangi BB, Kaiser RI, Bertels LW, Head-Gordon M. 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; X(2)Π) with Methylacetylene (CH3CCH; X(1)A1) and D4-Methylacetylene (CD3CCD; X(1)A1). The Journal of Physical Chemistry. A. PMID 26837568 DOI: 10.1021/acs.jpca.5b12457  0.76
2016 Klaus S, Trotochaud L, Cheng MJ, Head-Gordon M, Bell AT. 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 Chemelectrochem. 3: 66-73. DOI: 10.1002/celc.201500364  1
2015 Jurss JW, Khnayzer RS, Panetier JA, El Roz KA, Nichols EM, Head-Gordon M, Long JR, Castellano FN, Chang CJ. 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. Chemical Science. 6: 4954-4972. PMID 29142725 DOI: 10.1039/c5sc01414j  0.64
2015 Closser KD, Ge Q, Mao Y, Shao Y, Head-Gordon M. Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters. Journal of Chemical Theory and Computation. PMID 26609558 DOI: 10.1021/acs.jctc.5b00703  1
2015 Panetier JA, Letko CS, Tilley TD, Head-Gordon M. Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene) Catalyzed Proton Reduction. Journal of Chemical Theory and Computation. PMID 26598074 DOI: 10.1021/acs.jctc.5b00968  1
2015 Goldey MB, Belzunces B, Head-Gordon M. Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions. Journal of Chemical Theory and Computation. 11: 4159-68. PMID 26575911 DOI: 10.1021/acs.jctc.5b00509  1
2015 Witte J, Goldey M, Neaton JB, Head-Gordon M. Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches. Journal of Chemical Theory and Computation. 11: 1481-92. PMID 26574359 DOI: 10.1021/ct501050s  0.92
2015 Yang T, Dangi BB, Maksyutenko P, Kaiser RI, Bertels LW, Head-Gordon M. A 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; X(2)Π) with Allene (H2CCCH2; X(1)A1) and D4-Allene (D2CCCD2; X(1)A1). The Journal of Physical Chemistry. A. PMID 26535955 DOI: 10.1021/acs.jpca.5b09773  1
2015 Teo JM, Coghlan CJ, Evans JD, Tsivion E, Head-Gordon M, Sumby CJ, Doonan CJ. Hetero-bimetallic metal-organic polyhedra. Chemical Communications (Cambridge, England). PMID 26515807 DOI: 10.1039/c5cc08336b  1
2015 Zuev D, Jagau TC, Bravaya KB, Epifanovsky E, Shao Y, Sundstrom E, Head-Gordon M, Krylov AI. Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)]. The Journal of Chemical Physics. 143: 149901. PMID 26472400 DOI: 10.1063/1.4932100  1
2015 Horn PR, Head-Gordon M. Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions. The Journal of Chemical Physics. 143: 114111. PMID 26395691 DOI: 10.1063/1.4930534  1
2015 Thirman J, Head-Gordon M. An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals. The Journal of Chemical Physics. 143: 084124. PMID 26328835 DOI: 10.1063/1.4929479  1
2015 White AF, McCurdy CW, Head-Gordon M. Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions. The Journal of Chemical Physics. 143: 074103. PMID 26298111 DOI: 10.1063/1.4928529  1
2015 Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. What Is the Price of Open-Source Software? The Journal of Physical Chemistry Letters. 6: 2751-4. PMID 26266858 DOI: 10.1021/acs.jpclett.5b01258  0.92
2015 Mayhall NJ, Head-Gordon M. Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin-Flip Required. The Journal of Physical Chemistry Letters. 6: 1982-8. PMID 26263278 DOI: 10.1021/acs.jpclett.5b00733  1
2015 Hulvey Z, Vlaisavljevich B, Mason JA, Tsivion E, Dougherty TP, Bloch ED, Head-Gordon M, Smit B, Long JR, Brown CM. Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2. Journal of the American Chemical Society. PMID 26263038 DOI: 10.1021/jacs.5b06657  1
2015 Attah IK, Platt SP, Meot-Ner Mautner M, El-Shall MS, Peverati R, Head-Gordon M. 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. The Journal of Physical Chemistry Letters. 6: 1111-8. PMID 26262958 DOI: 10.1021/jz502438x  0.68
2015 Manzer S, Horn PR, Mardirossian N, Head-Gordon M. Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm. The Journal of Chemical Physics. 143: 024113. PMID 26178096 DOI: 10.1063/1.4923369  1
2015 Azar RJ, Head-Gordon M. Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions. The Journal of Chemical Physics. 142: 204101. PMID 26026428 DOI: 10.1063/1.4921377  1
2015 Small DW, Sundstrom EJ, Head-Gordon M. A simple way to test for collinearity in spin symmetry broken wave functions: general theory and application to generalized Hartree Fock. The Journal of Chemical Physics. 142: 094112. PMID 25747066 DOI: 10.1063/1.4913740  1
2015 Sankaranarayanapillai S, Sreekumar S, Gomes J, Grippo A, Arab GE, Head-Gordon M, Toste FD, Bell AT. Catalytic upgrading of biomass-derived methyl ketones to liquid transportation fuel precursors by an organocatalytic approach. Angewandte Chemie (International Ed. in English). 54: 4673-7. PMID 25704593 DOI: 10.1002/anie.201412470  1
2015 Mardirossian N, Head-Gordon M. Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-V. The Journal of Chemical Physics. 142: 074111. PMID 25702006 DOI: 10.1063/1.4907719  1
2015 Manzer SF, Epifanovsky E, Head-Gordon M. Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals. Journal of Chemical Theory and Computation. 11: 518-527. PMID 25691831 DOI: 10.1021/ct5008586  1
2015 White AF, Head-Gordon M, McCurdy CW. Complex basis functions revisited: implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation. The Journal of Chemical Physics. 142: 054103. PMID 25662632 DOI: 10.1063/1.4906940  1
2015 Small DW, Sundstrom EJ, Head-Gordon M. Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory. The Journal of Chemical Physics. 142: 024104. PMID 25591335 DOI: 10.1063/1.4905120  1
2015 Bera PP, Peverati R, Head-Gordon M, Lee TJ. Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragments. Physical Chemistry Chemical Physics : Pccp. 17: 1859-69. PMID 25474483 DOI: 10.1039/c4cp04480k  1
2015 Shylesh S, Hanna D, Gomes J, Canlas CG, Head-Gordon M, Bell AT. The role of hydroxyl group acidity on the activity of silica-supported secondary amines for the self-condensation of n-butanal. Chemsuschem. 8: 466-72. PMID 25314616 DOI: 10.1002/cssc.201402443  1
2015 White AF, Heide CJ, Saalfrank P, Head-Gordon M, Luppi E. Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction Molecular Physics. 1-10. DOI: 10.1080/00268976.2015.1119900  1
2015 Sharada SM, Stück D, Sundstrom EJ, Bell AT, Head-Gordon M. Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals Molecular Physics. DOI: 10.1080/00268976.2015.1014442  1
2015 Jurss JW, Khnayzer RS, Panetier JA, El Roz KA, Nichols EM, Head-Gordon M, Long JR, Castellano FN, Chang CJ. 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 Chemical Science. 6: 4954-4972. DOI: 10.1039/c5sc01414j  1
2015 Attah IK, Platt SP, Meot-Ner M, El-Shall MS, Peverati R, Head-Gordon M. 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 Journal of Physical Chemistry Letters. 6: 1111-1118. DOI: 10.1021/jz502438x  1
2015 Zhang M, El-Roz M, Frei H, Mendoza-Cortes JL, Head-Gordon M, Lacy DC, Peters JC. Visible light sensitized CO2 activation by the tetraaza [CoIIN4H(MeCN)]2+ complex investigated by FT-IR spectroscopy and DFT calculations Journal of Physical Chemistry C. 119: 4645-4654. DOI: 10.1021/jp5127738  1
2015 Li YP, Gomes J, Sharada SM, Bell AT, Head-Gordon M. 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 Journal of Physical Chemistry C. 119: 1840-1850. DOI: 10.1021/jp509921r  1
2015 Witte J, Goldey M, Neaton JB, Head-Gordon M. Beyond energies: Geometries of nonbonded molecular complexes as metrics for assessing electronic structure approaches Journal of Chemical Theory and Computation. 11: 1481-1492. DOI: 10.1021/ct501050s  1
2015 Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. What is the price of open-source software? Journal of Physical Chemistry Letters. 6: 2751-2754. DOI: 10.1021/acs.jpclett.5b01258  1
2015 Mayhall NJ, Head-Gordon M. Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still only One Spin-Flip Required Journal of Physical Chemistry Letters. 6: 1982-1988. DOI: 10.1021/acs.jpclett.5b00733  1
2015 Tranca DC, Zimmerman PM, Gomes J, Lambrecht D, Keil FJ, Head-Gordon M, Bell AT. Hexane Cracking on ZSM-5 and Faujasite Zeolites: A QM/MM/QCT Study Journal of Physical Chemistry C. 119: 28836-28853. DOI: 10.1021/acs.jpcc.5b07457  1
2015 Cheng MJ, Kwon Y, Head-Gordon M, Bell AT. Tailoring Metal-Porphyrin-Like Active Sites on Graphene to Improve the Efficiency and Selectivity of Electrochemical CO2 Reduction Journal of Physical Chemistry C. 119: 21345-21352. DOI: 10.1021/acs.jpcc.5b05518  1
2015 Janda A, Vlaisavljevich B, Lin LC, Mallikarjun Sharada S, Smit B, Head-Gordon M, Bell AT. Adsorption thermodynamics and intrinsic activation parameters for monomolecular cracking of n-alkanes on brønsted acid sites in zeolites Journal of Physical Chemistry C. 119: 10427-10438. DOI: 10.1021/acs.jpcc.5b01715  1
2015 Wu J, Mallikarjun Sharada S, Ho C, Hauser AW, Head-Gordon M, Bell AT. Ethane and propane dehydrogenation over PtIr/Mg(Al)O Applied Catalysis a: General. 506: 25-32. DOI: 10.1016/j.apcata.2015.08.029  1
2014 Huang Y, Goldey M, Head-Gordon M, Beran GJ. Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller-Plesset Perturbation Theory with Coupled Kohn-Sham Dispersion. Journal of Chemical Theory and Computation. 10: 2054-63. PMID 26580532 DOI: 10.1021/ct5002329  1
2014 Small DW, Lawler KV, Head-Gordon M. Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes. Journal of Chemical Theory and Computation. 10: 2027-40. PMID 26580529 DOI: 10.1021/ct500112y  1
2014 Mayhall NJ, Goldey M, Head-Gordon M. A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations. Journal of Chemical Theory and Computation. 10: 589-99. PMID 26580035 DOI: 10.1021/ct400898p  1
2014 Thirman J, Head-Gordon M. Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions. The Journal of Physical Chemistry Letters. 5: 1380-5. PMID 26269983 DOI: 10.1021/jz500165u  0.48
2014 Tsivion E, Long JR, Head-Gordon M. Hydrogen physisorption on metal-organic framework linkers and metalated linkers: a computational study of the factors that control binding strength. Journal of the American Chemical Society. 136: 17827-35. PMID 25415078 DOI: 10.1021/ja5101323  1
2014 Mayhall NJ, Head-Gordon M. Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required. The Journal of Chemical Physics. 141: 134111. PMID 25296788 DOI: 10.1063/1.4896659  1
2014 Peverati R, Bera PP, Lee TJ, Head-Gordon M. Formation and stability of C₆H₃⁺ isomers. The Journal of Physical Chemistry. A. 118: 10109-16. PMID 25285962 DOI: 10.1021/jp5081862  1
2014 Mayhall NJ, Horn PR, Sundstrom EJ, Head-Gordon M. Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules. Physical Chemistry Chemical Physics : Pccp. 16: 22694-705. PMID 25233435 DOI: 10.1039/c4cp02818j  1
2014 Kapelewski MT, Geier SJ, Hudson MR, Stück D, Mason JA, Nelson JN, Xiao DJ, Hulvey Z, Gilmour E, FitzGerald SA, Head-Gordon M, Brown CM, Long JR. 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. Journal of the American Chemical Society. 136: 12119-29. PMID 25130365 DOI: 10.1021/ja506230r  1
2014 Mayhall NJ, Head-Gordon M. 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. The Journal of Chemical Physics. 141: 044112. PMID 25084886 DOI: 10.1063/1.4889918  1
2014 Hauser AW, Mardirossian N, Panetier JA, Head-Gordon M, Bell AT, Schwerdtfeger P. Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation. Angewandte Chemie (International Ed. in English). 53: 9957-60. PMID 25044879 DOI: 10.1002/anie.201403145  1
2014 Zuev D, Jagau TC, Bravaya KB, Epifanovsky E, Shao Y, Sundstrom E, Head-Gordon M, Krylov AI. Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks. The Journal of Chemical Physics. 141: 024102. PMID 25027994 DOI: 10.1063/1.4885056  1
2014 Letko CS, Panetier JA, Head-Gordon M, Tilley TD. Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes. Journal of the American Chemical Society. 136: 9364-76. PMID 24950387 DOI: 10.1021/ja5019755  1
2014 Mardirossian N, Head-Gordon M. 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. The Journal of Chemical Physics. 140: 18A527. PMID 24832335 DOI: 10.1063/1.4868117  1
2014 Sharada SM, Bell AT, Head-Gordon M. A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searches. The Journal of Chemical Physics. 140: 164115. PMID 24784261 DOI: 10.1063/1.4871660  1
2014 Closser KD, Gessner O, Head-Gordon M. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states. The Journal of Chemical Physics. 140: 134306. PMID 24712792 DOI: 10.1063/1.4869193  1
2014 Sundstrom EJ, Head-Gordon M. Non-orthogonal configuration interaction for the calculation of multielectron excited states. The Journal of Chemical Physics. 140: 114103. PMID 24655168 DOI: 10.1063/1.4868120  1
2014 Witte J, Neaton JB, Head-Gordon M. Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex. The Journal of Chemical Physics. 140: 104707. PMID 24628196 DOI: 10.1063/1.4867698  1
2014 Goldey M, Head-Gordon M. Separate electronic attenuation allowing a spin-component-scaled second-order Møller-Plesset theory to be effective for both thermochemistry and noncovalent interactions. The Journal of Physical Chemistry. B. 118: 6519-25. PMID 24564860 DOI: 10.1021/jp4126478  1
2014 Mardirossian N, Head-Gordon M. ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy. Physical Chemistry Chemical Physics : Pccp. 16: 9904-24. PMID 24430168 DOI: 10.1039/c3cp54374a  1
2014 Head-Gordon M. Editorial Molecular Physics. 112: 2515. DOI: 10.1080/00268976.2014.968325  1
2014 Head-Gordon M, Lüthi HP, Gauss J, Schaefer HF, Stanton JF. Introduction to proceedings of Molecular Quantum Mechanics 2013: Electron correlation: The many-body problem at the heart of chemistry Molecular Physics. 112: 557-558. DOI: 10.1080/00268976.2014.881089  1
2014 Goldey M, DiStasio RA, Shao Y, Head-Gordon M. 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 Molecular Physics. 112: 836-843. DOI: 10.1080/00268976.2013.869363  1
2014 Thirman J, Head-Gordon M. Electrostatic domination of the effect of electron correlation in intermolecular interactions Journal of Physical Chemistry Letters. 5: 1380-1385. DOI: 10.1021/jz500165u  1
2014 Cheng MJ, Head-Gordon M, Bell AT. 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 Journal of Physical Chemistry C. 118: 29482-29491. DOI: 10.1021/jp507638v  1
2014 Li YP, Head-Gordon M, Bell AT. Computational study of p -xylene synthesis from ethylene and 2,5-dimethylfuran catalyzed by H-BEA Journal of Physical Chemistry C. 118: 22090-22095. DOI: 10.1021/jp506664c  1
2014 Gomes J, Head-Gordon M, Bell AT. Reaction dynamics of zeolite-catalyzed alkene methylation by methanol Journal of Physical Chemistry C. 118: 21409-21419. DOI: 10.1021/jp502804q  1
2014 Huang Y, Goldey M, Head-Gordon M, Beran GJO. Achieving high-accuracy intermolecular interactions by combining Coulomb-attenuated second-order Møller-Plesset perturbation theory with coupled Kohn-Sham dispersion Journal of Chemical Theory and Computation. 10: 2054-2063. DOI: 10.1021/ct5002329  1
2014 Small DW, Lawler KV, Head-Gordon M. Coupled cluster valence bond method: Efficient computer implementation and application to multiple bond dissociations and strong correlations in the acenes Journal of Chemical Theory and Computation. 10: 2027-2040. DOI: 10.1021/ct500112y  1
2014 Mayhall NJ, Goldey M, Head-Gordon M. A quasidegenerate second-order perturbation theory approximation to RAS- n SF for excited states and strong correlations Journal of Chemical Theory and Computation. 10: 589-599. DOI: 10.1021/ct400898p  1
2014 Hanna DG, Shylesh S, Li YP, Krishna S, Head-Gordon M, Bell AT. Experimental and theoretical study of n -butanal self-condensation over ti species supported on silica Acs Catalysis. 4: 2908-2916. DOI: 10.1021/cs500704b  1
2014 Li YP, Head-Gordon M, Bell AT. Analysis of the reaction mechanism and catalytic activity of metal-substituted beta zeolite for the isomerization of glucose to fructose Acs Catalysis. 4: 1537-1545. DOI: 10.1021/cs401054f  1
2014 Goldey MB, Head-Gordon M. Convergence of attenuated second order Møller-Plesset perturbation theory towards the complete basis set limit Chemical Physics Letters. 608: 249-254. DOI: 10.1016/j.cplett.2014.05.092  1
2014 Shylesh S, Hanna D, Gomes J, Krishna S, Canlas CG, Head-Gordon M, Bell AT. Tailoring the cooperative acid-base effects in silica-supported amine catalysts: Applications in the continuous gas-phase self-condensation of n-butanal Chemcatchem. 6: 1283-1290. DOI: 10.1002/cctc.201301087  1
2014 Li YP, Head-Gordon M, Bell AT. Computational study of p-xylene synthesis from ethylene and 2,5-dimethylfuran catalyzed by H-BEA Journal of Physical Chemistry C. 118: 22090-22095.  1
2013 Mardirossian N, Head-Gordon M. Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies. Journal of Chemical Theory and Computation. 9: 4453-61. PMID 26589163 DOI: 10.1021/ct400660j  1
2013 Mardirossian N, Lambrecht DS, McCaslin L, Xantheas SS, Head-Gordon M. The Performance of Density Functionals for Sulfate-Water Clusters. Journal of Chemical Theory and Computation. 9: 1368-80. PMID 26587599 DOI: 10.1021/ct4000235  1
2013 Stück D, Head-Gordon M. Regularized orbital-optimized second-order perturbation theory. The Journal of Chemical Physics. 139: 244109. PMID 24387359 DOI: 10.1063/1.4851816  1
2013 Bera PP, Head-Gordon M, Lee TJ. Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers. The Journal of Chemical Physics. 139: 174302. PMID 24206293 DOI: 10.1063/1.4826138  1
2013 Hauser AW, Gomes J, Bajdich M, Head-Gordon M, Bell AT. Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes. Physical Chemistry Chemical Physics : Pccp. 15: 20727-34. PMID 24196250 DOI: 10.1039/c3cp53796j  1
2013 Luppi E, Head-Gordon M. The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction. The Journal of Chemical Physics. 139: 164121. PMID 24182018 DOI: 10.1063/1.4824482  1
2013 Goldey M, Dutoi A, Head-Gordon M. Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis. Physical Chemistry Chemical Physics : Pccp. 15: 15869-75. PMID 23942866 DOI: 10.1039/c3cp51826d  1
2013 Bell F, Ruan QN, Golan A, Horn PR, Ahmed M, Leone SR, Head-Gordon M. Dissociative photoionization of glycerol and its dimer occurs predominantly via a ternary hydrogen-bridged ion-molecule complex. Journal of the American Chemical Society. 135: 14229-39. PMID 23924376 DOI: 10.1021/ja405511v  1
2013 Peverati R, Head-Gordon M. Orbital optimized double-hybrid density functionals. The Journal of Chemical Physics. 139: 024110. PMID 23862932 DOI: 10.1063/1.4812689  1
2013 Horn PR, Sundstrom EJ, Baker TA, Head-Gordon M. Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals. The Journal of Chemical Physics. 138: 134119. PMID 23574220 DOI: 10.1063/1.4798224  1
2013 Azar RJ, Horn PR, Sundstrom EJ, Head-Gordon M. Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer. The Journal of Chemical Physics. 138: 084102. PMID 23464135 DOI: 10.1063/1.4792434  1
2013 Zimmerman PM, Musgrave CB, Head-Gordon M. A correlated electron view of singlet fission. Accounts of Chemical Research. 46: 1339-47. PMID 23427823 DOI: 10.1021/ar3001734  1
2013 Bera PP, Head-Gordon M, Lee TJ. Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene. Physical Chemistry Chemical Physics : Pccp. 15: 2012-23. PMID 23258256 DOI: 10.1039/c2cp43740f  1
2013 Sumida K, Stück D, Mino L, Chai JD, Bloch ED, Zavorotynska O, Murray LJ, Dinc? M, Chavan S, Bordiga S, Head-Gordon M, Long JR. Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal-organic frameworks. Journal of the American Chemical Society. 135: 1083-91. PMID 23244036 DOI: 10.1021/ja310173e  1
2013 Bell F, Zimmerman PM, Casanova D, Goldey M, Head-Gordon M. Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips. Physical Chemistry Chemical Physics : Pccp. 15: 358-66. PMID 23169047 DOI: 10.1039/c2cp43293e  1
2013 Parker DSN, Wilson AV, Kaiser RI, Mayhall NJ, Head-Gordon M, Tielens AGGM. On the formation of silacyclopropenylidene (c-SiC2H2) and its role in the organosilicon chemistry in the interstellar medium Astrophysical Journal. 770. DOI: 10.1088/0004-637X/770/1/33  1
2013 Nippe M, Khnayzer RS, Panetier JA, Zee DZ, Olaiya BS, Head-Gordon M, Chang CJ, Castellano FN, Long JR. Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe Chemical Science. 4: 3934-3945. DOI: 10.1039/c3sc51660a  1
2013 Mallikarjun Sharada S, Zimmerman PM, Bell AT, Head-Gordon M. Insights into the kinetics of cracking and dehydrogenation reactions of light alkanes in H-MFI Journal of Physical Chemistry C. 117: 12600-12611. DOI: 10.1021/jp402506m  1
2013 Mardirossian N, Head-Gordon M. Characterizing and understanding the remarkably slow basis set convergence of several minnesota density functionals for intermolecular interaction energies Journal of Chemical Theory and Computation. 9: 4453-4461. DOI: 10.1021/ct400660j  1
2013 Mardirossian N, Lambrecht DS, McCaslin L, Xantheas SS, Head-Gordon M. The performance of density functionals for sulfate-water clusters Journal of Chemical Theory and Computation. 9: 1368-1380. DOI: 10.1021/ct4000235  1
2013 Raghavachari K, Trucks GW, Pople JA, Head-Gordon M. Reprint of: A fifth-order perturbation comparison of electron correlation theories Chemical Physics Letters. 589: 37-40. DOI: 10.1016/j.cplett.2013.08.064  1
2012 Mallikarjun Sharada S, Zimmerman PM, Bell AT, Head-Gordon M. Automated Transition State Searches without Evaluating the Hessian. Journal of Chemical Theory and Computation. 8: 5166-74. PMID 26593206 DOI: 10.1021/ct300659d  1
2012 Goldey M, Head-Gordon M. Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller-Plesset Calculations in the Small Aug-cc-pVDZ Basis Set. The Journal of Physical Chemistry Letters. 3: 3592-8. PMID 26290993 DOI: 10.1021/jz301694b  0.92
2012 Zimmerman PM, Bell F, Goldey M, Bell AT, Head-Gordon M. Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons. The Journal of Chemical Physics. 137: 164110. PMID 23126698 DOI: 10.1063/1.4759076  1
2012 Zimmerman PM, Tranca DC, Gomes J, Lambrecht DS, Head-Gordon M, Bell AT. Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI. Journal of the American Chemical Society. 134: 19468-76. PMID 23072346 DOI: 10.1021/ja3089372  1
2012 Cobar EA, Horn PR, Bergman RG, Head-Gordon M. Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis. Physical Chemistry Chemical Physics : Pccp. 14: 15328-39. PMID 23052011 DOI: 10.1039/c2cp42522j  1
2012 Small DW, Head-Gordon M. A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking. The Journal of Chemical Physics. 137: 114103. PMID 22998245 DOI: 10.1063/1.4751485  1
2012 Sundstrom EJ, Yang X, Thoi VS, Karunadasa HI, Chang CJ, Long JR, Head-Gordon M. Computational and experimental study of the mechanism of hydrogen generation from water by a molecular molybdenum-oxo electrocatalyst. Journal of the American Chemical Society. 134: 5233-42. PMID 22356562 DOI: 10.1021/ja210949r  1
2012 Kurlancheek W, Lochan R, Lawler K, Head-Gordon M. Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method. The Journal of Chemical Physics. 136: 054113. PMID 22320731 DOI: 10.1063/1.3679658  1
2012 Azar RJ, Head-Gordon M. An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level. The Journal of Chemical Physics. 136: 024103. PMID 22260560 DOI: 10.1063/1.3674992  1
2012 Lambrecht DS, McCaslin L, Xantheas SS, Epifanovsky E, Head-Gordon M. Refined energetic ordering for sulphate-water (n =3-6) clusters using high-level electronic structure calculations Molecular Physics. 110: 2513-2521. DOI: 10.1080/00268976.2012.708442  1
2012 Makri N, Head-Gordon M, Chandler D, Yang W. Introduction Molecular Physics. 110: 493. DOI: 10.1080/00268976.2012.692515  1
2012 Young RM, Azar RJ, Yandell MA, King SB, Head-Gordon M, Neumark DM. Iodide solvation in tetrahydrofuran clusters: I -(THF) n (1 ≤ n ≤ 30) Molecular Physics. 110: 1787-1799. DOI: 10.1080/00268976.2012.679637  1
2012 Luppi E, Head-Gordon M. 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 Molecular Physics. 110: 909-923. DOI: 10.1080/00268976.2012.675448  1
2012 Goldey M, Head-Gordon M. Attenuating away the errors in inter- and intramolecular interactions from second-order Møller-plesset calculations in the small aug-cc-pVDZ basis set Journal of Physical Chemistry Letters. 3: 3592-3598. DOI: 10.1021/jz301694b  1
2012 Gomes J, Zimmerman PM, Head-Gordon M, Bell AT. 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 Journal of Physical Chemistry C. 116: 15406-15414. DOI: 10.1021/jp303321s  1
2012 Mallikarjun Sharada S, Zimmerman PM, Bell AT, Head-Gordon M. Automated transition state searches without evaluating the hessian Journal of Chemical Theory and Computation. 8: 5166-5174. DOI: 10.1021/ct300659d  1
2012 Behn A, Zakzeski J, Head-Gordon M, Bell AT. 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 Journal of Molecular Catalysis a: Chemical. 361: 91-97. DOI: 10.1016/j.molcata.2012.05.006  1
2012 Mlinar AN, Zimmerman PM, Celik FE, Head-Gordon M, Bell AT. Effects of Brønsted-acid site proximity on the oligomerization of propene in H-MFI Journal of Catalysis. 288: 65-73. DOI: 10.1016/j.jcat.2012.01.002  1
2012 Gomes JS, Head-Gordon M, Bell AT. Reaction dynamics of alkene methylation in H-MFI Aiche 2012 - 2012 Aiche Annual Meeting, Conference Proceedings 1
2011 Behn A, Zimmerman PM, Bell AT, Head-Gordon M. Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications. Journal of Chemical Theory and Computation. 7: 4019-25. PMID 26598348 DOI: 10.1021/ct200654u  1
2011 Zimmerman PM, Head-Gordon M, Bell AT. Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites. Journal of Chemical Theory and Computation. 7: 1695-703. PMID 26596433 DOI: 10.1021/ct2001655  1
2011 Brandhorst K, Head-Gordon M. Fast Sparse Cholesky Decomposition and Inversion using Nested Dissection Matrix Reordering. Journal of Chemical Theory and Computation. 7: 351-68. PMID 26596157 DOI: 10.1021/ct100618s  0.52
2011 Ramos-Cordoba E, Lambrecht DS, Head-Gordon M. Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations. Faraday Discussions. 150: 345-62; discussion 3. PMID 22457956 DOI: 10.1039/c1fd00004g  1
2011 Bell AT, Head-Gordon M. Quantum mechanical modeling of catalytic processes. Annual Review of Chemical and Biomolecular Engineering. 2: 453-77. PMID 22432627 DOI: 10.1146/annurev-chembioeng-061010-114108  1
2011 Behn A, Zimmerman PM, Bell AT, Head-Gordon M. Efficient exploration of reaction paths via a freezing string method. The Journal of Chemical Physics. 135: 224108. PMID 22168681 DOI: 10.1063/1.3664901  1
2011 Stück D, Baker TA, Zimmerman P, Kurlancheek W, Head-Gordon M. On the nature of electron correlation in C60. The Journal of Chemical Physics. 135: 194306. PMID 22112081 DOI: 10.1063/1.3661158  1
2011 Zimmerman PM, Bell F, Casanova D, Head-Gordon M. Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets. Journal of the American Chemical Society. 133: 19944-52. PMID 22084927 DOI: 10.1021/ja208431r  1
2011 Mardirossian N, Parkhill JA, Head-Gordon M. Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent tests. Physical Chemistry Chemical Physics : Pccp. 13: 19325-37. PMID 21956624 DOI: 10.1039/c1cp21635j  1
2011 Lambrecht DS, Clark GN, Head-Gordon T, Head-Gordon M. Exploring the rich energy landscape of sulfate-water clusters SO4(2-) (H2O)(n=3-7): an electronic structure approach. The Journal of Physical Chemistry. A. 115: 11438-54. PMID 21888323 DOI: 10.1021/jp206064n  1
2011 Small DW, Head-Gordon M. Post-modern valence bond theory for strongly correlated electron spins. Physical Chemistry Chemical Physics : Pccp. 13: 19285-97. PMID 21850301 DOI: 10.1039/c1cp21832h  1
2011 Parkhill JA, Azar J, Head-Gordon M. The formulation and performance of a perturbative correction to the perfect quadruples model. The Journal of Chemical Physics. 134: 154112. PMID 21513380 DOI: 10.1063/1.3582729  1
2011 Azar J, Kurlancheek W, Head-Gordon M. Characterization of electronically excited states in anionic acetonitrile clusters. Physical Chemistry Chemical Physics : Pccp. 13: 9147-54. PMID 21465037 DOI: 10.1039/c1cp20089e  1
2011 Lambrecht DS, Clark GN, Head-Gordon T, Head-Gordon M. Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics. The Journal of Physical Chemistry. A. 115: 5928-35. PMID 21405045 DOI: 10.1021/jp110334w  1
2011 Lambrecht DS, Brandhorst K, Miller WH, McCurdy CW, Head-Gordon M. A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theory. The Journal of Physical Chemistry. A. 115: 2794-801. PMID 21391690 DOI: 10.1021/jp108218w  1
2011 Head-Gordon M. Topical review introduction Molecular Physics. 109: 2471. DOI: 10.1080/00268976.2011.620325  1
2011 Bera PP, Head-Gordon M, Lee TJ. Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and molecules Astronomy and Astrophysics. 535. DOI: 10.1051/0004-6361/201117103  1
2011 Gilson AI, Van Der Rest G, Chamot-Rooke J, Kurlancheek W, Head-Gordon M, Jacquemin D, Frison G. Ground electronic state of peptide cation radicals: A delocalized unpaired electron? Journal of Physical Chemistry Letters. 2: 1426-1431. DOI: 10.1021/jz2004792  1
2011 Behn A, Zimmerman PM, Bell AT, Head-Gordon M. Incorporating linear synchronous transit interpolation into the growing string method: Algorithm and applications Journal of Chemical Theory and Computation. 7: 4019-4025. DOI: 10.1021/ct200654u  1
2011 Zimmerman PM, Head-Gordon M, Bell AT. Selection and validation of charge and lennard-jones parameters for QM/MM simulations of hydrocarbon interactions with zeolites Journal of Chemical Theory and Computation. 7: 1695-1703. DOI: 10.1021/ct2001655  1
2011 Brandhorst K, Head-Gordon M. Fast sparse Cholesky decomposition and inversion using nested dissection matrix reordering Journal of Chemical Theory and Computation. 7: 351-368. DOI: 10.1021/ct100618s  1
2011 Mak AM, Lawler KV, Head-Gordon M. Approximate spin-projected broken symmetry energies from optimized orbitals that are unrestricted in active pairs Chemical Physics Letters. 515: 173-178. DOI: 10.1016/j.cplett.2011.08.076  1
2011 Zimmerman PM, Bell F, Head-Gordon M. Multiple exciton generation in organic materials through singlet fission: A theoretical perspective 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings 1
2011 Zimmerman PM, Bell F, Head-Gordon M. Model systems for singlet fission in organic solar cells Acs National Meeting Book of Abstracts 1
2010 Booth CH, Kazhdan D, Werkema EL, Walter MD, Lukens WW, Bauer ED, Hu YJ, Maron L, Eisenstein O, Head-Gordon M, Andersen RA. Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines. Journal of the American Chemical Society. 132: 17537-49. PMID 21090709 DOI: 10.1021/ja106902s  1
2010 Steele RP, Head-Gordon M, Tully JC. Ab initio molecular dynamics with dual basis set methods. The Journal of Physical Chemistry. A. 114: 11853-60. PMID 20939545 DOI: 10.1021/jp107342g  1
2010 Parkhill JA, Head-Gordon M. A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: the singles+doubles models. The Journal of Chemical Physics. 133: 124102. PMID 20886919 DOI: 10.1063/1.3483556  1
2010 Baker TA, Head-Gordon M. Modeling the charge transfer between alkali metals and polycyclic aromatic hydrocarbons using electronic structure methods. The Journal of Physical Chemistry. A. 114: 10326-33. PMID 20806955 DOI: 10.1021/jp105864v  1
2010 Bell F, Casanova D, Head-Gordon M. Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states. Journal of the American Chemical Society. 132: 11314-22. PMID 20698698 DOI: 10.1021/ja104772w  1
2010 Closser KD, Head-Gordon M. Ab initio calculations on the electronically excited states of small helium clusters. The Journal of Physical Chemistry. A. 114: 8023-32. PMID 20684573 DOI: 10.1021/jp103532q  1
2010 Parkhill JA, Head-Gordon M. A tractable and accurate electronic structure method for static correlations: the perfect hextuples model. The Journal of Chemical Physics. 133: 024103. PMID 20632744 DOI: 10.1063/1.3456001  1
2010 Lawler KV, Small DW, Head-Gordon M. Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods. The Journal of Physical Chemistry. A. 114: 2930-8. PMID 20141227 DOI: 10.1021/jp911009f  1
2010 Ponder JW, Wu C, Ren P, Pande VS, Chodera JD, Schnieders MJ, Haque I, Mobley DL, Lambrecht DS, DiStasio RA, Head-Gordon M, Clark GN, Johnson ME, Head-Gordon T. Current status of the AMOEBA polarizable force field. The Journal of Physical Chemistry. B. 114: 2549-64. PMID 20136072 DOI: 10.1021/jp910674d  1
2010 Steele RP, Distasio RA, Head-Gordon M, Li Y, Galli G. The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers. Physical Chemistry Chemical Physics : Pccp. 12: 82-96. PMID 20024447 DOI: 10.1039/b902194a  1
2010 Dreuw A, Plötner J, Wormit M, Head-Gordon M, Dean Dutoi A. An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory Zeitschrift Fur Physikalische Chemie. 224: 311-324. DOI: 10.1524/zpch.2010.6107  1
2010 Bartlett RJ, Crawford TD, Head-Gordon M, Sherrill CD. Introduction to proceedings of Molecular Quantum Mechanics 2010: From methylene to DNA and beyond Molecular Physics. 108: 2437-2438. DOI: 10.1080/00268976.2010.527709  1
2010 Liu F, Gan Z, Shao Y, Hsu CP, Dreuw A, Head-Gordon M, Miller BT, Brooks BR, Yu JG, Furlani TR, Kong J. A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation Molecular Physics. 108: 2791-2800. DOI: 10.1080/00268976.2010.526642  1
2010 Bell F, Lambrecht DS, Head-Gordon M. Higher order singular value decomposition in quantum chemistry Molecular Physics. 108: 2759-2773. DOI: 10.1080/00268976.2010.523713  1
2010 Head-Gordon M. Molecular Physics: Editorial Molecular Physics. 108: 1677. DOI: 10.1080/00268976.2010.501560  1
2010 Parkhill JA, Head-Gordon M. A sparse framework for the derivation and implementation of fermion algebra Molecular Physics. 108: 513-522. DOI: 10.1080/00268971003662896  1
2010 Behn A, Head-Gordon M, Bell AT. Weak interligand interactions with major structural consequences in Rh(CO)2(CF3COO)3 Organometallics. 29: 1144-1149. DOI: 10.1021/om900945z  1
2010 Goodrow A, Bell AT, Head-Gordon M. A strategy for obtaining a more accurate transition state estimate using the growing string method Chemical Physics Letters. 484: 392-398. DOI: 10.1016/j.cplett.2009.11.050  1
2010 Baker TA, Head-Gordon M. Using electronic structure theory to understand the interaction of Lithium with polycyclic aromatic hydrocarbons: Problems with density functional theory due to self-interaction and delocalization Acs National Meeting Book of Abstracts 1
2009 Steele RP, DiStasio RA, Head-Gordon M. Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets. Journal of Chemical Theory and Computation. 5: 1560-72. PMID 26609849 DOI: 10.1021/ct900058p  1
2009 Rhee YM, Casanova D, Head-Gordon M. Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction. Journal of Chemical Theory and Computation. 5: 1224-36. PMID 26609713 DOI: 10.1021/ct800509z  1
2009 Thom AJ, Sundstrom EJ, Head-Gordon M. LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst. Physical Chemistry Chemical Physics : Pccp. 11: 11297-304. PMID 20024398 DOI: 10.1039/b915364k  1
2009 Chai JD, Head-Gordon M. Long-range corrected double-hybrid density functionals. The Journal of Chemical Physics. 131: 174105. PMID 19894996 DOI: 10.1063/1.3244209  1
2009 Zakzeski J, Burton S, Behn A, Head-Gordon M, Bell AT. Spectroscopic investigation of the species involved in the rhodium-catalyzed oxidative carbonylation of toluene to toluic acid. Physical Chemistry Chemical Physics : Pccp. 11: 9903-11. PMID 19851570 DOI: 10.1039/b906883j  1
2009 Casanova D, Head-Gordon M. Restricted active space spin-flip configuration interaction approach: theory, implementation and examples. Physical Chemistry Chemical Physics : Pccp. 11: 9779-90. PMID 19851557 DOI: 10.1039/b911513g  1
2009 Thom AJ, Head-Gordon M. Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction. The Journal of Chemical Physics. 131: 124113. PMID 19791858 DOI: 10.1063/1.3236841  1
2009 Tkatchenko A, DiStasio RA, Head-Gordon M, Scheffler M. Dispersion-corrected Møller-Plesset second-order perturbation theory. The Journal of Chemical Physics. 131: 094106. PMID 19739848 DOI: 10.1063/1.3213194  1
2009 Rhee YM, Casanova D, Head-Gordon M. 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. The Journal of Physical Chemistry. A. 113: 10564-76. PMID 19736963 DOI: 10.1021/jp903659u  1
2009 Zakzeski J, Behn A, Head-Gordon M, Bell AT. Effects of ligand composition on the oxidative carbonylation of toluene to toluic acid catalyzed by Rh(III) complexes. Journal of the American Chemical Society. 131: 11098-105. PMID 19606899 DOI: 10.1021/ja903278n  1
2009 Goodrow A, Bell AT, Head-Gordon M. Transition state-finding strategies for use with the growing string method. The Journal of Chemical Physics. 130: 244108. PMID 19566143 DOI: 10.1063/1.3156312  1
2009 Maximoff SN, Head-Gordon MP. Chemistry of fast electrons. Proceedings of the National Academy of Sciences of the United States of America. 106: 11460-5. PMID 19561296 DOI: 10.1073/pnas.0902030106  1
2009 Zhang J, Head-Gordon M. Electronic structures and reaction dynamics of open-shell species. Physical Chemistry Chemical Physics : Pccp. 11: 4699-700. PMID 19492121 DOI: 10.1039/b909815c  1
2009 Lawler KV, Parkhill JA, Head-Gordon M. The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted. The Journal of Chemical Physics. 130: 184113. PMID 19449914 DOI: 10.1063/1.3134223  1
2009 Small DW, Head-Gordon M. Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model. The Journal of Chemical Physics. 130: 084103. PMID 19256593 DOI: 10.1063/1.3069296  1
2009 Parkhill JA, Lawler K, Head-Gordon M. The perfect quadruples model for electron correlation in a valence active space. The Journal of Chemical Physics. 130: 084101. PMID 19256591 DOI: 10.1063/1.3086027  1
2009 Casanova D, Slipchenko LV, Krylov AI, Head-Gordon M. Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples. The Journal of Chemical Physics. 130: 044103. PMID 19191373 DOI: 10.1063/1.3066652  1
2009 Khaliullin RZ, Bell AT, Head-Gordon M. Electron donation in the water-water hydrogen bond. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 851-5. PMID 19086050 DOI: 10.1002/chem.200802107  1
2009 Kurzweil Y, Head-Gordon M. Improving approximate-optimized effective potentials by imposing exact conditions: Theory and applications to electronic statics and dynamics Physical Review a - Atomic, Molecular, and Optical Physics. 80. DOI: 10.1103/PhysRevA.80.012509  1
2009 Kurzweil Y, Lawler KV, Head-Gordon M. Analysis of multi-configuration density functional theory methods: Theory and model application to bond-breaking Molecular Physics. 107: 2103-2110. DOI: 10.1080/00268970903160597  1
2009 Kurlancheek W, Head-Gordon M. Violations of N-representability from spin-unrestricted orbitals in Mller-Plesset perturbation theory and related double-hybrid density functional theory Molecular Physics. 107: 1223-1232. DOI: 10.1080/00268970902835637  1
2009 Goodrow A, Bell AT, Head-Gordon M. Are spin-forbidden crossings a bottleneck in methanol oxidation? Journal of Physical Chemistry C. 113: 19361-19364. DOI: 10.1021/jp906603r  1
2009 Parkhill JA, Chai JD, Dutoi AD, Head-Gordon M. The exchange energy of a uniform electron gas experiencing a new, flexible range separation Chemical Physics Letters. 478: 283-286. DOI: 10.1016/j.cplett.2009.07.052  1
2009 Saravanan C, Markovic NM, Head-Gordon M, Ross PN. Multi-scale modeling of CO oxidation on Pt-based electrocatalysts Topics in Applied Physics. 113: 533-549. DOI: 10.1007/978-0-387-78691-9_20  1
2009 Maximoff SN, Head-Gordon M. The chemistry of hot electrons revealed in CO oxidation at metal surfaces Acs National Meeting Book of Abstracts 1
2009 Head-Gordon M. Electronic structure methods for hydrogen storage calculations Acs National Meeting Book of Abstracts 1
2008 Thom AJ, Head-Gordon M. Locating multiple self-consistent field solutions: an approach inspired by metadynamics. Physical Review Letters. 101: 193001. PMID 19113263 DOI: 10.1103/PhysRevLett.101.193001  1
2008 Goodrow A, Bell AT, Head-Gordon M. Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states. The Journal of Chemical Physics. 129: 174109. PMID 19045335 DOI: 10.1063/1.2992618  1
2008 Chai JD, Head-Gordon M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Physical Chemistry Chemical Physics : Pccp. 10: 6615-20. PMID 18989472 DOI: 10.1039/b810189b  1
2008 Sawyer KR, Steele RP, Glascoe EA, Cahoon JF, Schlegel JP, Head-Gordon M, Harris CB. Direct observation of photoinduced bent nitrosyl excited-state complexes. The Journal of Physical Chemistry. A. 112: 8505-14. PMID 18729431 DOI: 10.1021/jp802705w  1
2008 Casanova D, Head-Gordon M. The spin-flip extended single excitation configuration interaction method. The Journal of Chemical Physics. 129: 064104. PMID 18715048 DOI: 10.1063/1.2965131  1
2008 Kurlancheek W, Jung Y, Head-Gordon M. Effects of ligands and spin-polarization on the preferred conformation of distannynes. Dalton Transactions (Cambridge, England : 2003). 4428-35. PMID 18698445 DOI: 10.1039/b803417f  1
2008 Khaliullin RZ, Bell AT, Head-Gordon M. Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. The Journal of Chemical Physics. 128: 184112. PMID 18532804 DOI: 10.1063/1.2912041  1
2008 Casanova D, Rhee YM, Head-Gordon M. Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction. The Journal of Chemical Physics. 128: 164106. PMID 18447420 DOI: 10.1063/1.2907724  1
2008 Lochan RC, Khaliullin RZ, Head-Gordon M. Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study. Inorganic Chemistry. 47: 4032-44. PMID 18422312 DOI: 10.1021/ic701625g  1
2008 Sodt A, Head-Gordon M. Hartree-Fock exchange computed using the atomic resolution of the identity approximation. The Journal of Chemical Physics. 128: 104106. PMID 18345876 DOI: 10.1063/1.2828533  1
2008 Benighaus T, DiStasio RA, Lochan RC, Chai JD, Head-Gordon M. Semiempirical double-hybrid density functional with improved description of long-range correlation. The Journal of Physical Chemistry. A. 112: 2702-12. PMID 18318517 DOI: 10.1021/jp710439w  1
2008 Chai JD, Head-Gordon M. Systematic optimization of long-range corrected hybrid density functionals. The Journal of Chemical Physics. 128: 084106. PMID 18315032 DOI: 10.1063/1.2834918  1
2008 Rhee YM, Head-Gordon M. 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. Journal of the American Chemical Society. 130: 3878-87. PMID 18314976 DOI: 10.1021/ja0764916  1
2008 Dutoi AD, Head-Gordon M. A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integrals. The Journal of Physical Chemistry. A. 112: 2110-9. PMID 18260657 DOI: 10.1021/jp0775956  1
2008 Subotnik JE, Sodt A, Head-Gordon M. The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces. The Journal of Chemical Physics. 128: 034103. PMID 18205484 DOI: 10.1063/1.2821124  1
2008 Lawler KV, Beran GJ, Head-Gordon M. Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods. The Journal of Chemical Physics. 128: 024107. PMID 18205443 DOI: 10.1063/1.2817600  1
2008 Subotnik JE, Head-Gordon M. Exploring the accuracy of relative molecular energies with local correlation theory Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/29/294211  1
2008 Mattioda AL, Rutter L, Parkhill J, Head-Gordon M, Lee TJ, Allamandola LJ. Near-infrared spectroscopy of nitrogenated polycyclic aromatic hydrocarbon cations from 0.7 to 2.5 μm Astrophysical Journal. 680: 1243-1255. DOI: 10.1086/529484  1
2008 Lawler KV, Parkhill JA, Head-Gordon M. Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals Molecular Physics. 106: 2309-2324. DOI: 10.1080/00268970802443482  1
2008 Head-Gordon M, Artacho E. Chemistry on the computer Physics Today. 61: 58-63. DOI: 10.1063/1.2911179  1
2008 Chai JD, Head-Gordon M. Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals Chemical Physics Letters. 467: 176-178. DOI: 10.1016/j.cplett.2008.10.070  1
2008 Small DW, Head-Gordon M. Central moments in quantum chemistry International Journal of Quantum Chemistry. 108: 1220-1231. DOI: 10.1002/qua.21609  1
2008 Behn A, Bell AT, Head-Gordon M. Theoretical investigation of the Rh(TFA)3(CO)2 Catalyst for the Oxidative Carbonylation of Toluene to P-Toluic Acid Aiche Annual Meeting, Conference Proceedings 1
2008 Maximoff SN, Head-Gordon MP. Mechanics of hot electron generation during catalytic combustion over late transition metal surfaces Acs National Meeting Book of Abstracts 1
2007 Lochan RC, Shao Y, Head-Gordon M. Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. 3: 988-1003. PMID 26627418 DOI: 10.1021/ct600292h  1
2007 Subotnik JE, Sodt A, Head-Gordon M. Localized orbital theory and ammonia triborane. Physical Chemistry Chemical Physics : Pccp. 9: 5522-30. PMID 17957308 DOI: 10.1039/b709171k  1
2007 Khaliullin RZ, Head-Gordon M, Bell AT. Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation. The Journal of Physical Chemistry. B. 111: 10992-8. PMID 17722913 DOI: 10.1021/jp073557a  1
2007 Small DW, Head-Gordon M. Correction to constrained coupled cluster doubles models based on the second coupled cluster central moment. The Journal of Chemical Physics. 127: 064102. PMID 17705583 DOI: 10.1063/1.2752812  0.8
2007 Khaliullin RZ, Cobar EA, Lochan RC, Bell AT, Head-Gordon M. Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. The Journal of Physical Chemistry. A. 111: 8753-65. PMID 17655284 DOI: 10.1021/jp073685z  1
2007 Rhee YM, Head-Gordon M. Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods. The Journal of Physical Chemistry. A. 111: 5314-26. PMID 17521172 DOI: 10.1021/jp068409j  1
2007 Lochan RC, Head-Gordon M. Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules. The Journal of Chemical Physics. 126: 164101. PMID 17477583 DOI: 10.1063/1.2718952  1
2007 Jung Y, Shao Y, Head-Gordon M. Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity. Journal of Computational Chemistry. 28: 1953-64. PMID 17447248 DOI: 10.1002/jcc.20590  1
2007 Cobar EA, Khaliullin RZ, Bergman RG, Head-Gordon M. Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes. Proceedings of the National Academy of Sciences of the United States of America. 104: 6963-8. PMID 17442751 DOI: 10.1073/pnas.0610295104  1
2007 Rhee YM, Lee TJ, Gudipati MS, Allamandola LJ, Head-Gordon M. Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission. Proceedings of the National Academy of Sciences of the United States of America. 104: 5274-8. PMID 17372209 DOI: 10.1073/pnas.0609396104  1
2007 Distasio RA, Steele RP, Rhee YM, Shao Y, Head-Gordon M. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis. Journal of Computational Chemistry. 28: 839-56. PMID 17219361 DOI: 10.1002/jcc.20604  1
2007 Distasio RA, Steele RP, Head-Gordon M. The analytical gradient of dual-basis resolution-of-the-identity second-order Møller-Plesset perturbation theory Molecular Physics. 105: 2731-2742. DOI: 10.1080/00268970701624687  1
2007 Steele RP, Head-Gordon M. Dual-basis self-consistent field methods: 6-31G* calculations with a minimal 6-4G primary basis Molecular Physics. 105: 2455-2473. DOI: 10.1080/00268970701519754  1
2006 Sodt A, Beran GJ, Jung Y, Austin B, Head-Gordon M. A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation. Journal of Chemical Theory and Computation. 2: 300-5. PMID 26626518 DOI: 10.1021/ct050239b  1
2006 Steele RP, Shao Y, DiStasio RA, Head-Gordon M. Dual-basis analytic gradients. 1. Self-consistent field theory. The Journal of Physical Chemistry. A. 110: 13915-22. PMID 17181351 DOI: 10.1021/jp065444h  1
2006 Sodt A, Subotnik JE, Head-Gordon M. Linear scaling density fitting. The Journal of Chemical Physics. 125: 194109. PMID 17129091 DOI: 10.1063/1.2370949  1
2006 Herbert JM, Head-Gordon M. Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-. Journal of the American Chemical Society. 128: 13932-9. PMID 17044721 DOI: 10.1021/ja064949i  1
2006 Herbert JM, Head-Gordon M. First-principles, quantum-mechanical simulations of electron solvation by a water cluster. Proceedings of the National Academy of Sciences of the United States of America. 103: 14282-7. PMID 16973747 DOI: 10.1073/pnas.0603679103  1
2006 Subotnik JE, Sodt A, Head-Gordon M. A near linear-scaling smooth local coupled cluster algorithm for electronic structure. The Journal of Chemical Physics. 125: 074116. PMID 16942331 DOI: 10.1063/1.2336426  1
2006 Steele RP, DiStasio RA, Shao Y, Kong J, Head-Gordon M. Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations. The Journal of Chemical Physics. 125: 074108. PMID 16942323 DOI: 10.1063/1.2234371  1
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Head-Gordon M, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/b517914a  1
2006 Beran GJ, Head-Gordon M. On the nature of unrestricted orbitals in variational active space wave functions. The Journal of Physical Chemistry. A. 110: 9915-20. PMID 16898694 DOI: 10.1021/jp061814q  1
2006 Jung Y, Head-Gordon M. A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer. Physical Chemistry Chemical Physics : Pccp. 8: 2831-40. PMID 16775638 DOI: 10.1039/b602438f  1
2006 Khaliullin RZ, Head-Gordon M, Bell AT. An efficient self-consistent field method for large systems of weakly interacting components. The Journal of Chemical Physics. 124: 204105. PMID 16774317 DOI: 10.1063/1.2191500  1
2006 Jung Y, Brynda M, Power PP, Head-Gordon M. Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity. Journal of the American Chemical Society. 128: 7185-92. PMID 16734470 DOI: 10.1021/ja055374c  1
2006 Lochan RC, Head-Gordon M. Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions. Physical Chemistry Chemical Physics : Pccp. 8: 1357-70. PMID 16633617 DOI: 10.1039/b515409j  1
2006 Beran GJ, Head-Gordon M, Gwaltney SR. Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations. The Journal of Chemical Physics. 124: 114107. PMID 16555874 DOI: 10.1063/1.2176603  1
2006 Herbert JM, Head-Gordon M. Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters. Physical Chemistry Chemical Physics : Pccp. 8: 68-78. PMID 16482246 DOI: 10.1039/b513098k  1
2006 Zaitsev V, Rosokha SV, Head-Gordon M, Kochi JK. Steric modulations in the reversible dimerizations of phenalenyl radicals via unusually weak carbon-centered pi- and sigma-bonds. The Journal of Organic Chemistry. 71: 520-6. PMID 16408959 DOI: 10.1021/jo051612a  1
2005 DiStasio RA, Jung Y, Head-Gordon M. 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. Journal of Chemical Theory and Computation. 1: 862-76. PMID 26641903 DOI: 10.1021/ct050126s  1
2005 Khaliullin RZ, Bell AT, Head-Gordon M. A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2. The Journal of Physical Chemistry. B. 109: 17984-92. PMID 16853308 DOI: 10.1021/jp058162a  1
2005 Lee TJ, Mejia CN, Beran GJ, Head-Gordon M. Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds. The Journal of Physical Chemistry. A. 109: 8133-9. PMID 16834199 DOI: 10.1021/jp050997y  1
2005 Lochan RC, Jung Y, Head-Gordon M. Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions. The Journal of Physical Chemistry. A. 109: 7598-605. PMID 16834130 DOI: 10.1021/jp0514426  1
2005 Graham DC, Beran GJ, Head-Gordon M, Christian G, Stranger R, Yates BF. Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods. The Journal of Physical Chemistry. A. 109: 6762-72. PMID 16834030 DOI: 10.1021/jp044217h  1
2005 Herbert JM, Head-Gordon M. Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-. The Journal of Physical Chemistry. A. 109: 5217-29. PMID 16833879 DOI: 10.1021/jp051096s  1
2005 Subotnik JE, Dutoi AD, Head-Gordon M. Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. The Journal of Chemical Physics. 123: 114108. PMID 16392552 DOI: 10.1063/1.2033687  1
2005 Beran GJ, Austin B, Sodt A, Head-Gordon M. Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field. The Journal of Physical Chemistry. A. 109: 9183-92. PMID 16332028 DOI: 10.1021/jp053780c  1
2005 Small D, Rosokha SV, Kochi JK, Head-Gordon M. Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and spectroscopy: sigma-bond formation versus resonance pi-stabilization. The Journal of Physical Chemistry. A. 109: 11261-7. PMID 16331910 DOI: 10.1021/jp054244n  1
2005 Liang W, Zhao Y, Head-Gordon M. An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis. The Journal of Chemical Physics. 123: 194106. PMID 16321075 DOI: 10.1063/1.2114847  0.96
2005 Dreuw A, Head-Gordon M. Single-reference ab initio methods for the calculation of excited states of large molecules. Chemical Reviews. 105: 4009-37. PMID 16277369 DOI: 10.1021/cr0505627  1
2005 Herbert JM, Head-Gordon M. Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation. Physical Chemistry Chemical Physics : Pccp. 7: 3269-75. PMID 16240040 DOI: 10.1039/b509494a  1
2005 Aspuru-Guzik A, Dutoi AD, Love PJ, Head-Gordon M. Simulated quantum computation of molecular energies. Science (New York, N.Y.). 309: 1704-7. PMID 16151006 DOI: 10.1126/science.1113479  1
2005 Subotnik JE, Head-Gordon M. A local correlation model that yields intrinsically smooth potential-energy surfaces. The Journal of Chemical Physics. 123: 64108. PMID 16122301 DOI: 10.1063/1.2000252  1
2005 Dreuw A, Fleming GR, Head-Gordon M. Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants. Biochemical Society Transactions. 33: 858-62. PMID 16042614 DOI: 10.1042/BST0330858  1
2005 Jung Y, Sodt A, Gill PM, Head-Gordon M. Auxiliary basis expansions for large-scale electronic structure calculations. Proceedings of the National Academy of Sciences of the United States of America. 102: 6692-7. PMID 15845767 DOI: 10.1073/pnas.0408475102  1
2005 Wu DG, Malec AD, Head-Gordon M, Majda M. Viscosity of the aqueous liquid/vapor interfacial region: 2D electrochemical measurements with a piperidine nitroxy radical probe. Journal of the American Chemical Society. 127: 4490-6. PMID 15783232 DOI: 10.1021/ja042969j  1
2005 Subotnik JE, Head-Gordon M. A localized basis that allows fast and accurate second-order Moller-Plesset calculations. The Journal of Chemical Physics. 122: 34109. PMID 15740194 DOI: 10.1063/1.1834911  1
2004 Herbert JM, Head-Gordon M. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories. The Journal of Chemical Physics. 121: 11542-56. PMID 15634119 DOI: 10.1063/1.1814934  1
2004 Jung Y, Lochan RC, Dutoi AD, Head-Gordon M. Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. The Journal of Chemical Physics. 121: 9793-802. PMID 15549852 DOI: 10.1063/1.1809602  1
2004 Subotnik JE, Shao Y, Liang W, Head-Gordon M. An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals. The Journal of Chemical Physics. 121: 9220-9. PMID 15538842 DOI: 10.1063/1.1790971  1
2004 Small D, Zaitsev V, Jung Y, Rosokha SV, Head-Gordon M, Kochi JK. Intermolecular pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations. Journal of the American Chemical Society. 126: 13850-8. PMID 15493946 DOI: 10.1021/ja046770i  1
2004 Liang W, Head-Gordon M. An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations. The Journal of Chemical Physics. 120: 10379-84. PMID 15268065 DOI: 10.1063/1.1729870  0.96
2004 Beran GJ, Head-Gordon M. Extracting dominant pair correlations from many-body wave functions. The Journal of Chemical Physics. 121: 78-88. PMID 15260524 DOI: 10.1063/1.1756860  1
2004 Dreuw A, Head-Gordon M. Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes. Journal of the American Chemical Society. 126: 4007-16. PMID 15038755 DOI: 10.1021/ja039556n  1
2004 Jung Y, Heine T, Schleyer PV, Head-Gordon M. Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4. Journal of the American Chemical Society. 126: 3132-8. PMID 15012143 DOI: 10.1021/ja0351490  1
2003 Jung Y, Head-Gordon M. How diradicaloid is a stable diradical? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 4: 522-5. PMID 12785272 DOI: 10.1002/cphc.200200668  1
2003 Saravanan C, Shao Y, Baer R, Ross PN, Head-Gordon M. Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks. Journal of Computational Chemistry. 24: 618-22. PMID 12632476 DOI: 10.1002/jcc.10224  1
2003 Gwaltney SR, Rosokha SV, Head-Gordon M, Kochi JK. Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments. Journal of the American Chemical Society. 125: 3273-83. PMID 12630883 DOI: 10.1021/ja021152s  1
2002 Dreuw A, Dunietz BD, Head-Gordon M. Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin. Journal of the American Chemical Society. 124: 12070-1. PMID 12371827 DOI: 10.1021/ja026916i  1
2001 Weisman JL, Head-Gordon M. Origin of substituent effects in the absorption spectra of peroxy radicals: time dependent density functional theory calculations. Journal of the American Chemical Society. 123: 11686-94. PMID 11716726 DOI: 10.1021/ja011368e  1
2001 Weisman JL, Lee TJ, Head-Gordon M. Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 57: 931-45. PMID 11345264 DOI: 10.1016/S1386-1425(00)00454-6  1
2000 Lee MS, Head-Gordon M. 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 Computers & Chemistry. 24: 295-301. PMID 10815999  0.32
1998 Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT. The formation of HCS and HCSH molecules and their role in the collision of comet Shoemaker-Levy 9 with Jupiter. Science (New York, N.Y.). 279: 1181-4. PMID 9469802 DOI: 10.1126/science.279.5354.1181  1
1996 Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT, Suits AG. A combined experimental and theoretical study on the formation of interstellar C3H isomers. Science (New York, N.Y.). 274: 1508-11. PMID 8929407 DOI: 10.1126/science.274.5292.1508  1
1995 Deerfield DW, Fox DJ, Head-Gordon M, Hiskey RG, Pedersen LG. 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. Proteins. 21: 244-55. PMID 7784428 DOI: 10.1002/prot.340210307  1
1992 Head-Gordon M, Tully JC. Molecular-orbital calculations of the lifetimes of the vibrational modes of CO on Cu(100). Physical Review. B, Condensed Matter. 46: 1853-1856. PMID 10003840 DOI: 10.1103/PhysRevB.46.1853  1
Show low-probability matches.