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

500 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
2022 Haghighatlari M, Li J, Guan X, Zhang O, Das A, Stein CJ, Heidar-Zadeh F, Liu M, Head-Gordon M, Bertels L, Hao H, Leven I, Head-Gordon T. NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces. Digital Discovery. 1: 333-343. PMID 35769203 DOI: 10.1039/d2dd00008c  0.473
2022 Aljama HA, Head-Gordon M, Bell AT. Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow. Nature Communications. 13: 2910. PMID 35614062 DOI: 10.1038/s41467-022-29505-z  0.383
2022 Guan X, Das A, Stein CJ, Heidar-Zadeh F, Bertels L, Liu M, Haghighatlari M, Li J, Zhang O, Hao H, Leven I, Head-Gordon M, Head-Gordon T. A benchmark dataset for Hydrogen Combustion. Scientific Data. 9: 215. PMID 35581204 DOI: 10.1038/s41597-022-01330-5  0.53
2022 Arsenault EA, Guerra WD, Shee J, Reyes Cruz EA, Yoneda Y, Wadsworth BL, Odella E, Urrutia MN, Kodis G, Moore GF, Head-Gordon M, Moore AL, Moore TA, Fleming GR. Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation. The Journal of Physical Chemistry Letters. 4479-4485. PMID 35575065 DOI: 10.1021/acs.jpclett.2c00585  0.691
2022 Liang J, Feng X, Hait D, Head-Gordon M. Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four. Journal of Chemical Theory and Computation. PMID 35533317 DOI: 10.1021/acs.jctc.2c00160  0.301
2022 Cunha LA, Hait D, Kang R, Mao Y, Head-Gordon M. Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy. The Journal of Physical Chemistry Letters. 13: 3438-3449. PMID 35412838 DOI: 10.1021/acs.jpclett.2c00578  0.619
2022 Góbi S, Lin Z, Zhu C, Head-Gordon M, Kaiser RI. Oxygen Isotope Exchange between Carbon Dioxide and Iron Oxides on Mars' Surface. The Journal of Physical Chemistry Letters. 13: 2600-2606. PMID 35290734 DOI: 10.1021/acs.jpclett.2c00289  0.494
2021 Stauch T, Ganoe B, Wong J, Lee J, Rettig A, Liang J, Li J, Epifanovsky E, Head-Gordon T, Head-Gordon M. Molecular Magnetizabilities Computed Via Finite Fields: Assessing Alternatives to MP2 and Revisiting Magnetic Exaltations in Aromatic and Antiaromatic Species. Molecular Physics. 119. PMID 35264815 DOI: 10.1080/00268976.2021.1990426  0.558
2021 Shee J, Loipersberger M, Rettig A, Lee J, Head-Gordon M. Regularized Second-Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost. The Journal of Physical Chemistry Letters. 12: 12084-12097. PMID 34910484 DOI: 10.1021/acs.jpclett.1c03468  0.646
2021 Alfarano SR, Pezzotti S, Stein CJ, Lin Z, Sebastiani F, Funke S, Hoberg C, Kolling I, Ma CY, Mauelshagen K, Ockelmann T, Schwaab G, Fu L, Brubach JB, Roy P, ... Head-Gordon M, et al. Stripping away ion hydration shells in electrical double-layer formation: Water networks matter. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34782461 DOI: 10.1073/pnas.2108568118  0.546
2021 Li WL, Lininger CN, Chen K, Vaissier Welborn V, Rossomme E, Bell AT, Head-Gordon M, Head-Gordon T. Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces. Jacs Au. 1: 1708-1718. PMID 34723274 DOI: 10.1021/jacsau.1c00300  0.566
2021 Lee J, Feng X, Cunha LA, Gonthier JF, Epifanovsky E, Head-Gordon M. Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors. The Journal of Chemical Physics. 155: 164102. PMID 34717349 DOI: 10.1063/5.0069177  0.747
2021 Li WL, Chen K, Rossomme E, Head-Gordon M, Head-Gordon T. Optimized Pseudopotentials and Basis Sets for Semiempirical Density Functional Theory for Electrocatalysis Applications. The Journal of Physical Chemistry Letters. 10304-10309. PMID 34653336 DOI: 10.1021/acs.jpclett.1c02918  0.542
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Head-Gordon M, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.73
2021 Barnett BR, Evans HA, Su GM, Jiang HZH, Chakraborty R, Banyeretse D, Hartman TJ, Martinez MB, Trump BA, Tarver JD, Dods MN, Funke LM, Börgel J, Reimer JA, Drisdell WS, ... ... Head-Gordon M, et al. Observation of an Intermediate to H Binding in a Metal-Organic Framework. Journal of the American Chemical Society. PMID 34463495 DOI: 10.1021/jacs.1c07223  0.469
2021 Shee J, Loipersberger M, Hait D, Lee J, Head-Gordon M. Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition. The Journal of Chemical Physics. 154: 194109. PMID 34240907 DOI: 10.1063/5.0047386  0.654
2021 Lininger CN, Gauthier JA, Li WL, Rossomme E, Welborn VV, Lin Z, Head-Gordon T, Head-Gordon M, Bell AT. Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals. Physical Chemistry Chemical Physics : Pccp. 23: 9394-9406. PMID 33885049 DOI: 10.1039/d0cp03821k  0.794
2021 Jaramillo DE, Jiang HZH, Evans HA, Chakraborty R, Furukawa H, Brown CM, Head-Gordon M, Long JR. Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal-Organic Framework. Journal of the American Chemical Society. PMID 33852299 DOI: 10.1021/jacs.1c01883  0.469
2021 Van der Mynsbrugge J, Head-Gordon M, Bell AT. Computational Modeling Predicts the Stability of Both Pd and Pd Ion-Exchanged into H-CHA. Journal of Materials Chemistry. A. 9: 2161-2174. PMID 33686355 DOI: 10.1039/d0ta11254b  0.319
2021 Mao Y, Loipersberger M, Horn PR, Das A, Demerdash O, Levine DS, Veccham SP, Head-Gordon T, Head-Gordon M. From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis. Annual Review of Physical Chemistry. PMID 33636998 DOI: 10.1146/annurev-physchem-090419-115149  0.72
2021 Yoneda Y, Mora SJ, Shee J, Wadsworth BL, Arsenault EA, Hait D, Kodis G, Gust D, Moore GF, Moore AL, Head-Gordon M, Moore TA, Fleming GR. Electron-Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer. Journal of the American Chemical Society. PMID 33601880 DOI: 10.1021/jacs.0c10626  0.709
2020 Mao Y, Loipersberger M, Kron KJ, Derrick JS, Chang CJ, Sharada SM, Head-Gordon M. Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO reduction catalysts. Chemical Science. 12: 1398-1414. PMID 34163903 DOI: 10.1039/d0sc05327a  0.621
2020 Scheurer M, Dreuw A, Head-Gordon M, Stauch T. The rupture mechanism of rubredoxin is more complex than previously thought. Chemical Science. 11: 6036-6044. PMID 34094096 DOI: 10.1039/d0sc02164d  0.458
2020 Veccham SP, Lee J, Mao Y, Horn PR, Head-Gordon M. A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies. Physical Chemistry Chemical Physics : Pccp. PMID 33355325 DOI: 10.1039/d0cp05852a  0.588
2020 Scheurer M, Dreuw A, Epifanovsky E, Head-Gordon M, Stauch T. Modeling Molecules under Pressure with Gaussian Potentials. Journal of Chemical Theory and Computation. PMID 33350311 DOI: 10.1021/acs.jctc.0c01212  0.464
2020 Rettig A, Hait D, Bertels LW, Head-Gordon M. Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals. Journal of Chemical Theory and Computation. PMID 33161713 DOI: 10.1021/acs.jctc.0c00986  0.315
2020 Gimferrer M, Van der Mynsbrugge J, Bell AT, Salvador P, Head-Gordon M. Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods. Inorganic Chemistry. PMID 33030893 DOI: 10.1021/acs.inorgchem.0c02405  0.385
2020 Eriksen JJ, Anderson TA, Deustua JE, Ghanem K, Hait D, Hoffmann MR, Lee S, Levine DS, Magoulas I, Shen J, Tubman NM, Whaley KB, Xu E, Yao Y, Zhang N, ... ... Head-Gordon M, et al. The Ground State Electronic Energy of Benzene. The Journal of Physical Chemistry Letters. 8922-8929. PMID 33022176 DOI: 10.1021/acs.jpclett.0c02621  0.702
2020 Dombrowski JP, Ziegler MS, Phadke NM, Mansoor E, Levine DS, Witzke RJ, Head-Gordon M, Bell AT, Tilley TD. Siloxyaluminate and Siloxygallate Complexes as Models for Framework and Partially-Hydrolyzed Framework Sites in Zeolites and Zeotypes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32926472 DOI: 10.1002/Chem.202002926  0.425
2020 Stein T, Bera PP, Lee TJ, Head-Gordon M. Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules. Physical Chemistry Chemical Physics : Pccp. PMID 32895691 DOI: 10.1039/D0Cp03350B  0.779
2020 Shee J, Head-Gordon M. Predicting excitation energies of twisted intramolecular charge-transfer states with time-dependent density functional theory: Comparison with experimental measurements in the gas-phase and solvents ranging from hexanes to acetonitrile. Journal of Chemical Theory and Computation. PMID 32816472 DOI: 10.1021/Acs.Jctc.0C00635  0.683
2020 Veccham SP, Head-Gordon M. Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals. Journal of Chemical Theory and Computation. PMID 32603109 DOI: 10.1021/Acs.Jctc.0C00292  0.369
2020 Mao Y, Levine DS, Loipersberger M, Horn PR, Head-Gordon M. Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals. Physical Chemistry Chemical Physics : Pccp. PMID 32510096 DOI: 10.1039/D0Cp01933J  0.664
2020 Loipersberger M, Zee DZ, Panetier JA, Chang CJ, Long JR, Head-Gordon M. Computational Study of an Iron(II) Polypyridine Electrocatalyst for CO Reduction: Key Roles for Intramolecular Interactions in CO Binding and Proton Transfer. Inorganic Chemistry. PMID 32459480 DOI: 10.1021/Acs.Inorgchem.0C00454  0.324
2020 Roy PP, Shee J, Arsenault EA, Yoneda Y, Feuling K, Head-Gordon M, Fleming GR. Solvent Mediated Excited State Proton Transfer in Indigo Carmine. The Journal of Physical Chemistry Letters. PMID 32370505 DOI: 10.1021/Acs.Jpclett.0C00946  0.719
2020 Oosterbaan KJ, White AF, Hait D, Head-Gordon M. Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states. Physical Chemistry Chemical Physics : Pccp. PMID 32249856 DOI: 10.1039/C9Cp06592J  0.374
2020 Tubman NM, Freeman CD, Levine DS, Hait D, Head-Gordon M, Whaley KB. Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method. Journal of Chemical Theory and Computation. PMID 32159951 DOI: 10.1021/Acs.Jctc.8B00536  0.345
2020 Levine DS, Hait D, Tubman NM, Lehtola S, Whaley KB, Head-Gordon M. CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method. Journal of Chemical Theory and Computation. PMID 32109055 DOI: 10.1021/Acs.Jctc.9B01255  0.716
2020 Hendrix J, Bera PP, Lee TJ, Head-Gordon M. The Cation, Anion, and Radical Isomers of CHN :Computational Characterization and Implications for Astrophysical and Planetary Environments. The Journal of Physical Chemistry. A. PMID 32077700 DOI: 10.1021/Acs.Jpca.9B11305  0.516
2020 Hait D, Head-Gordon M. Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory. Journal of Chemical Theory and Computation. PMID 32017554 DOI: 10.1021/Acs.Jctc.9B01127  0.363
2020 De Riccardis A, Lee M, Kazantsev RV, Garza AJ, Zeng G, Larson DM, Clark EL, Lobaccaro P, Burroughs PWW, Bloise E, Ager JW, Bell AT, Head-Gordon M, Mele G, Toma FM. Heterogenized Pyridine-Substituted Cobalt(II) Phthalocyanine Yields Reduction of CO by Tuning the Electron Affinity of the Co Center. Acs Applied Materials & Interfaces. PMID 31971360 DOI: 10.1021/Acsami.9B18924  0.471
2020 Mackie CJ, Gonthier JF, Head-Gordon M. Compressed intramolecular dispersion interactions. The Journal of Chemical Physics. 152: 024112. PMID 31941286 DOI: 10.1063/1.5126716  0.342
2020 Loipersberger M, Mao Y, Head-Gordon M. Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties. Journal of Chemical Theory and Computation. PMID 31922759 DOI: 10.1021/Acs.Jctc.9B01168  0.618
2020 Hait D, Head-Gordon M. Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach. The Journal of Physical Chemistry Letters. 775-786. PMID 31917579 DOI: 10.1021/Acs.Jpclett.9B03661  0.418
2020 Scheurer M, Dreuw A, Head-Gordon M, Stauch T. The rupture mechanism of rubredoxin is more complex than previously thought Chemical Science. 11: 6036-6044. DOI: 10.1039/D0Sc02164D  0.494
2020 Shylesh S, Bettinson LA, Aljahri A, Head-Gordon M, Bell AT. Experimental and Computational Studies of Carbon–Carbon Bond Formation via Ketonization and Aldol Condensation over Site-Isolated Zirconium Catalysts Acs Catalysis. 10: 4566-4579. DOI: 10.1021/Acscatal.9B05176  0.421
2020 Mizuno H, Oosterbaan KJ, Menzl G, Smith J, Rizzuto AM, Geissler PL, Head-Gordon M, Saykally RJ. Revisiting the π → π* transition of the nitrite ion at the air/water interface: A combined experimental and theoretical study Chemical Physics Letters. 751: 137516. DOI: 10.1016/J.Cplett.2020.137516  0.331
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  0.498
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  0.654
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  0.34
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  0.387
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  0.404
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  0.716
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  0.349
2019 Hait D, Rettig A, Head-Gordon M. Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations. Physical Chemistry Chemical Physics : Pccp. 21: 21761-21775. PMID 31552963 DOI: 10.1039/C9Cp04452C  0.351
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  0.469
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  0.383
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  0.576
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  0.548
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  0.362
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  0.386
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  0.366
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  0.6
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  0.436
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  0.744
2019 Hait D, Rettig A, Head-Gordon M. Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H. The Journal of Chemical Physics. 150: 094115. PMID 30849907 DOI: 10.1063/1.5080122  0.37
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  0.646
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  0.615
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  0.37
2019 Ho CR, Bettinson LA, Choi J, Head-Gordon M, Bell AT. Zeolite-Catalyzed Isobutene Amination: Mechanism and Kinetics Acs Catalysis. 9: 7012-7022. DOI: 10.1021/Acscatal.9B01799  0.394
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  0.407
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  0.407
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  0.719
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  0.387
2018 Hait D, Head-Gordon M. Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number. The Journal of Physical Chemistry Letters. 6280-6288. PMID 30339010 DOI: 10.1021/Acs.Jpclett.8B02417  0.372
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  0.423
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  0.478
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  0.303
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  0.46
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  0.421
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  0.41
2018 Oosterbaan KJ, White AF, Head-Gordon M. Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states. The Journal of Chemical Physics. 149: 044116. PMID 30068195 DOI: 10.1063/1.5023051  0.416
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  0.428
2018 Hait D, Head-Gordon M. How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry. Physical Chemistry Chemical Physics : Pccp. 20: 19800-19810. PMID 30028466 DOI: 10.1039/C8Cp03569E  0.386
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  0.343
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  0.481
2018 Hait D, Head-Gordon M. Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS. The Journal of Chemical Physics. 148: 171102. PMID 29739217 DOI: 10.1063/1.5031027  0.424
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  0.398
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  0.604
2018 Hait D, Head-Gordon M. How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values. Journal of Chemical Theory and Computation. PMID 29562129 DOI: 10.1021/Acs.Jctc.7B01252  0.405
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  0.662
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  0.313
2018 Witte J, Neaton JB, Head-Gordon M. Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions Molecular Physics. 117: 1298-1305. DOI: 10.1080/00268976.2018.1542164  0.387
2018 Gauthier JA, Ringe S, Dickens CF, Garza AJ, Bell AT, Head-Gordon M, Nørskov JK, Chan K. Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models Acs Catalysis. 9: 920-931. DOI: 10.1021/Acscatal.8B02793  0.784
2018 Phadke NM, Van der Mynsbrugge J, Mansoor E, Getsoian AB, Head-Gordon M, Bell AT. Characterization of Isolated Ga3+Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl3 Acs Catalysis. 8: 6106-6126. DOI: 10.1021/Acscatal.8B01254  0.419
2018 Mansoor E, Head-Gordon M, Bell AT. Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI Acs Catalysis. 8: 6146-6162. DOI: 10.1021/Acscatal.7B04295  0.488
2018 Mansoor E, Van der Mynsbrugge J, Head-Gordon M, Bell AT. Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites Catalysis Today. 312: 51-65. DOI: 10.1016/J.Cattod.2018.02.007  0.51
2018 Van der Mynsbrugge J, Janda A, Lin L, Van Speybroeck V, Head-Gordon M, Bell AT. Front Cover: Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory (ChemPhysChem 4/2018) Chemphyschem. 19: 335-335. DOI: 10.1002/Cphc.201800110  0.432
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  0.558
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  0.364
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  0.34
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  0.362
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  0.706
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  0.729
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  0.422
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  0.73
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  0.708
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  0.434
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  0.766
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  0.419
2017 Witte J, Neaton JB, Head-Gordon M. Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C. The Journal of Chemical Physics. 146: 234105. PMID 28641421 DOI: 10.1063/1.4986962  0.396
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  0.748
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  0.764
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  0.37
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  0.643
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  0.798
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  0.386
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  0.664
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  0.425
2017 Lehtola S, Parkhill J, Head-Gordon M. Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes Molecular Physics. 116: 547-560. DOI: 10.1080/00268976.2017.1342009  0.82
2017 Mardirossian N, Head-Gordon M. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals Molecular Physics. 115: 2315-2372. DOI: 10.1080/00268976.2017.1333644  0.351
2017 Razban RM, Stück D, Head-Gordon M. Addressing first derivative discontinuities in orbital-optimised opposite-spin scaled second-order perturbation theory with regularisation Molecular Physics. 115: 2102-2109. DOI: 10.1080/00268976.2017.1284355  0.353
2017 Van der Mynsbrugge J, Janda A, Mallikarjun Sharada S, Lin L, Van Speybroeck V, Head-Gordon M, Bell AT. Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation ofn-Butane in Brønsted Acidic Zeolites Acs Catalysis. 7: 2685-2697. DOI: 10.1021/Acscatal.6B03646  0.388
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  0.764
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  0.438
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  0.547
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  0.432
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  0.779
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  0.757
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  0.818
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  0.708
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  0.653
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  0.324
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  0.797
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  0.409
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  0.659
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  0.389
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  0.729
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  0.613
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  0.772
2016 Witte J, Neaton JB, Head-Gordon M. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory. The Journal of Chemical Physics. 144: 194306. PMID 27208948 DOI: 10.1063/1.4949536  0.387
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  0.785
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  0.755
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  0.486
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  0.663
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  0.749
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  0.391
2016 Peverati R, Bera PP, Lee TJ, Head-Gordon M. INSIGHTS INTO HYDROCARBON CHAIN AND AROMATIC RING FORMATION IN THE INTERSTELLAR MEDIUM: COMPUTATIONAL STUDY OF THE ISOMERS OF ${{\rm{C}}}_{4}{{{\rm{H}}}_{3}}^{+}$ ${{\rm{C}}}_{6}{{{\rm{H}}}_{3}}^{+}$ AND ${{\rm{C}}}_{6}{{{\rm{H}}}_{5}}^{+}$ AND THEIR FORMATION PATHWAYS The Astrophysical Journal. 830: 128. DOI: 10.3847/0004-637X/830/2/128  0.695
2016 Cheng M, Clark EL, Pham HH, Bell AT, Head-Gordon M. Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons Acs Catalysis. 6: 7769-7777. DOI: 10.1021/Acscatal.6B01393  0.458
2016 Klaus S, Trotochaud L, Cheng M, Head-Gordon M, Bell AT. Back Cover: 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 1/2016) Chemelectrochem. 3: 173-173. DOI: 10.1002/celc.201500527  0.318
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  0.316
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  0.331
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  0.805
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  0.334
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  0.774
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  0.793
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  0.745
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  0.78
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  0.354
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  0.435
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  0.403
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  0.642
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  0.727
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  0.745
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  0.66
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  0.329
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  0.386
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  0.76
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  0.341
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  0.355
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  0.397
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  0.779
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  0.741
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  0.344
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  0.582
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  0.803
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  0.656
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  0.344
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  0.769
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  0.745
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  0.632
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  0.651
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  0.794
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  0.465
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  0.342
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  0.405
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  0.813
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  0.728
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  0.81
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  0.378
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  0.765
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  0.716
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  0.741
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  0.818
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  0.716
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  0.454
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  0.815
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  0.332
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  0.543
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  0.797
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  0.766
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  0.381
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  0.759
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  0.33
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  0.799
2014 Mallikarjun Sharada S, Bell AT, Head-Gordon M. Erratum: “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches” [J. Chem. Phys. 140, 164115 (2014)] The Journal of Chemical Physics. 140: 229902. DOI: 10.1063/1.4883888  0.413
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  0.463
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  0.748
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  0.38
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  0.795
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  0.667
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  0.791
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  0.735
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  0.76
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  0.76
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  0.362
2014 Hauser AW, Mardirossian N, Panetier JA, Head-Gordon M, Bell AT, Schwerdtfeger P. Inside Cover: Functionalized Graphene as a Gatekeeper for Chiral Molecules: An Alternative Concept for Chiral Separation (Angew. Chem. Int. Ed. 37/2014) Angewandte Chemie International Edition. 53: 9678-9678. DOI: 10.1002/Anie.201406608  0.414
2014 Hauser AW, Mardirossian N, Panetier JA, Head-Gordon M, Bell AT, Schwerdtfeger P. Innentitelbild: Funktionalisiertes Graphen als Türsteher für chirale Moleküle: ein alternatives Konzept zur Racematspaltung (Angew. Chem. 37/2014) Angewandte Chemie. 126: 9832-9832. DOI: 10.1002/Ange.201406608  0.373
2014 Hauser AW, Mardirossian N, Panetier JA, Head-Gordon M, Bell AT, Schwerdtfeger P. Funktionalisiertes Graphen als Türsteher für chirale Moleküle: ein alternatives Konzept zur Racematspaltung Angewandte Chemie. 126: 10117-10120. DOI: 10.1002/Ange.201403145  0.371
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.  0.315
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  0.327
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  0.804
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  0.415
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  0.539
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  0.479
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  0.545
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  0.81
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  0.531
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  0.687
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  0.758
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  0.76
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  0.732
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  0.56
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  0.489
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  0.805
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  0.673
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  0.645
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  0.778
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  0.665
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  0.818
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  0.777
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  0.797
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  0.789
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  0.379
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  0.342
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  0.742
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  0.803
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  0.442
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  0.821
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  0.365
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  0.609
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  0.741
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  0.69
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  0.575
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  0.431
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  0.618
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  0.668
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  0.681
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  0.312
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  0.825
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  0.507
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  0.651
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  0.806
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  0.701
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  0.809
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  0.814
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  0.407
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  0.834
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  0.799
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  0.805
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  0.803
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  0.566
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  0.811
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  0.592
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  0.573
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  0.693
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 0.632
2011 Zimmerman PM, Bell F, Head-Gordon M. Model systems for singlet fission in organic solar cells Acs National Meeting Book of Abstracts 0.619
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  0.761
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  0.805
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  0.36
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  0.629
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  0.794
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  0.81
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  0.715
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  0.804
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  0.695
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  0.524
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  0.586
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  0.785
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  0.822
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  0.799
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  0.407
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  0.796
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  0.718
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  0.668
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  0.745
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  0.612
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  0.358
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  0.401
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  0.4
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  0.663
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  0.382
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  0.804
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  0.82
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  0.329
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  0.812
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  0.784
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  0.736
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  0.408
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  0.726
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  0.809
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  0.782
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  0.801
2009 Head-Gordon M, Pople JA, Frisch MJ. Quadratically convergent simultaneous optimization of wavefunction and geometry International Journal of Quantum Chemistry. 36: 291-303. DOI: 10.1002/Qua.560360833  0.531
2009 Head-Gordon T, Head-Gordon M, Frisch MJ, Brooks C, Pople J. A theoretical study of alanine dipeptide and analogs International Journal of Quantum Chemistry. 36: 311-322. DOI: 10.1002/Qua.560360725  0.685
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  0.823
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  0.57
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  0.665
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  0.366
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  0.806
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  0.732
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  0.652
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  0.792
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  0.634
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  0.826
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  0.562
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  0.556
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  0.748
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  0.78
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  0.814
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  0.67
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  0.803
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  0.82
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  0.539
2008 Small DW, Head-Gordon M. Central moments in quantum chemistry International Journal of Quantum Chemistry. 108: 1220-1231. DOI: 10.1002/Qua.21609  0.317
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  0.813
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  0.778
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  0.73
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  0.343
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  0.817
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  0.643
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  0.817
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  0.66
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  0.653
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  0.664
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  0.812
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  0.686
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  0.692
2007 Distasio RA, Head-Gordon M. Optimized spin-component scaled second-order Mller-Plesset perturbation theory for intermolecular interaction energies Molecular Physics. 105: 1073-1083. DOI: 10.1080/00268970701283781  0.392
2007 DiStasio RA, von Helden G, Steele RP, Head-Gordon M. On the T-shaped structures of the benzene dimer Chemical Physics Letters. 437: 277-283. DOI: 10.1016/J.Cplett.2007.02.034  0.659
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  0.805
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  0.738
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  0.742
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  0.499
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  0.519
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  0.77
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  0.75
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  0.803
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  0.753
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  0.605
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  0.745
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  0.484
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  0.786
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  0.821
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  0.602
2006 Beran GJO, Head-Gordon M. The localizability of valence space electron-electron correlations in pair-based coupled cluster models Molecular Physics. 104: 1191-1206. DOI: 10.1080/00268970600571377  0.634
2006 Rhee YM, DiStasio RA, Lochan RC, Head-Gordon M. Analytical gradient of restricted second-order Møller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex Chemical Physics Letters. 426: 197-203. DOI: 10.1016/J.Cplett.2006.05.092  0.82
2006 Dreuw A, Head-Gordon M. Comment on: ‘Failure of time-dependent density functional methods for excitations in spatially separated systems’ by Wolfgang Hieringer and Andreas Görling Chemical Physics Letters. 426: 231-233. DOI: 10.1016/J.Cplett.2006.05.077  0.539
2006 Dutoi AD, Head-Gordon M. Self-interaction error of local density functionals for alkali-halide dissociation Chemical Physics Letters. 422: 230-233. DOI: 10.1016/J.Cplett.2006.02.025  0.759
2006 Khaliullin RZ, Head-Gordon M, Bell AT. Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme Chemical Physics Letters. 418: 359-360. DOI: 10.1016/J.Cplett.2005.10.138  0.725
2006 Rosokha SV, Newton MD, Head-Gordon M, Kochi JK. Mulliken-Hush elucidation of the encounter (precursor) complex in intermolecular electron transfer via self-exchange of tetracyanoethylene anion-radical Chemical Physics. 324: 117-128. DOI: 10.1016/J.Chemphys.2005.10.013  0.381
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  0.588
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  0.708
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  0.788
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  0.805
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  0.772
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  0.576
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  0.795
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  0.821
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  0.395
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  0.568
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  0.581
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  0.797
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  0.663
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  0.627
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  0.74
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  0.675
2005 Head-Gordon M, Beran GJO, Sodt A, Jung Y. Fast electronic structure methods for strongly correlated molecular systems Journal of Physics: Conference Series. 16: 233-242. DOI: 10.1088/1742-6596/16/1/031  0.765
2005 Herbert JM, Head-Gordon M. Response to “Comment on ‘Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories’ ” [J. Chem. Phys. 123, 027101 (2005)] The Journal of Chemical Physics. 123: 027102. DOI: 10.1063/1.1944721  0.476
2005 Weisman JL, Mattioda A, Lee TJ, Hudgins DM, Allamandola LJ, Bauschlicher CW, Head-Gordon M. Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes Physical Chemistry Chemical Physics. 7: 109-118. DOI: 10.1039/B415502E  0.795
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  0.532
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  0.814
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  0.672
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  0.473
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  0.771
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  0.525
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  0.446
2004 Gill PMW, Gordon MS, Head-Gordon M, Radom L. Remembrance: John A. Pople (1925–2004) The Journal of Chemical Physics. 120: 9445-9445. DOI: 10.1063/1.1757682  0.439
2004 Jung Y, Head-Gordon M. What is the nature of the long bond in the TCNE2 2- π-dimer? Physical Chemistry Chemical Physics. 6: 2008-2011. DOI: 10.1039/B403450C  0.511
2004 Ugalde JM, Dunietz B, Dreuw A, Head-Gordon M, Boyd RJ. The spin dependence of the spatial size of Fe(II) and of the structure of Fe(II)-porphyrins Journal of Physical Chemistry A. 108: 4653-4657. DOI: 10.1021/Jp0489119  0.45
2004 Dreuw A, Worth GA, Cederbaum LS, Head-Gordon M. Ultrafast Photoinitiated Long-Range Electron Transfer in Cyclophane-Bridged Zincporphyrin−Quinone Complexes via Conical Intersections The Journal of Physical Chemistry B. 108: 19049-19055. DOI: 10.1021/Jp048244J  0.583
2004 Dutoi AD, Jung Y, Head-Gordon M. An orbital-based definition of radical and multiradical character Journal of Physical Chemistry A. 108: 10270-10279. DOI: 10.1021/Jp047979L  0.784
2004 Dunietz BD, Markovic NM, Ross PN, Head-Gordon M. Initiation of electro-oxidation of CO on Pt based electrodes at full coverage conditions simulated by Ab initio electronic structure calculations Journal of Physical Chemistry B. 108: 9888-9892. DOI: 10.1021/Jp037951U  0.33
2004 Liang W, Bell AT, Head-Gordon M, Chakraborty AK. Density Functional Theory Investigations of the Direct Oxidation of Methane on an Fe-Exchanged Zeolite The Journal of Physical Chemistry B. 108: 4362-4368. DOI: 10.1021/Jp030929G  0.414
2004 Liang W, Baer R, Saravanan C, Shao Y, Bell AT, Head-Gordon M. Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials Journal of Computational Physics. 194: 575-587. DOI: 10.1016/J.Jcp.2003.08.027  0.67
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  0.38
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  0.66
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  0.69
2003 Weisman JL, Lee TJ, Salama F, Head-Gordon M. Time-dependent density functional theory calculations of large compact polycyclic aromatic hydrocarbon cations: Implications for the diffuse interstellar bands Astrophysical Journal. 587: 256-261. DOI: 10.1086/368103  0.798
2003 Jung Y, Shao Y, Gordon MS, Doren DJ, Head-Gordon M. Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations Journal of Chemical Physics. 119: 10917-10923. DOI: 10.1063/1.1620994  0.794
2003 Dreuw A, Weisman JL, Head-Gordon M. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange Journal of Chemical Physics. 119: 2943-2946. DOI: 10.1063/1.1590951  0.792
2003 Shao Y, Saravanan C, Head-Gordon M, White CA. Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations Journal of Chemical Physics. 118: 6144-6151. DOI: 10.1063/1.1558476  0.547
2003 Shao Y, Head-Gordon M, Krylov AI. The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals Journal of Chemical Physics. 118: 4807-4818. DOI: 10.1063/1.1545679  0.737
2003 Dreuw A, Fleming GR, Head-Gordon M. Chlorophyll fluorescence quenching by xanthophylls Physical Chemistry Chemical Physics. 5: 3247-3256. DOI: 10.1039/B304944B  0.658
2003 Beran GJO, Gwaltney SR, Head-Gordon M. Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions Physical Chemistry Chemical Physics. 5: 2488-2493. DOI: 10.1039/B304542K  0.762
2003 Dreuw A, Fleming GR, Head-Gordon M. Charge-Transfer State as a Possible Signature of a Zeaxanthin−Chlorophyll Dimer in the Non-photochemical Quenching Process in Green Plants The Journal of Physical Chemistry B. 107: 6500-6503. DOI: 10.1021/Jp034562R  0.641
2003 Jung Y, Head-Gordon M. Controlling the Extent of Diradical Character by Utilizing Neighboring Group Interactions Journal of Physical Chemistry A. 107: 7475-7481. DOI: 10.1021/Jp034467I  0.536
2003 Hirata S, Head-Gordon M, Szczepanski J, Vala M. Time-Dependent Density Functional Study of the Electronic Excited States of Polycyclic Aromatic Hydrocarbon Radical Ions The Journal of Physical Chemistry A. 107: 4940-4951. DOI: 10.1021/Jp0301913  0.483
2003 Vaswani HM, Hsu C, Head-Gordon M, Fleming GR. Quantum Chemical Evidence for an Intramolecular Charge-Transfer State in the Carotenoid Peridinin of Peridinin-Chlorophyll-Protein Journal of Physical Chemistry B. 107: 7940-7946. DOI: 10.1021/Jp030086T  0.723
2003 Halasinski TM, Weisman JL, Ruiterkamp R, Lee TJ, Salama F, Head-Gordon M. Electronic absorption spectra of neutral perylene (C20H12), terrylene (C30H16), and quaterrylene (C40H20) and their positive and negative ions: Ne matrix-isolation spectroscopy and time-dependent density functional theory calculations Journal of Physical Chemistry A. 107: 3660-3669. DOI: 10.1021/Jp027394W  0.802
2003 Dunietz BD, Dreuw A, Head-Gordon M. Initial steps of the photodissociation of the CO ligated heme group Journal of Physical Chemistry B. 107: 5623-5629. DOI: 10.1021/Jp0226376  0.351
2003 Dunietz BD, Head-Gordon M. Manifestations of Symmetry Breaking in Self-consistent Field Electronic Structure Calculations Journal of Physical Chemistry A. 107: 9160-9167. DOI: 10.1021/Jp0224665  0.38
2003 Banisaukas J, Szczepanski J, Eyler J, Vala M, Hirata S, Head-Gordon M, Oomens J, Meijer G, Von Helden G. Vibrational and electronic spectroscopy of acenaphthylene and its cation Journal of Physical Chemistry A. 107: 782-793. DOI: 10.1021/Jp0219754  0.53
2003 Saravanan C, Dunietz BD, Markovic NM, Somorjai GA, Ross PN, Head-Gordon M. Electro-oxidation of CO on Pt-based electrodes simulated by electronic structure calculations Journal of Electroanalytical Chemistry. 554: 459-465. DOI: 10.1016/S0022-0728(03)00414-5  0.306
2003 Head-Gordon M. Characterizing unpaired electrons from the one-particle density matrix Chemical Physics Letters. 372: 508-511. DOI: 10.1016/S0009-2614(03)00422-6  0.331
2003 Head-Gordon M. Reply to comment on ‘characterizing unpaired electrons from the one-particle density matrix’ Chemical Physics Letters. 380: 488-489. DOI: 10.1016/J.Cplett.2003.09.036  0.364
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  0.548
2002 DUNIETZ BD, VAN VOORHIS T, HEAD-GORDON M. GEOMETRIC DIRECT MINIMIZATION OF HARTREE–FOCK CALCULATIONS INVOLVING OPEN SHELL WAVEFUNCTIONS WITH SPIN RESTRICTED ORBITALS Journal of Theoretical and Computational Chemistry. 1: 255-261. DOI: 10.1142/S0219633602000233  0.388
2002 KORAMBATH PP, KONG J, FURLANI TR, HEAD-GORDON M. Parallelization of analytical Hartree—Fock and density functional theory Hessian calculations. Part I: parallelization of coupled-perturbed Hartree—Fock equations Molecular Physics. 100: 1755-1761. DOI: 10.1080/00268970110109466  0.376
2002 VAN VOORHIS T, HEAD-GORDON M. A geometric approach to direct minimization Molecular Physics. 100: 1713-1721. DOI: 10.1080/00268970110103642  0.323
2002 Van Voorhis T, Head-Gordon M. Implementation of generalized valence bond-inspired coupled cluster theories The Journal of Chemical Physics. 117: 9190-9201. DOI: 10.1063/1.1515319  0.427
2002 Beran GJO, Gwaltney SR, Head-Gordon M. Can coupled cluster singles and doubles be approximated by a valence active space model? Journal of Chemical Physics. 117: 3040-3048. DOI: 10.1063/1.1493181  0.778
2002 Chan GK, Head-Gordon M. Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group Journal of Chemical Physics. 116: 4462-4476. DOI: 10.1063/1.1449459  0.334
2002 Byrd EFC, Van Voorhis T, Head-Gordon M. Quadratic Coupled-Cluster Doubles:  Implementation and Assessment of Perfect Pairing Optimized Geometries† The Journal of Physical Chemistry B. 106: 8070-8077. DOI: 10.1021/Jp020255U  0.407
2002 Szczepanski J, Banisaukas J, Vala M, Hirata S, Bartlett RJ, Head-Gordon M. Vibrational and Electronic Spectroscopy of the Fluorene Cation The Journal of Physical Chemistry A. 106: 63-73. DOI: 10.1021/Jp013059G  0.642
2002 Liang W, Shao Y, Ochsenfeld C, Bell AT, Head-Gordon M. Fast evaluation of a linear number of local exchange matrices Chemical Physics Letters. 358: 43-50. DOI: 10.1016/S0009-2614(02)00559-6  0.777
2002 Gwaltney SR, Byrd EFC, Van Voorhis T, Head-Gordon M. A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations Chemical Physics Letters. 353: 359-367. DOI: 10.1016/S0009-2614(02)00020-9  0.702
2002 Head-Gordon M, Van Voorhis T, Gwaltney SR, Byrd EFC. Coupled cluster methods for bond-breaking Acs Symposium Series. 828: 93-108.  0.667
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  0.766
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  0.8
2001 Van Voorhis T, Head-Gordon M. Connections between coupled cluster and generalized valence bond theories The Journal of Chemical Physics. 115: 7814-7821. DOI: 10.1063/1.1406536  0.354
2001 Van Voorhis T, Head-Gordon M. Two-body coupled cluster expansions The Journal of Chemical Physics. 115: 5033-5040. DOI: 10.1063/1.1390516  0.349
2001 Gwaltney SR, Head-Gordon M. A second-order perturbative correction to the coupled-cluster singles and double method: CCSD(2) Journal of Chemical Physics. 115: 2014-2021. DOI: 10.1063/1.1383589  0.701
2001 Shao Y, White CA, Head-Gordon M. Efficient evaluation of the Coulomb force in density-functional theory calculations Journal of Chemical Physics. 114: 6572-6577. DOI: 10.1063/1.1357441  0.549
2001 Hsu CP, Fleming GR, Head-Gordon M, Head-Gordon T. Excitation energy transfer in condensed media Journal of Chemical Physics. 114: 3065-3072. DOI: 10.1063/1.1338531  0.784
2001 Gwaltney SR, Head-Gordon M. Calculating the equilibrium structure of the BNB molecule: Real vs. artifactual symmetry breaking Physical Chemistry Chemical Physics. 3: 4495-4500. DOI: 10.1039/B105510K  0.701
2001 Byrd EFC, Sherrill CD, Head-Gordon M. The theoretical prediction of molecular radical species: A systematic study of equilibrium geometries and harmonic vibrational frequencies Journal of Physical Chemistry A. 105: 9736-9747. DOI: 10.1021/Jp011132X  0.628
2001 Hsu C, Hirata S, Head-Gordon M. Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers:  Butadiene to Decapentaene The Journal of Physical Chemistry A. 105: 451-458. DOI: 10.1021/Jp0024367  0.573
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 DOI: 10.1016/S0097-8485(99)00086-8  0.407
2000 Sherrill CD, Byrd EFC, Head-Gordon M. Complete basis set extrapolations for low-lying triplet electronic states of acetylene and vinylidene Journal of Chemical Physics. 113: 1447-1454. DOI: 10.1063/1.481956  0.594
2000 Voorhis TV, Head-Gordon M. A nonorthogonal approach to perfect pairing The Journal of Chemical Physics. 112: 5633-5638. DOI: 10.1063/1.481138  0.386
2000 Van Voorhis T, Head-Gordon M. Benchmark variational coupled cluster doubles results The Journal of Chemical Physics. 113: 8873-8879. DOI: 10.1063/1.1319643  0.347
2000 Krylov AI, Sherrill CD, Head-Gordon M. Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models Journal of Chemical Physics. 113: 6509-6527. DOI: 10.1063/1.1311292  0.762
2000 Gwaltney SR, Sherrill CD, Head-Gordon M, Krylov AI. Second-order perturbation corrections to singles and doubles coupled-cluster methods: general theory and application to the valence optimized doubles model Journal of Chemical Physics. 113: 3548-3560. DOI: 10.1063/1.1286597  0.819
2000 Van Voorhis T, Head-Gordon M. The imperfect pairing approximation Chemical Physics Letters. 317: 575-580. DOI: 10.1016/S0009-2614(99)01413-X  0.409
2000 Van Voorhis T, Head-Gordon M. The quadratic coupled cluster doubles model Chemical Physics Letters. 330: 585-594. DOI: 10.1016/S0009-2614(00)01137-4  0.349
2000 Shao Y, Head-Gordon M. An improved J matrix engine for density functional theory calculations Chemical Physics Letters. 323: 425-433. DOI: 10.1016/S0009-2614(00)00524-8  0.539
2000 Gwaltney SR, Head-Gordon M. A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian Chemical Physics Letters. 323: 21-28. DOI: 10.1016/S0009-2614(00)00423-1  0.693
2000 Maslen P, Lee M, Head-Gordon M. An accurate local model for triple substitutions in fourth order Møller–Plesset theory and in perturbative corrections to singles and doubles coupled cluster methods Chemical Physics Letters. 319: 205-212. DOI: 10.1016/S0009-2614(00)00113-5  0.412
2000 Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, ... ... Head-Gordon M, et al. Q-Chem 2.0: a high-performance ab initio electronic structure program package Journal of Computational Chemistry. 21: 1532-1548. DOI: 10.1002/1096-987X(200012)21:16<1532::Aid-Jcc10>3.0.Co;2-W  0.807
2000 Lee MS, Head-Gordon M. Extracting polarized atomic orbitals from molecular orbital calculations International Journal of Quantum Chemistry. 76: 169-184. DOI: 10.1002/(Sici)1097-461X(2000)76:2<169::Aid-Qua7>3.0.Co;2-G  0.395
1999 Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT. Neutral-neutral reactions in the interstellar medium. II. Isotope effects in the formation of linear and cyclic C3H and C3D radicals in interstellar environments Astrophysical Journal. 510: 784-788. DOI: 10.1086/306626  0.658
1999 MAURICE D, HEAD-GORDON M. Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone Molecular Physics. 96: 1533-1541. DOI: 10.1080/00268979909483096  0.358
1999 Head-GORDON M. An improved semidirect MP2 gradient method Molecular Physics. 96: 673-679. DOI: 10.1080/00268979909483003  0.382
1999 Head-Gordon M, Oumi M, Maurice D. Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction Molecular Physics. 96: 593-602. DOI: 10.1080/00268979909482996  0.312
1999 Hirata S, Head-Gordon M, Bartlett RJ. Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems The Journal of Chemical Physics. 111: 10774-10786. DOI: 10.1063/1.480443  0.666
1999 Hirata S, Lee TJ, Head-Gordon M. Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene The Journal of Chemical Physics. 111: 8904-8912. DOI: 10.1063/1.480235  0.679
1999 Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT. Crossed-beam reaction of carbon atoms with sulfur containing molecules. I. Chemical dynamics of thioformyl (HCS X2A′) formation from reaction of C(3Pj) with hydrogen sulfide, H2S(X1A1) Journal of Chemical Physics. 110: 2391-2403. DOI: 10.1063/1.477944  0.66
1999 Lee TJ, Parthiban S, Head-Gordon M. Accurate calculations on excited states: new theories applied to the –OX, –XO, and –XO2 (X=Cl and Br) chromophores and implications for stratospheric bromine chemistry Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 561-574. DOI: 10.1016/S1386-1425(98)00262-5  0.583
1999 Oumi M, Maurice D, Head-Gordon M. Ab initio calculations of the absorption spectrum of chalcone Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 525-537. DOI: 10.1016/S1386-1425(98)00260-1  0.33
1999 Hirata S, Head-Gordon M. Time-dependent density functional theory within the Tamm–Dancoff approximation Chemical Physics Letters. 314: 291-299. DOI: 10.1016/S0009-2614(99)01149-5  0.578
1999 Sherrill CD, Lee MS, Head-Gordon M. On the performance of density functional theory for symmetry-breaking problems Chemical Physics Letters. 302: 425-430. DOI: 10.1016/S0009-2614(99)00206-7  0.594
1999 Hirata S, Head-Gordon M. Time-dependent density functional theory for radicals Chemical Physics Letters. 302: 375-382. DOI: 10.1016/S0009-2614(99)00137-2  0.572
1999 Lee TJ, Parthiban S, Head-Gordon M. Accurate calculations on excited states: New theories applied to the -X, -XO, and -XO2 (X = Cl and Br) chromophores and implications for stratospheric bromine chemistry Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 55: 561-574.  0.415
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  0.678
1998 Baer R, Head-Gordon M. Energy renormalization-group method for electronic structure of large systems Physical Review B. 58: 15296-15299. DOI: 10.1103/Physrevb.58.15296  0.623
1998 Krylov AI, Sherrill CD, Byrd EFC, Head-Gordon M. Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model Journal of Chemical Physics. 109: 10669-10678. DOI: 10.1063/1.477764  0.779
1998 Baer R, Head-Gordon M. Electronic structure of large systems: Coping with small gaps using the energy renormalization group method The Journal of Chemical Physics. 109: 10159-10168. DOI: 10.1063/1.477709  0.634
1998 Schwegler E, Challacombe M, Head-Gordon M. A multipole acceptability criterion for electronic structure theory Journal of Chemical Physics. 109: 8764-8769. DOI: 10.1063/1.477546  0.386
1998 Kindt JT, Tully JC, Head-Gordon M, Gomez MA. Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100) Journal of Chemical Physics. 109: 3629-3636. DOI: 10.1063/1.476960  0.511
1998 Ochsenfeld C, White CA, Head-Gordon M. Linear and sublinear scaling formation of Hartree-Fock-type exchange matrices Journal of Chemical Physics. 109: 1663-1669. DOI: 10.1063/1.476741  0.719
1998 Head-Gordon M, Maslen PE, White CA. A tensor formulation of many-electron theory in a nonorthogonal single-particle basis The Journal of Chemical Physics. 108: 616-625. DOI: 10.1063/1.475423  0.358
1998 Maslen PE, Ochsenfeld C, White CA, Lee MS, Head-Gordon M. Locality and sparsity of Ab initio one-particle density matrices and localized orbitals Journal of Physical Chemistry A. 102: 2215-2222. DOI: 10.1021/Jp972919J  0.663
1998 Maslen P, Head-Gordon M. Non-iterative local second order Møller–Plesset theory Chemical Physics Letters. 283: 102-108. DOI: 10.1016/S0009-2614(97)01333-X  0.373
1997 Baer R, Head-Gordon M. Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling Methods Physical Review Letters. 79: 3962-3965. DOI: 10.1103/Physrevlett.79.3962  0.605
1997 Lee MS, Head-Gordon M. Polarized atomic orbitals for self-consistent field electronic structure calculations The Journal of Chemical Physics. 107: 9085-9095. DOI: 10.1063/1.475199  0.38
1997 Baer R, Head-Gordon M. Chebyshev expansion methods for electronic structure calculations on large molecular systems The Journal of Chemical Physics. 107: 10003-10013. DOI: 10.1063/1.474158  0.617
1997 Challacombe M, White C, Head-Gordon M. Periodic boundary conditions and the fast multipole method The Journal of Chemical Physics. 107: 10131-10140. DOI: 10.1063/1.474150  0.331
1997 Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT, Suits AG. Crossed-beam reaction of carbon atoms with hydrocarbon molecules. III: Chemical dynamics of propynylidyne (l-C3H;X 2Πj) and cyclopropynylidyne (c-C3H;X 2B2) formation from reaction of C(3Pj) with acetylene, C2H2(X 1Σg+) The Journal of Chemical Physics. 106: 1729-1741. DOI: 10.1063/1.474092  0.61
1997 Ochsenfeld C, Kaiser RI, Lee YT, Suits AG, Head-Gordon M. A Coupled-Cluster Ab Initio Study Of Triplet C3H2 And The Neutral-Neutral Reaction To Interstellar C3H Journal of Chemical Physics. 106: 4141-4151. DOI: 10.1063/1.473983  0.668
1997 Schwegler E, Challacombe M, Head-Gordon M. Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build The Journal of Chemical Physics. 106: 9708-9717. DOI: 10.1063/1.473833  0.38
1997 White CA, Maslen P, Lee MS, Head-Gordon M. The tensor properties of energy gradients within a non-orthogonal basis Chemical Physics Letters. 276: 133-138. DOI: 10.1016/S0009-2614(97)88046-3  0.417
1997 Oumi M, Maurice D, Lee TJ, Head-Gordon M. A diagnostic for the applicability of the CIS and CIS(D) excitation energy methods Chemical Physics Letters. 279: 151-157. DOI: 10.1016/S0009-2614(97)01028-2  0.502
1997 Ochsenfeld C, Head-Gordon M. A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme Chemical Physics Letters. 270: 399-405. DOI: 10.1016/S0009-2614(97)00402-8  0.696
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  0.661
1996 Head-Gordon M. Quantum chemistry and molecular processes The Journal of Physical Chemistry. 100: 13213-13225. DOI: 10.1021/Jp953665+  0.448
1996 Maurice D, Head-Gordon M. On the Nature of Electronic Transitions in Radicals:  An Extended Single Excitation Configuration Interaction Method The Journal of Physical Chemistry. 100: 6131-6137. DOI: 10.1021/Jp952754J  0.387
1996 Johnson BG, White CA, Zhang Q, Chen B, Graham RL, Gill PMW, Head-Gordon M. Advances in methodologies for linear-scaling density functional calculations Theoretical and Computational Chemistry. 4: 441-463. DOI: 10.1016/S1380-7323(96)80094-X  0.332
1996 Ishikawa N, Maurice D, Head-Gordon M. An ab initio study of excited states of the phthalocyanine magnesium complex and its cation radical Chemical Physics Letters. 260: 178-185. DOI: 10.1016/0009-2614(96)00828-7  0.334
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