Martin Head-Gordon, PhD - Publications

Affiliations: 
University of California, Berkeley, Berkeley, CA, United States 
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
2023 Ganoe B, Head-Gordon M. Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum Chemistry. Journal of Chemical Theory and Computation. 19: 9187-9201. PMID 38051773 DOI: 10.1021/acs.jctc.3c00929  0.358
2023 Carter-Fenk K, Shee J, Head-Gordon M. Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory. The Journal of Chemical Physics. 159. PMID 37933781 DOI: 10.1063/5.0174923  0.628
2023 Carter-Fenk K, Liu M, Pujal L, Loipersberger M, Tsanai M, Vernon RM, Forman-Kay JD, Head-Gordon M, Heidar-Zadeh F, Head-Gordon T. The Energetic Origins of Pi-Pi Contacts in Proteins. Journal of the American Chemical Society. PMID 37917924 DOI: 10.1021/jacs.3c09198  0.472
2023 Wang Z, Aldossary A, Shi T, Liu Y, Li XS, Head-Gordon M. Local Second-Order Møller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and Assessment. Journal of Chemical Theory and Computation. PMID 37877899 DOI: 10.1021/acs.jctc.3c00744  0.322
2023 Motta M, Sung KJ, Whaley KB, Head-Gordon M, Shee J. Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure. Chemical Science. 14: 11213-11227. PMID 37860666 DOI: 10.1039/d3sc02516k  0.636
2023 Li WL, Chen K, Rossomme E, Head-Gordon M, Head-Gordon T. Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections. Chemical Science. 14: 10934-10943. PMID 37829021 DOI: 10.1039/d3sc03709f  0.576
2023 Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, et al. A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of Chemical Theory and Computation. PMID 37769271 DOI: 10.1021/acs.jctc.3c00419  0.704
2023 Zhang W, Walser-Kuntz R, Tracy JS, Schramm TK, Shee J, Head-Gordon M, Chen G, Helms BA, Sanford MS, Toste FD. Indolo[2,3-]quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries. Journal of the American Chemical Society. 145: 18877-18887. PMID 37585274 DOI: 10.1021/jacs.3c05210  0.578
2023 Carter-Fenk K, Head-Gordon M. Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy. The Journal of Chemical Physics. 158. PMID 37338032 DOI: 10.1063/5.0150033  0.305
2023 Talbot JJ, Chakraborty R, Shen H, Head-Gordon M. A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals. The Journal of Physical Chemistry Letters. 14: 5432-5440. PMID 37284732 DOI: 10.1021/acs.jpclett.3c01397  0.526
2023 Rossomme E, Cunha LA, Li W, Chen K, McIsaac AR, Head-Gordon T, Head-Gordon M. The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory. Journal of Chemical Theory and Computation. 19: 2827-2841. PMID 37156013 DOI: 10.1021/acs.jctc.3c00089  0.564
2023 Wong J, Ganoe B, Liu X, Neudecker T, Lee J, Liang J, Wang Z, Li J, Rettig A, Head-Gordon T, Head-Gordon M. An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. The Journal of Chemical Physics. 158. PMID 37114707 DOI: 10.1063/5.0145130  0.555
2023 Hoberg C, Talbot JJ, Shee J, Ockelmann T, Das Mahanta D, Novelli F, Head-Gordon M, Havenith M. Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine. Chemical Science. 14: 4048-4058. PMID 37063810 DOI: 10.1039/d2sc07126f  0.611
2023 Aldossary A, Gimferrer M, Mao Y, Hao H, Das AK, Salvador P, Head-Gordon T, Head-Gordon M. Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. The Journal of Physical Chemistry. A. PMID 36753558 DOI: 10.1021/acs.jpca.2c08061  0.671
2023 Liang J, Wang Z, Li J, Wong J, Liu X, Ganoe B, Head-Gordon T, Head-Gordon M. Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets. Journal of Chemical Theory and Computation. PMID 36594660 DOI: 10.1021/acs.jctc.2c00933  0.567
2022 Shen H, Wang Z, Head-Gordon M. Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment. Journal of Chemical Theory and Computation. PMID 36399401 DOI: 10.1021/acs.jctc.2c00901  0.321
2022 Chakraborty R, Carsch KM, Jaramillo DE, Yabuuchi Y, Furukawa H, Long JR, Head-Gordon M. Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework. The Journal of Physical Chemistry Letters. 13: 10471-10478. PMID 36326596 DOI: 10.1021/acs.jpclett.2c02844  0.469
2022 Aldossary A, Head-Gordon M. Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis. The Journal of Chemical Physics. 157: 094102. PMID 36075741 DOI: 10.1063/5.0095443  0.305
2022 Rettig A, Shee J, Lee J, Head-Gordon M. Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory. Journal of Chemical Theory and Computation. PMID 36050889 DOI: 10.1021/acs.jctc.2c00641  0.673
2022 Herbert JM, Head-Gordon M, Hratchian HP, Head-Gordon T, Amaro RE, Aspuru-Guzik A, Hoffmann R, Parish CA, Payne CM, Van Voorhis T. Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence. The Journal of Physical Chemistry Letters. 13: 7100-7104. PMID 35924341 DOI: 10.1021/acs.jpclett.2c02242  0.755
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  0.466
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  0.382
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  0.522
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  0.684
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  0.613
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  0.493
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  0.55
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  0.638
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  0.544
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  0.56
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  0.534
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  0.727
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  0.468
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  0.645
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  0.795
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  0.714
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  0.703
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  0.615
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  0.452
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  0.582
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  0.458
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  0.312
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  0.384
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  0.693
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  0.769
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  0.676
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  0.368
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  0.658
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  0.713
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  0.372
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  0.698
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  0.513
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  0.361
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  0.47
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  0.34
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  0.613
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  0.415
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  0.489
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  0.33
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  0.495
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  0.65
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  0.338
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  0.385
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  0.71
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  0.347
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  0.349
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  0.468
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  0.382
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  0.571
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  0.542
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  0.361
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  0.384
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  0.364
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  0.595
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  0.433
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  0.731
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  0.368
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  0.645
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  0.609
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  0.369
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  0.395
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  0.405
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  0.715
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  0.386
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  0.37
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  0.42
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  0.474
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  0.302
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  0.785
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  0.419
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  0.408
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  0.414
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  0.426
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  0.385
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  0.342
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  0.48
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  0.423
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  0.397
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  0.599
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  0.403
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  0.657
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  0.385
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  0.785
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  0.509
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  0.552
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  0.339
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  0.361
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  0.7
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  0.711
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  0.421
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  0.728
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  0.703
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  0.432
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  0.757
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  0.417
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  0.395
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  0.736
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  0.759
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  0.369
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  0.638
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  0.385
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  0.661
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  0.423
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  0.819
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  0.35
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  0.351
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  0.387
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  0.437
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  0.54
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  0.429
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  0.752
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  0.817
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  0.702
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  0.648
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  0.323
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  0.794
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  0.407
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  0.654
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  0.388
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  0.724
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  0.608
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  0.759
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  0.385
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  0.77
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  0.754
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  0.485
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  0.658
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  0.737
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  0.389
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  0.69
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  0.317
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  0.804
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  0.792
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  0.352
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  0.433
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  0.402
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  0.639
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  0.716
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  0.653
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  0.327
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  0.384
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  0.751
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  0.354
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  0.396
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  0.771
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  0.737
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  0.343
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  0.58
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  0.796
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  0.649
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  0.751
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  0.629
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  0.636
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  0.466
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  0.406
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  0.718
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  0.809
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  0.376
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  0.704
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  0.736
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  0.705
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  0.453
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  0.542
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  0.757
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  0.758
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  0.329
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  0.798
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  0.412
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  0.728
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  0.379
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  0.794
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  0.655
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  0.79
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  0.715
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  0.741
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  0.413
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  0.372
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  0.326
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  0.413
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  0.535
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  0.478
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  0.543
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  0.68
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  0.748
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  0.75
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  0.729
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  0.558
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  0.488
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  0.804
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  0.66
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  0.642
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  0.663
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  0.776
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  0.377
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  0.339
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  0.733
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  0.44
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  0.364
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  0.607
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  0.687
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  0.57
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  0.615
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  0.665
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  0.678
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  0.648
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  0.805
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  0.698
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  0.404
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  0.833
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  0.564
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  0.588
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  0.569
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  0.682
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 0.63
2011 Zimmerman PM, Bell F, Head-Gordon M. Model systems for singlet fission in organic solar cells Acs National Meeting Book of Abstracts 0.617
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  0.755
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  0.359
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  0.628
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  0.793
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  0.705
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  0.686
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  0.519
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  0.573
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  0.783
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  0.821
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  0.406
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  0.709
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  0.663
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  0.736
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  0.61
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  0.398
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  0.398
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  0.658
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  0.327
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  0.811
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  0.781
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  0.406
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  0.716
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  0.808
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  0.528
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  0.68
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  0.568
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  0.655
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  0.363
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  0.805
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  0.647
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  0.625
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  0.561
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  0.55
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  0.747
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  0.771
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  0.658
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  0.802
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  0.538
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  0.769
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  0.342
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  0.816
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  0.638
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  0.816
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  0.657
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  0.66
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  0.807
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  0.677
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  0.683
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  0.391
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  0.649
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  0.73
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  0.732
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  0.496
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  0.516
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  0.761
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  0.742
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  0.804
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  0.752
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  0.603
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  0.744
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  0.482
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  0.599
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  0.633
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  0.819
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  0.534
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  0.758
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  0.724
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  0.38
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  0.586
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  0.787
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  0.572
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  0.82
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  0.393
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  0.563
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  0.579
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  0.651
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  0.623
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  0.735
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  0.663
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  0.761
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  0.473
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  0.794
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  0.529
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  0.66
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  0.471
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  0.77
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  0.518
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  0.444
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  0.438
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  0.509
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  0.443
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  0.579
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  0.783
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  0.329
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  0.413
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  0.667
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  0.378
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  0.656
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  0.686
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  0.797
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  0.792
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  0.791
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  0.543
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  0.734
2003 Dreuw A, Fleming GR, Head-Gordon M. Chlorophyll fluorescence quenching by xanthophylls Physical Chemistry Chemical Physics. 5: 3247-3256. DOI: 10.1039/B304944B  0.654
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  0.761
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  0.637
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  0.534
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  0.482
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  0.722
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  0.801
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  0.35
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  0.377
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  0.529
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  0.305
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  0.33
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  0.362
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  0.543
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  0.386
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  0.375
2002 VAN VOORHIS T, HEAD-GORDON M. A geometric approach to direct minimization Molecular Physics. 100: 1713-1721. DOI: 10.1080/00268970110103642  0.322
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  0.424
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  0.775
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  0.405
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  0.64
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  0.774
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  0.699
2002 Head-Gordon M, Van Voorhis T, Gwaltney SR, Byrd EFC. Coupled cluster methods for bond-breaking Acs Symposium Series. 828: 93-108.  0.663
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  0.765
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  0.799
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  0.353
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  0.347
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  0.698
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  0.546
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  0.782
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  0.698
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  0.613
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  0.571
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  0.405
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  0.578
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  0.384
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  0.345
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  0.754
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  0.818
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  0.407
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  0.348
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  0.536
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  0.69
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  0.41
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  0.392
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  0.656
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  0.356
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  0.311
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  0.664
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  0.676
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  0.657
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  0.579
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  0.328
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  0.576
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  0.577
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  0.57
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.  0.411
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  0.675
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  0.62
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  0.772
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  0.63
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  0.384
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  0.509
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