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    Head-Gordon, Martin

    TitleChemist Senior Faculty SE
    SchoolLawrence Berkeley National Lab
    DepartmentChemical Sciences
    Address1 Cyclotron Road
    Berkeley CA 94720
    Phone510/642-5957
    vCardDownload vCard

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      Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Researchers can login to make corrections and additions, or contact us for help.
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      1. Witte J, Neaton JB, Head-Gordon M. Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C. J Chem Phys. 2017 Jun 21; 146(23):234105. PMID: 28641421.
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      2. 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. J Chem Phys. 2017 Jun 21; 146(23):234107. PMID: 28641431.
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      3. 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. Proc Natl Acad Sci U S A. 2017 May 08. PMID: 28484019.
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      4. Witte J, Mardirossian N, Neaton JB, Head-Gordon M. Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better? J Chem Theory Comput. 2017 Apr 14. PMID: 28394597.
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      5. Mao Y, Horn PR, Head-Gordon M. Energy decomposition analysis in an adiabatic picture. Phys Chem Chem Phys. 2017 Feb 08. PMID: 28176997.
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      6. White AF, Head-Gordon M, McCurdy CW. Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules. J Chem Phys. 2017 Jan 28; 146(4):044112. PMID: 28147521.
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      7. 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. J Chem Phys. 2017 Jan 28; 146(4):044111. PMID: 28147535.
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      8. Manzer S, Epifanovsky E, Krylov AI, Head-Gordon M. A General Sparse Tensor Framework for Electronic Structure Theory. J Chem Theory Comput. 2017 Jan 24. PMID: 28118011.
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      9. 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. J Chem Theory Comput. 2017 Jan 10. PMID: 28072533.
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      10. Thirman J, Head-Gordon M. Efficient Implementation of Energy Decomposition Analysis for Second-Order Moller-Plesset Perturbation Theory and Application to Anion-p Interactions. J Phys Chem A. 2016 Dec 22. PMID: 28004932.
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      11. 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. J Phys Chem Lett. 2016 Dec 12; 35-40. PMID: 27936759.
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      12. Womack JC, Mardirossian N, Head-Gordon M, Skylaris CK. Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package. J Chem Phys. 2016 Nov 28; 145(20):204114. PMID: 27908114.
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      13. Tsivion E, Veccham SP, Head-Gordon M. High Temperature Hydrogen Storage of Multiple molecules: Theoretical Insights from Metalated Catechols. Chemphyschem. 2016 Nov 17. PMID: 27860151.
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      14. Mardirossian N, Head-Gordon M. Note: The performance of new density functionals for a recent blind test of non-covalent interactions. J Chem Phys. 2016 Nov 14; 145(18):186101. PMID: 27846681.
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      15. Lehtola S, Parkhill J, Head-Gordon M. Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models. J Chem Phys. 2016 Oct 7; 145(13):134110. PMID: 27782439.
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      16. 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. J Chem Theory Comput. 2016 Oct 6. PMID: 27709939.
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      17. 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. J Chem Phys. 2016 Sep 28; 145(12):124106. PMID: 27782640.
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      18. Levine DS, Horn PR, Mao Y, Head-Gordon M. Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds. J Chem Theory Comput. 2016 Oct 11; 12(10):4812-4820. PMID: 27571026.
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      19. Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails J, Zeng Q, Case DA, Eastman P, Wang LP, Essex JW, Head-Gordon M, Pande VS, Ponder JW, Shao Y, Skylaris CK, Todorov IT, Tuckerman ME, Head-Gordon T. Advanced Potential Energy Surfaces for Molecular Simulation. J Phys Chem B. 2016 Sep 22; 120(37):9811-32. PMID: 27513316.
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      20. Mardirossian N, Head-Gordon M. How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements? J Chem Theory Comput. 2016 Sep 13; 12(9):4303-25. PMID: 27537680.
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      21. Horn PR, Mao Y, Head-Gordon M. Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals. Phys Chem Chem Phys. 2016 Aug 17; 18(33):23067-79. PMID: 27492057.
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      22. Yost SR, Head-Gordon M. Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction. J Chem Phys. 2016 Aug 7; 145(5):054105. PMID: 27497537.
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      23. 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. J Chem Phys. 2016 Jul 28; 145(4):044109. PMID: 27475350.
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      24. Tubman NM, Lee J, Takeshita TY, Head-Gordon M, Whaley KB. A deterministic alternative to the full configuration interaction quantum Monte Carlo method. J Chem Phys. 2016 Jul 28; 145(4):044112. PMID: 27475353.
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      25. Bhowmick A, Brookes DH, Yost SR, 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. J Am Chem Soc. 2016 Aug 10; 138(31):9730-42. PMID: 27387657.
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      26. Lehtola S, Head-Gordon M, Jónsson H. Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations. J Chem Theory Comput. 2016 Jul 12; 12(7):3195-207. PMID: 27232582.
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      27. Mardirossian N, Head-Gordon M. ?B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. J Chem Phys. 2016 Jun 7; 144(21):214110. PMID: 27276948.
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      28. Li YP, Bell AT, Head-Gordon M. Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules. J Chem Theory Comput. 2016 Jun 14; 12(6):2861-70. PMID: 27182658.
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      29. 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. J Chem Phys. 2016 May 21; 144(19):194306. PMID: 27208948.
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      30. 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. Phys Chem Chem Phys. 2016 Apr 20; 18(16):10906-17. PMID: 27041143.
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      31. 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. J Phys Chem Lett. 2016 Apr 21; 7(8):1471-7. PMID: 27045040.
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      32. 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. J Phys Chem A. 2016 Jul 14; 120(27):5053-64. PMID: 26983013.
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      33. 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. J Chem Phys. 2016 Mar 21; 144(11):114107. PMID: 27004862.
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      34. Horn PR, Head-Gordon M. Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations. J Chem Phys. 2016 Feb 28; 144(8):084118. PMID: 26931692.
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      35. Yang T, Dangi BB, Kaiser RI, Bertels LW, Head-Gordon M. A Combined Experimental and Theoretical Study on the Formation of the 2-Methyl-1-silacycloprop-2-enylidene Molecule via the Crossed Beam Reactions of the Silylidyne Radical (SiH; X(2)?) with Methylacetylene (CH3CCH; X(1)A1) and D4-Methylacetylene (CD3CCD; X(1)A1). J Phys Chem A. 2016 Jul 14; 120(27):4872-83. PMID: 26837568.
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      36. Panetier JA, Letko CS, Tilley TD, Head-Gordon M. Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton Reduction. J Chem Theory Comput. 2016 Jan 12; 12(1):223-30. PMID: 26598074.
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      37. 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. J Chem Theory Comput. 2015 Dec 8; 11(12):5791-803. PMID: 26609558.
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      38. Yang T, Dangi BB, Maksyutenko P, Kaiser RI, Bertels LW, Head-Gordon M. Combined Experimental and Theoretical Study on the Formation of the Elusive 2-Methyl-1-silacycloprop-2-enylidene Molecule under Single Collision Conditions via Reactions of the Silylidyne Radical (SiH; X(2)?) with Allene (H2CCCH2; X(1)A1) and D4-Allene (D2CCCD2; X(1)A1). J Phys Chem A. 2015 Dec 17; 119(50):12562-78. PMID: 26535955.
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      39. Teo JM, Coghlan CJ, Evans JD, Tsivion E, Head-Gordon M, Sumby CJ, Doonan CJ. Hetero-bimetallic metal-organic polyhedra. Chem Commun (Camb). 2016 Jan 7; 52(2):276-9. PMID: 26515807.
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      40. 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)]. J Chem Phys. 2015 Oct 14; 143(14):149901. PMID: 26472400.
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      41. Horn PR, Head-Gordon M. Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions. J Chem Phys. 2015 Sep 21; 143(11):114111. PMID: 26395691.
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      42. Thirman J, Head-Gordon M. An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals. J Chem Phys. 2015 Aug 28; 143(8):084124. PMID: 26328835.
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      43. White AF, McCurdy CW, Head-Gordon M. Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions. J Chem Phys. 2015 Aug 21; 143(7):074103. PMID: 26298111.
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      44. 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. J Am Chem Soc. 2015 Aug 26; 137(33):10816-25. PMID: 26263038.
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      45. Goldey MB, Belzunces B, Head-Gordon M. Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions. J Chem Theory Comput. 2015 Sep 8; 11(9):4159-68. PMID: 26575911.
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      46. 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? J Phys Chem Lett. 2015 Jul 16; 6(14):2751-4. PMID: 26266858.
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      47. Manzer S, Horn PR, Mardirossian N, Head-Gordon M. Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm. J Chem Phys. 2015 Jul 14; 143(2):024113. PMID: 26178096.
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      48. Azar RJ, Head-Gordon M. Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions. J Chem Phys. 2015 May 28; 142(20):204101. PMID: 26026428.
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      49. Mayhall NJ, Head-Gordon M. Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin-Flip Required. J Phys Chem Lett. 2015 May 21; 6(10):1982-8. PMID: 26263278.
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      50. Witte J, Goldey M, Neaton JB, Head-Gordon M. Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches. J Chem Theory Comput. 2015 Apr 14; 11(4):1481-92. PMID: 26574359.
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      51. 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. J Phys Chem Lett. 2015 Apr 2; 6(7):1111-8. PMID: 26262958.
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      52. 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. J Chem Phys. 2015 Mar 7; 142(9):094112. PMID: 25747066.
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      53. Mardirossian N, Head-Gordon M. Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V. J Chem Phys. 2015 Feb 21; 142(7):074111. PMID: 25702006.
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      54. 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. Angew Chem Int Ed Engl. 2015 Apr 7; 54(15):4673-7. PMID: 25704593.
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      55. Manzer SF, Epifanovsky E, Head-Gordon M. Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals. J Chem Theory Comput. 2015 Feb 10; 11(2):518-27. PMID: 25691831.
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      56. 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. J Chem Phys. 2015 Feb 7; 142(5):054103. PMID: 25662632.
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      57. Small DW, Sundstrom EJ, Head-Gordon M. Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory. J Chem Phys. 2015 Jan 14; 142(2):024104. PMID: 25591335.
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      58. 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. J Am Chem Soc. 2014 Dec 24; 136(51):17827-35. PMID: 25415078.
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      59. Bera PP, Peverati R, Head-Gordon M, Lee TJ. Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C4H2(+), C6H2(+) and C6H4(+) and their formation paths from acetylene and its fragments. Phys Chem Chem Phys. 2015 Jan 21; 17(3):1859-69. PMID: 25474483.
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      60. Peverati R, Bera PP, Lee TJ, Head-Gordon M. Formation and Stability of C6H3(+) Isomers. J Phys Chem A. 2014 Oct 30; 118(43):10109-16. PMID: 25285962.
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      61. 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. 2015 Feb; 8(3):466-72. PMID: 25314616.
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      62. Mayhall NJ, Head-Gordon M. Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required. J Chem Phys. 2014 Oct 7; 141(13):134111. PMID: 25296788.
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      63. 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. Phys Chem Chem Phys. 2014 Oct 1; 16(41):22694-705. PMID: 25233435.
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      64. Kapelewski MT, Geier SJ, Hudson MR, Stück D, Mason JA, Nelson JN, Xiao DJ, Hulvey Z, Gilmour E, FitzGerald SA, Head-Gordon M, Brown CM, Long JR. M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal-Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites. J Am Chem Soc. 2014 Aug 27; 136(34):12119-29. PMID: 25130365.
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      65. 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. J Chem Phys. 2014 Jul 28; 141(4):044112. PMID: 25084886.
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      66. 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. J Chem Phys. 2014 Jul 14; 141(2):024102. PMID: 25027994.
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      67. 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. Angew Chem Int Ed Engl. 2014 Sep 8; 53(37):9957-60. PMID: 25044879.
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      68. Letko CS, Panetier JA, Head-Gordon M, Tilley TD. Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes. J Am Chem Soc. 2014 Jul 2; 136(26):9364-76. PMID: 24950387.
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      69. 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. J Chem Phys. 2014 May 14; 140(18):18A527. PMID: 24832335.
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      70. 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. J Chem Theory Comput. 2014 May 13; 10(5):2027-40. PMID: 26580529.
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      71. 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. J Chem Theory Comput. 2014 May 13; 10(5):2054-63. PMID: 26580532.
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      72. 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. J Chem Phys. 2014 Apr 28; 140(16):164115. PMID: 24784261.
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      73. Closser KD, Gessner O, Head-Gordon M. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states. J Chem Phys. 2014 Apr 7; 140(13):134306. PMID: 24712792.
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      74. Thirman J, Head-Gordon M. Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions. J Phys Chem Lett. 2014 Apr 17; 5(8):1380-5. PMID: 26269983.
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      75. Sundstrom EJ, Head-Gordon M. Non-orthogonal configuration interaction for the calculation of multielectron excited states. J Chem Phys. 2014 Mar 21; 140(11):114103. PMID: 24655168.
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      76. Witte J, Neaton JB, Head-Gordon M. Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex. J Chem Phys. 2014 Mar 14; 140(10):104707. PMID: 24628196.
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      77. 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. J Phys Chem B. 2014 Jun 19; 118(24):6519-25. PMID: 24564860.
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      78. Mayhall NJ, Goldey M, Head-Gordon M. A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations. J Chem Theory Comput. 2014 Feb 11; 10(2):589-99. PMID: 26580035.
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      79. Mardirossian N, Head-Gordon M. ?B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy. Phys Chem Chem Phys. 2014 Jun 7; 16(21):9904-24. PMID: 24430168.
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      80. Stück D, Head-Gordon M. Regularized orbital-optimized second-order perturbation theory. J Chem Phys. 2013 Dec 28; 139(24):244109. PMID: 24387359.
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      81. 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. J Chem Phys. 2013 Nov 7; 139(17):174302. PMID: 24206293.
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      82. Hauser AW, Gomes J, Bajdich M, Head-Gordon M, Bell AT. Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes. Phys Chem Chem Phys. 2013 Dec 21; 15(47):20727-34. PMID: 24196250.
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      83. 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. J Chem Phys. 2013 Oct 28; 139(16):164121. PMID: 24182018.
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      84. Mardirossian N, Head-Gordon M. Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies. J Chem Theory Comput. 2013 Oct 8; 9(10):4453-61. PMID: 26589163.
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      85. 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. J Am Chem Soc. 2013 Sep 25; 135(38):14229-39. PMID: 23924376.
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      86. Goldey M, Dutoi A, Head-Gordon M. Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis. Phys Chem Chem Phys. 2013 Oct 14; 15(38):15869-75. PMID: 23942866.
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      87. Peverati R, Head-Gordon M. Orbital optimized double-hybrid density functionals. J Chem Phys. 2013 Jul 14; 139(2):024110. PMID: 23862932.
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      88. 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. J Chem Phys. 2013 Apr 7; 138(13):134119. PMID: 23574220.
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      89. 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. J Chem Phys. 2013 Feb 28; 138(8):084102. PMID: 23464135.
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      90. Mardirossian N, Lambrecht DS, McCaslin L, Xantheas SS, Head-Gordon M. The Performance of Density Functionals for Sulfate-Water Clusters. J Chem Theory Comput. 2013 Mar 12; 9(3):1368-80. PMID: 26587599.
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      91. Sumida K, Stück D, Mino L, Chai JD, Bloch ED, Zavorotynska O, Murray LJ, Dinca 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. J Am Chem Soc. 2013 Jan 23; 135(3):1083-91. PMID: 23244036.
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      92. Bera PP, Head-Gordon M, Lee TJ. Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene. Phys Chem Chem Phys. 2013 Feb 14; 15(6):2012-23. PMID: 23258256.
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      93. 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. J Phys Chem Lett. 2012 Dec 6; 3(23):3592-8. PMID: 26290993.
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      94. Bell F, Zimmerman PM, Casanova D, Goldey M, Head-Gordon M. Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips. Phys Chem Chem Phys. 2013 Jan 7; 15(1):358-66. PMID: 23169047.
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      95. 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. J Am Chem Soc. 2012 Nov 28; 134(47):19468-76. PMID: 23072346.
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      96. 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. J Chem Phys. 2012 Oct 28; 137(16):164110. PMID: 23126698.
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      97. Mallikarjun Sharada S, Zimmerman PM, Bell AT, Head-Gordon M. Automated Transition State Searches without Evaluating the Hessian. J Chem Theory Comput. 2012 Dec 11; 8(12):5166-74. PMID: 26593206.
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      98. 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. Phys Chem Chem Phys. 2012 Nov 28; 14(44):15328-39. PMID: 23052011.
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      99. Small DW, Head-Gordon M. A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking. J Chem Phys. 2012 Sep 21; 137(11):114103. PMID: 22998245.
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      100. 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. J Am Chem Soc. 2012 Mar 21; 134(11):5233-42. PMID: 22356562.
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      101. 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. J Chem Phys. 2012 Feb 7; 136(5):054113. PMID: 22320731.
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      102. 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. J Chem Phys. 2012 Jan 14; 136(2):024103. PMID: 22260560.
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      103. Behn A, Zimmerman PM, Bell AT, Head-Gordon M. Efficient exploration of reaction paths via a freezing string method. J Chem Phys. 2011 Dec 14; 135(22):224108. PMID: 22168681.
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      104. Behn A, Zimmerman PM, Bell AT, Head-Gordon M. Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications. J Chem Theory Comput. 2011 Dec 13; 7(12):4019-25. PMID: 26598348.
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      105. Stück D, Baker TA, Zimmerman P, Kurlancheek W, Head-Gordon M. On the nature of electron correlation in C60. J Chem Phys. 2011 Nov 21; 135(19):194306. PMID: 22112081.
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      106. Zimmerman PM, Bell F, Casanova D, Head-Gordon M. Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets. J Am Chem Soc. 2011 Dec 14; 133(49):19944-52. PMID: 22084927.
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      107. Mardirossian N, Parkhill JA, Head-Gordon M. Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent tests. Phys Chem Chem Phys. 2011 Nov 21; 13(43):19325-37. PMID: 21956624.
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      108. 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. J Phys Chem A. 2011 Oct 20; 115(41):11438-54. PMID: 21888323.
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      109. Small DW, Head-Gordon M. Post-modern valence bond theory for strongly correlated electron spins. Phys Chem Chem Phys. 2011 Nov 21; 13(43):19285-97. PMID: 21850301.
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      110. 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. J Chem Theory Comput. 2011 Jun 14; 7(6):1695-703. PMID: 26596433.
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      111. Parkhill JA, Azar J, Head-Gordon M. The formulation and performance of a perturbative correction to the perfect quadruples model. J Chem Phys. 2011 Apr 21; 134(15):154112. PMID: 21513380.
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      112. Azar J, Kurlancheek W, Head-Gordon M. Characterization of electronically excited states in anionic acetonitrile clusters. Phys Chem Chem Phys. 2011 May 28; 13(20):9147-54. PMID: 21465037.
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      113. Lambrecht DS, Clark GN, Head-Gordon T, Head-Gordon M. Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics. J Phys Chem A. 2011 Jun 16; 115(23):5928-35. PMID: 21405045.
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      114. 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. J Phys Chem A. 2011 Apr 7; 115(13):2794-801. PMID: 21391690.
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      115. Brandhorst K, Head-Gordon M. Fast Sparse Cholesky Decomposition and Inversion using Nested Dissection Matrix Reordering. J Chem Theory Comput. 2011 Feb 8; 7(2):351-68. PMID: 26596157.
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      116. Ramos-Cordoba E, Lambrecht DS, Head-Gordon M. Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations. Faraday Discuss. 2011; 150:345-62; discussion 391-418. PMID: 22457956.
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      117. Bell AT, Head-Gordon M. Quantum mechanical modeling of catalytic processes. Annu Rev Chem Biomol Eng. 2011; 2:453-77. PMID: 22432627.
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      118. Booth CH, Kazhdan D, Werkema EL, Walter MD, Lukens WW, Bauer ED, Hu YJ, Maron L, Eisenstein O, Head-Gordon M, Andersen RA. Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines. J Am Chem Soc. 2010 Dec 15; 132(49):17537-49. PMID: 21090709.
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      119. Steele RP, Head-Gordon M, Tully JC. Ab initio molecular dynamics with dual basis set methods. J Phys Chem A. 2010 Nov 4; 114(43):11853-60. PMID: 20939545.
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      120. 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. J Chem Phys. 2010 Sep 28; 133(12):124102. PMID: 20886919.
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      121. Baker TA, Head-Gordon M. Modeling the charge transfer between alkali metals and polycyclic aromatic hydrocarbons using electronic structure methods. J Phys Chem A. 2010 Sep 23; 114(37):10326-33. PMID: 20806955.
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      122. Bell F, Casanova D, Head-Gordon M. Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states. J Am Chem Soc. 2010 Aug 18; 132(32):11314-22. PMID: 20698698.
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      123. Closser KD, Head-Gordon M. Ab initio calculations on the electronically excited states of small helium clusters. J Phys Chem A. 2010 Aug 12; 114(31):8023-32. PMID: 20684573.
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      124. Parkhill JA, Head-Gordon M. A tractable and accurate electronic structure method for static correlations: the perfect hextuples model. J Chem Phys. 2010 Jul 14; 133(2):024103. PMID: 20632744.
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      125. 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. J Phys Chem B. 2010 Mar 4; 114(8):2549-64. PMID: 20136072.
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      126. Lawler KV, Small DW, Head-Gordon M. Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods. J Phys Chem A. 2010 Mar 4; 114(8):2930-8. PMID: 20141227.
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      127. 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. Phys Chem Chem Phys. 2010 Jan 7; 12(1):82-96. PMID: 20024447.
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      128. Chai JD, Head-Gordon M. Long-range corrected double-hybrid density functionals. J Chem Phys. 2009 Nov 7; 131(17):174105. PMID: 19894996.
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      129. 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. Phys Chem Chem Phys. 2009 Dec 21; 11(47):11297-304. PMID: 20024398.
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      130. 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. J Phys Chem A. 2009 Oct 1; 113(39):10564-76. PMID: 19736963.
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      131. Thom AJ, Head-Gordon M. Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction. J Chem Phys. 2009 Sep 28; 131(12):124113. PMID: 19791858.
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      132. Tkatchenko A, DiStasio RA, Head-Gordon M, Scheffler M. Dispersion-corrected Møller-Plesset second-order perturbation theory. J Chem Phys. 2009 Sep 7; 131(9):094106. PMID: 19739848.
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      133. 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. Phys Chem Chem Phys. 2009 Nov 14; 11(42):9903-11. PMID: 19851570.
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      134. Casanova D, Head-Gordon M. Restricted active space spin-flip configuration interaction approach: theory, implementation and examples. Phys Chem Chem Phys. 2009 Nov 14; 11(42):9779-90. PMID: 19851557.
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      135. 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. J Am Chem Soc. 2009 Aug 12; 131(31):11098-105. PMID: 19606899.
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      136. Goodrow A, Bell AT, Head-Gordon M. Transition state-finding strategies for use with the growing string method. J Chem Phys. 2009 Jun 28; 130(24):244108. PMID: 19566143.
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      137. Maximoff SN, Head-Gordon M. Chemistry of fast electrons. Proc Natl Acad Sci U S A. 2009 Jul 14; 106(28):11460-5. PMID: 19561296.
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      138. Zhang J, Head-Gordon M. Electronic structures and reaction dynamics of open-shell species. Phys Chem Chem Phys. 2009 Jun 21; 11(23):4699-700. PMID: 19492121.
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      139. Lawler KV, Parkhill JA, Head-Gordon M. The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted. J Chem Phys. 2009 May 14; 130(18):184113. PMID: 19449914.
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      140. 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. J Chem Theory Comput. 2009 May 12; 5(5):1224-36. PMID: 26609713.
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      141. Steele RP, DiStasio RA, Head-Gordon M. Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets. J Chem Theory Comput. 2009 Jun 9; 5(6):1560-72. PMID: 26609849.
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      142. Parkhill JA, Lawler K, Head-Gordon M. The perfect quadruples model for electron correlation in a valence active space. J Chem Phys. 2009 Feb 28; 130(8):084101. PMID: 19256591.
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      143. Small DW, Head-Gordon M. Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model. J Chem Phys. 2009 Feb 28; 130(8):084103. PMID: 19256593.
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      144. 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. J Chem Phys. 2009 Jan 28; 130(4):044103. PMID: 19191373.
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      145. Khaliullin RZ, Bell AT, Head-Gordon M. Electron donation in the water-water hydrogen bond. Chemistry. 2009; 15(4):851-5. PMID: 19086050.
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      146. 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. J Chem Phys. 2008 Nov 7; 129(17):174109. PMID: 19045335.
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      147. Thom AJ, Head-Gordon M. Locating multiple self-consistent field solutions: an approach inspired by metadynamics. Phys Rev Lett. 2008 Nov 7; 101(19):193001. PMID: 19113263.
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      148. Chai JD, Head-Gordon M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys Chem Chem Phys. 2008 Nov 28; 10(44):6615-20. PMID: 18989472.
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      149. Sawyer KR, Steele RP, Glascoe EA, Cahoon JF, Schlegel JP, Head-Gordon M, Harris CB. Direct observation of photoinduced bent nitrosyl excited-state complexes. J Phys Chem A. 2008 Sep 18; 112(37):8505-14. PMID: 18729431.
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      150. Casanova D, Head-Gordon M. The spin-flip extended single excitation configuration interaction method. J Chem Phys. 2008 Aug 14; 129(6):064104. PMID: 18715048.
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      151. Kurlancheek W, Jung Y, Head-Gordon M. Effects of ligands and spin-polarization on the preferred conformation of distannynes. Dalton Trans. 2008 Sep 7; (33):4428-35. PMID: 18698445.
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      152. Khaliullin RZ, Bell AT, Head-Gordon M. Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. J Chem Phys. 2008 May 14; 128(18):184112. PMID: 18532804.
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      153. Casanova D, Rhee YM, Head-Gordon M. Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction. J Chem Phys. 2008 Apr 28; 128(16):164106. PMID: 18447420.
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      154. 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. Inorg Chem. 2008 May 19; 47(10):4032-44. PMID: 18422312.
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      155. Sodt A, Head-Gordon M. Hartree-Fock exchange computed using the atomic resolution of the identity approximation. J Chem Phys. 2008 Mar 14; 128(10):104106. PMID: 18345876.
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      156. Benighaus T, DiStasio RA, Lochan RC, Chai JD, Head-Gordon M. Semiempirical double-hybrid density functional with improved description of long-range correlation. J Phys Chem A. 2008 Mar 27; 112(12):2702-12. PMID: 18318517.
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      157. 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. J Am Chem Soc. 2008 Mar 26; 130(12):3878-87. PMID: 18314976.
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      158. Chai JD, Head-Gordon M. Systematic optimization of long-range corrected hybrid density functionals. J Chem Phys. 2008 Feb 28; 128(8):084106. PMID: 18315032.
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      159. 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. J Phys Chem A. 2008 Mar 13; 112(10):2110-9. PMID: 18260657.
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      160. Subotnik JE, Sodt A, Head-Gordon M. The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces. J Chem Phys. 2008 Jan 21; 128(3):034103. PMID: 18205484.
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      161. Lawler KV, Beran GJ, Head-Gordon M. Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods. J Chem Phys. 2008 Jan 14; 128(2):024107. PMID: 18205443.
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      162. 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. J Comput Chem. 2007 Sep; 28(12):1953-64. PMID: 17447248.
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      163. Subotnik JE, Sodt A, Head-Gordon M. Localized orbital theory and ammonia triborane. Phys Chem Chem Phys. 2007 Nov 7; 9(41):5522-30. PMID: 17957308.
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      164. Khaliullin RZ, Head-Gordon M, Bell AT. Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation. J Phys Chem B. 2007 Sep 20; 111(37):10992-8. PMID: 17722913.
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      165. Small DW, Head-Gordon M. Correction to constrained coupled cluster doubles models based on the second coupled cluster central moment. J Chem Phys. 2007 Aug 14; 127(6):064102. PMID: 17705583.
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      166. Khaliullin RZ, Cobar EA, Lochan RC, Bell AT, Head-Gordon M. Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. J Phys Chem A. 2007 Sep 13; 111(36):8753-65. PMID: 17655284.
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      167. Rhee YM, Head-Gordon M. Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods. J Phys Chem A. 2007 Jun 21; 111(24):5314-26. PMID: 17521172.
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      168. Lochan RC, Shao Y, Head-Gordon M. Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory. J Chem Theory Comput. 2007 May; 3(3):988-1003. PMID: 26627418.
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      169. Lochan RC, Head-Gordon M. Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules. J Chem Phys. 2007 Apr 28; 126(16):164101. PMID: 17477583.
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      170. Cobar EA, Khaliullin RZ, Bergman RG, Head-Gordon M. Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes. Proc Natl Acad Sci U S A. 2007 Apr 24; 104(17):6963-8. PMID: 17442751.
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      171. 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. J Comput Chem. 2007 Apr 15; 28(5):839-56. PMID: 17219361.
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      172. Rhee YM, Lee TJ, Gudipati MS, Allamandola LJ, Head-Gordon M. Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission. Proc Natl Acad Sci U S A. 2007 Mar 27; 104(13):5274-8. PMID: 17372209.
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      173. Steele RP, Shao Y, DiStasio RA, Head-Gordon M. Dual-basis analytic gradients. 1. Self-consistent field theory. J Phys Chem A. 2006 Dec 28; 110(51):13915-22. PMID: 17181351.
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      174. Sodt A, Subotnik JE, Head-Gordon M. Linear scaling density fitting. J Chem Phys. 2006 Nov 21; 125(19):194109. PMID: 17129091.
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      175. Herbert JM, Head-Gordon M. Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-. J Am Chem Soc. 2006 Oct 25; 128(42):13932-9. PMID: 17044721.
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      176. Herbert JM, Head-Gordon M. First-principles, quantum-mechanical simulations of electron solvation by a water cluster. Proc Natl Acad Sci U S A. 2006 Sep 26; 103(39):14282-7. PMID: 16973747.
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      177. Subotnik JE, Sodt A, Head-Gordon M. A near linear-scaling smooth local coupled cluster algorithm for electronic structure. J Chem Phys. 2006 Aug 21; 125(7):074116. PMID: 16942331.
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      178. 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. J Chem Phys. 2006 Aug 21; 125(7):074108. PMID: 16942323.
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      179. Beran GJ, Head-Gordon M. On the nature of unrestricted orbitals in variational active space wave functions. J Phys Chem A. 2006 Aug 17; 110(32):9915-20. PMID: 16898694.
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      180. 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, Herbert JM, Lin CY, Van Voorhis T, Chien SH, Sodt A, Steele RP, Rassolov VA, Maslen PE, Korambath PP, Adamson RD, Austin B, Baker J, Byrd EF, Dachsel H, Doerksen RJ, Dreuw A, Dunietz BD, Dutoi AD, Furlani TR, Gwaltney SR, Heyden A, Hirata S, Hsu CP, Kedziora G, Khalliulin RZ, Klunzinger P, Lee AM, Lee MS, Liang W, Lotan I, Nair N, Peters B, Proynov EI, Pieniazek PA, Rhee YM, Ritchie J, Rosta E, Sherrill CD, Simmonett AC, Subotnik JE, Woodcock HL, Zhang W, Bell AT, Chakraborty AK, Chipman DM, Keil FJ, Warshel A, Hehre WJ, Schaefer HF, Kong J, Krylov AI, Gill PM, Head-Gordon M. Advances in methods and algorithms in a modern quantum chemistry program package. Phys Chem Chem Phys. 2006 Jul 21; 8(27):3172-91. PMID: 16902710.
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      181. 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. J Am Chem Soc. 2006 Jun 7; 128(22):7185-92. PMID: 16734470.
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      182. Khaliullin RZ, Head-Gordon M, Bell AT. An efficient self-consistent field method for large systems of weakly interacting components. J Chem Phys. 2006 May 28; 124(20):204105. PMID: 16774317.
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      183. 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. Phys Chem Chem Phys. 2006 Jun 28; 8(24):2831-40. PMID: 16775638.
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      184. 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. J Chem Phys. 2006 Mar 21; 124(11):114107. PMID: 16555874.
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      185. 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. J Chem Theory Comput. 2006 Mar; 2(2):300-5. PMID: 26626518.
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      186. Lochan RC, Head-Gordon M. Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions. Phys Chem Chem Phys. 2006 Mar 28; 8(12):1357-70. PMID: 16633617.
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      187. Zaitsev V, Rosokha SV, Head-Gordon M, Kochi JK. Steric modulations in the reversible dimerizations of phenalenyl radicals via unusually weak carbon-centered pi- and sigma-bonds. J Org Chem. 2006 Jan 20; 71(2):520-6. PMID: 16408959.
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      188. Small D, Rosokha SV, Kochi JK, Head-Gordon M. Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and spectroscopy: sigma-bond formation versus resonance pi-stabilization. J Phys Chem A. 2005 Dec 15; 109(49):11261-7. PMID: 16331910.
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      189. Liang W, Zhao Y, Head-Gordon M. An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis. J Chem Phys. 2005 Nov 15; 123(19):194106. PMID: 16321075.
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      190. Herbert JM, Head-Gordon M. Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters. Phys Chem Chem Phys. 2006 Jan 7; 8(1):68-78. PMID: 16482246.
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      191. Dreuw A, Head-Gordon M. Single-reference ab initio methods for the calculation of excited states of large molecules. Chem Rev. 2005 Nov; 105(11):4009-37. PMID: 16277369.
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      192. Beran GJ, Austin B, Sodt A, Head-Gordon M. Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field. J Phys Chem A. 2005 Oct 13; 109(40):9183-92. PMID: 16332028.
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      193. 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. J Phys Chem B. 2005 Sep 29; 109(38):17984-92. PMID: 16853308.
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      194. Subotnik JE, Dutoi AD, Head-Gordon M. Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. J Chem Phys. 2005 Sep 15; 123(11):114108. PMID: 16392552.
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      195. 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. J Phys Chem A. 2005 Sep 15; 109(36):8133-9. PMID: 16834199.
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      196. Aspuru-Guzik A, Dutoi AD, Love PJ, Head-Gordon M. Simulated quantum computation of molecular energies. Science. 2005 Sep 9; 309(5741):1704-7. PMID: 16151006.
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      197. 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. J Chem Theory Comput. 2005 Sep; 1(5):862-76. PMID: 26641903.
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      198. Lochan RC, Jung Y, Head-Gordon M. Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions. J Phys Chem A. 2005 Aug 25; 109(33):7598-605. PMID: 16834130.
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      199. Herbert JM, Head-Gordon M. Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation. Phys Chem Chem Phys. 2005 Sep 21; 7(18):3269-75. PMID: 16240040.
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      200. Gill PM, Gilbert AT, Taylor SW, Friesecke G, Head-Gordon M. Decay behavior of least-squares coefficients in auxiliary basis expansions. J Chem Phys. 2005 Aug 8; 123(6):61101. PMID: 16122285.
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      201. Subotnik JE, Head-Gordon M. A local correlation model that yields intrinsically smooth potential-energy surfaces. J Chem Phys. 2005 Aug 8; 123(6):64108. PMID: 16122301.
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      202. 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. J Phys Chem A. 2005 Aug 4; 109(30):6762-72. PMID: 16834030.
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      203. Dreuw A, Fleming GR, Head-Gordon M. Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants. Biochem Soc Trans. 2005 Aug; 33(Pt 4):858-62. PMID: 16042614.
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      204. 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-. J Phys Chem A. 2005 Jun 16; 109(23):5217-29. PMID: 16833879.
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      205. Jung Y, Sodt A, Gill PM, Head-Gordon M. Auxiliary basis expansions for large-scale electronic structure calculations. Proc Natl Acad Sci U S A. 2005 May 10; 102(19):6692-7. PMID: 15845767.
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      206. Wu DG, Malec AD, Head-Gordon M, Majda M. Viscosity of the aqueous liquid/vapor interfacial region: 2D electrochemical measurements with a piperidine nitroxy radical probe. J Am Chem Soc. 2005 Mar 30; 127(12):4490-6. PMID: 15783232.
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      207. Subotnik JE, Head-Gordon M. A localized basis that allows fast and accurate second-order Moller-Plesset calculations. J Chem Phys. 2005 Jan 15; 122(3):34109. PMID: 15740194.
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      208. 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. J Chem Phys. 2004 Dec 15; 121(23):11542-56. PMID: 15634119.
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      209. Jung Y, Lochan RC, Dutoi AD, Head-Gordon M. Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. J Chem Phys. 2004 Nov 22; 121(20):9793-802. PMID: 15549852.
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      210. 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. J Chem Phys. 2004 Nov 15; 121(19):9220-9. PMID: 15538842.
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      211. 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. J Am Chem Soc. 2004 Oct 27; 126(42):13850-8. PMID: 15493946.
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      212. Beran GJ, Head-Gordon M. Extracting dominant pair correlations from many-body wave functions. J Chem Phys. 2004 Jul 1; 121(1):78-88. PMID: 15260524.
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      213. Liang W, Head-Gordon M. An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations. J Chem Phys. 2004 Jun 8; 120(22):10379-84. PMID: 15268065.
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      214. 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. J Am Chem Soc. 2004 Mar 31; 126(12):4007-16. PMID: 15038755.
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      215. Jung Y, Heine T, Schleyer PV, Head-Gordon M. Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4. J Am Chem Soc. 2004 Mar 17; 126(10):3132-8. PMID: 15012143.
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      216. 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. J Comput Chem. 2003 Apr 15; 24(5):618-22. PMID: 12632476.
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      217. Jung Y, Head-Gordon M. How diradicaloid is a stable diradical? Chemphyschem. 2003 Apr 14; 4(5):522-5. PMID: 12785272.
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      218. 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. J Am Chem Soc. 2003 Mar 19; 125(11):3273-83. PMID: 12630883.
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      219. Dreuw A, Dunietz BD, Head-Gordon M. Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin. J Am Chem Soc. 2002 Oct 16; 124(41):12070-1. PMID: 12371827.
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      220. Weisman JL, Head-Gordon M. Origin of substituent effects in the absorption spectra of peroxy radicals: time dependent density functional theory calculations. J Am Chem Soc. 2001 Nov 28; 123(47):11686-94. PMID: 11716726.
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      221. Weisman JL, Lee TJ, Head-Gordon M. Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations. Spectrochim Acta A Mol Biomol Spectrosc. 2001 Mar 15; 57(4):931-45. PMID: 11345264.
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      222. 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. 1998 Feb 20; 279(5354):1181-4. PMID: 9469802.
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      223. Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT, Suits AG. A combined experimental and theoretical study on the formation of interstellar C3H isomers. Science. 1996 Nov 29; 274(5292):1508-11. PMID: 8929407.
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      224. Deerfield DW, Fox DJ, Head-Gordon M, Hiskey RG, Pedersen LG. The first solvation shell of magnesium ion in a model protein environment with formate, water, and X-NH3, H2S, imidazole, formaldehyde, and chloride as ligands: an Ab initio study. Proteins. 1995 Mar; 21(3):244-55. PMID: 7784428.
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