Martin Head‐Gordon

Research interests

Publications

• Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products

  ACS Catalysis · 2018 · 10.1021/acscatal.7b03477

• Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth

  Science · 2018 · 10.1126/science.aat3417

• Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

  Molecular Physics · 2017 · 10.1080/00268976.2017.1333644

• Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO 2 : New Theoretical Insights from an Improved Electrochemical Model

  The Journal of Physical Chemistry Letters · 2016 · 10.1021/acs.jpclett.6b00358

• ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

  The Journal of Chemical Physics · 2016 · 10.1063/1.4952647

• 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 · 2013 · 10.1039/c3cp54374a

• Current Status of the AMOEBA Polarizable Force Field

  The Journal of Physical Chemistry B · 2010 · https://doi.org/10.1021/jp910674d

• Systematic optimization of long-range corrected hybrid density functionals

  The Journal of Chemical Physics · 2008 · https://doi.org/10.1063/1.2834918

• Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals

  The Journal of Physical Chemistry A · 2007 · 10.1021/jp073685z

• Advances in methods and algorithms in a modern quantum chemistry program package

  Physical Chemistry Chemical Physics · 2006 · https://doi.org/10.1039/b517914a

• Simulated Quantum Computation of Molecular Energies

  Science · 2005 · https://doi.org/10.1126/science.1113479

• Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

  Chemical Reviews · 2005 · 10.1021/cr0505627

• 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 · 2004 · 10.1021/ja039556n

• Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

  The Journal of Chemical Physics · 2003 · 10.1063/1.1590951

• The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

  The Journal of Chemical Physics · 2003 · https://doi.org/10.1063/1.1545679

• Time-dependent density functional theory within the Tamm–Dancoff approximation

  Chemical Physics Letters · 1999 · 10.1016/s0009-2614(99)01149-5

• Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer

  Chemical Physics Letters · 1994 · 10.1016/0009-2614(94)00116-2

• A doubles correction to electronic excited states from configuration interaction in the space of single substitutions

  Chemical Physics Letters · 1994 · 10.1016/0009-2614(94)00070-0

• Toward a systematic molecular orbital theory for excited states

  The Journal of Physical Chemistry · 1992 · 10.1021/j100180a030

• A direct MP2 gradient method

  Chemical Physics Letters · 1990 · 10.1016/0009-2614(90)80029-d

• Semi-direct algorithms for the MP2 energy and gradient

  Chemical Physics Letters · 1990 · 10.1016/0009-2614(90)80030-h

• Gaussian-1 theory: A general procedure for prediction of molecular energies

  The Journal of Chemical Physics · 1989 · 10.1063/1.456415

• A fifth-order perturbation comparison of electron correlation theories

  Chemical Physics Letters · 1989 · 10.1016/s0009-2614(89)87395-6

• MP2 energy evaluation by direct methods

  Chemical Physics Letters · 1988 · 10.1016/0009-2614(88)85250-3

• Quadratic configuration interaction. A general technique for determining electron correlation energies

  The Journal of Chemical Physics · 1987 · 10.1063/1.453520

Current projects

No projects listed.