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Publications by Martin Head-Gordon

Methane Storage: Molecular Mechanisms Underlying Room-Temperature Adsorption in Zn4O(BDC)3 (MOF-5)

Journal of Physical Chemistry C
SurfacesEnergyNanoscienceTheoretical ChemistryOpticalMagnetic MaterialsFilmsNanotechnologyElectronicCoatingsPhysical
2017English

How Accurate Are Static Polarizability Predictions From Density Functional Theory? An Assessment Over 132 Species at Equilibrium Geometry.

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2018English

An Energy Decomposition Analysis for Second-Order Møller–Plesset Perturbation Theory Based on Absolutely Localized Molecular Orbitals

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2015English

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

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2018English

Computational Quantum Chemistry for Single Heisenberg Spin Couplings Made Simple: Just One Spin Flip Required

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2014English

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

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2016English

The Role of Rydberg and Continuum Levels in Computing High Harmonic Generation Spectra of the Hydrogen Atom Using Time-Dependent Configuration Interaction

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2013English

Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller–Plesset Perturbation Theory and Application to Anion−π Interactions

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2017English

Exploring the Rich Energy Landscape of Sulfate–Water Clusters SO42–(H2O)n=3–7: An Electronic Structure Approach

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2011English

Bimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism

2018English

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