Martin Head‐Gordon
0000-0002-4309-6669
33 papers found
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A Non-Perturbative Pairwise-Additive Analysis of Charge Transfer Contributions to Intermolecular Interaction Energies
Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach
Third-Order Møller–Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions
Tracing the 267 nm-Induced Radical Formation in Dimethyl Disulfide Using Time-Resolved X-ray Absorption Spectroscopy
Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states
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
Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals
Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory
How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry
Reaction mechanism of the selective reduction of CO2 to CO by a tetraaza [CoIIN4H]2+ complex in the presence of protons
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites
Probing the Interplay of Pauli Repulsion, Electrostatics, Dispersion and Charge Transfer in Halogen Bonding with Energy Decomposition Analysis
Use of the rVV10 nonlocal correlation functional in the B97M-V density functional: defining B97M-rV and related functionals
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