M
Martin Head-Gordon
Researcher at University of California, Berkeley
Publications - 624
Citations - 87792
Martin Head-Gordon is an academic researcher from University of California, Berkeley. The author has contributed to research in topics: Density functional theory & Excited state. The author has an hindex of 108, co-authored 571 publications receiving 75747 citations. Previous affiliations of Martin Head-Gordon include Goethe University Frankfurt & Monash University, Clayton campus.
Papers
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Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis
TL;DR: This analysis provides a complete picture for blue-shifting H-bonds and suggests two necessary conditions for their features to be observed at equilibrium structures: stronger Pauli repulsion than the combination of electrostatic and dispersion forces and relatively weak CT that is insufficient to compensate for the blue- shifting effect of the frozen interaction.
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Dual-basis self-consistent field methods: 6-31G* calculations with a minimal 6-4G primary basis
TL;DR: In this paper, the feasibility of the strongest possible dual-basis approximation to polarized valence double zeta Hartree-Fock and density functional theory calculations was explored, and it was shown that it is possible to approximate the dual basis of the HFRF.
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Ab initio dynamics and photoionization mass spectrometry reveal ion–molecule pathways from ionized acetylene clusters to benzene cation
Tamar Stein,Tamar Stein,B. Bandyopadhyay,Tyler P. Troy,Yigang Fang,Oleg Kostko,Musahid Ahmed,Martin Head-Gordon,Martin Head-Gordon +8 more
TL;DR: In this article, the growth mechanism of hydrocarbons in ionizing environments, such as the interstellar medium (ISM), and some combustion conditions remains incompletely understood, and a dramatic dependence of product distribution on the ionization conditions is demonstrated experimentally and understood from simulations.
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A sparse framework for the derivation and implementation of fermion algebra
John Parkhill,Martin Head-Gordon +1 more
TL;DR: A Brandow diagram manipulation program is presented and a general-rank sparse contraction algorithm which exploits the permutational symmetries of many-fermion quantities is described.
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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.
TL;DR: An assessment of the performance of SOS-CIS(D0) for adiabatic electronic transition energies and excited state equilibrium geometries for various small molecules and shows that one universal scaling parameter can satisfactorily reproduce the experimental results for all the tested molecules.