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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Journal ArticleDOI
Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet
TL;DR: In this article, Small and Head-Gordon extended the closed-shell CCVB+i3 model by adding three-pair configurations within the independent amplitude approximation, resulting in a new electronic structure model with only a quadratic number of independent wavefunction parameters.
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Mutually polarizable QM/MM model with in situ optimized localized basis functions.
TL;DR: These issues can be efficiently solved by replacing the classical repulsive van der Waals term for QM/MM interactions with an interaction of the electronic density with a fixed, repulsive MM potential that mimics Pauli repulsion, together with a modest increase in the damping of Qm/MM polarization.
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Controlled Single-Electron Transfer via Metal-Ligand Cooperativity Drives Divergent Nickel-Electrocatalyzed Radical Pathways.
Anna Wuttig,Jeffrey S. Derrick,Matthias Loipersberger,Andrew Snider,Martin Head-Gordon,Martin Head-Gordon,Christopher J. Chang,Christopher J. Chang,F. Dean Toste,F. Dean Toste +9 more
TL;DR: In this article, the mechanistic differences of single electron transfer to alkyl halides imparted by Ni metal-ligand cooperativity are examined, and the results from combined synthetic, electroanalytical, and computational studies are presented.
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Effects of Ligand Composition on the Oxidative Carbonylation of Toluene to Toluic Acid Catalyzed by Rh(III) Complexes
TL;DR: The theoretical analysis and experimentally observed effect of anion composition on catalyst activity showed that the strength of toluene coordination increases with decreasing basicity of the anion, and the activation barrier for C-H activation increased with decreasing ligand pK(a).
Application Acceleration on Current and Future Cray Platforms
Alice Koniges,R Preissl,Jihan Kim,D. C. Eder,Aaron Fisher,N. Masters,Mlaker,S Ethier,W Wang,Martin Head-Gordon,N Wichmann +10 more
TL;DR: Current bottlenecks and performance improvement areas for applications including plasma physics, chemistry related to carbon capture and sequestration, and material science are described.