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.
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Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required
TL;DR: This (M, M - 1) strategy for evaluating J is an unambiguous, spin-pure, wave function theory counterpart of the various projected broken symmetry density functional theory schemes, and likewise gives explicit energies for each possible spin-state that enable evaluation of properties.
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Spin–flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules
Nicholas J. Mayhall,Nicholas J. Mayhall,Paul R. Horn,Paul R. Horn,Eric J. Sundstrom,Eric J. Sundstrom,Martin Head-Gordon,Martin Head-Gordon +7 more
TL;DR: Numerical examples indicate that good qualitative agreement can be obtained with SF-NOCI, but dynamical correlation must be included to obtain quantitative accuracy.
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Atomic‐Scale Spacing between Copper Facets for the Electrochemical Reduction of Carbon Dioxide
Hyung Mo Jeong,Youngkook Kwon,Jong Ho Won,Yanwei Lum,Mu Jeng Cheng,Mu Jeng Cheng,Kwang Ho Kim,Martin Head-Gordon,Jeung Ku Kang,Jeung Ku Kang +9 more
TL;DR: In this article, the authors demonstrate that the high activity and selectivity of Cu to C₂₊ products can be achieved by atomic-scale spacings between two facets of Cu particles.
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Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory
TL;DR: It is found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4; the Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence.
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Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications.
TL;DR: A new method for interpolating and reparameterizing nodes within the growing string method using the linear synchronous transit method of Halgren and Lipscomb is presented.