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
Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces.
TL;DR: It is suggested that RTPSS can be a useful meta-GGA for studying chemisorption processes and mechanisms of heterogeneous catalysis and nonlocal correlation may be necessary to describe physisor adaptation if long-range van der Waals interactions are involved.
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Methane Storage: Molecular Mechanisms Underlying Room-Temperature Adsorption in Zn4O(BDC)3 (MOF-5)
Ehud Tsivion,Martin Head-Gordon +1 more
TL;DR: In this article, the local structure of the coordinated metal-cluster was used to study the adsorption process and identify the key interactions which drive it at ambient temperatures. But the results were limited to the case of the ionic MOF-5.
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Electron-Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer.
Yusuke Yoneda,Yusuke Yoneda,S. Jimena Mora,James Shee,Brian L. Wadsworth,Brian L. Wadsworth,Eric A. Arsenault,Eric A. Arsenault,Diptarka Hait,Diptarka Hait,Gerdenis Kodis,Gerdenis Kodis,Devens Gust,Gary F. Moore,Gary F. Moore,Ana L. Moore,Martin Head-Gordon,Martin Head-Gordon,Thomas A. Moore,Graham R. Fleming,Graham R. Fleming +20 more
TL;DR: In this paper, the photo-induced proton-coupled electron transfer (PCET) mechanism is investigated by means of transient IR and two-dimensional electronic-vibrational spectroscopies, IR spectroelectrochemistry (IRSEC), and calculations utilizing long-range-corrected hybrid density functionals.
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A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integrals.
TL;DR: Conveniently, the attenuator form has the ability to preserve the curvature of the Coulomb potential almost exactly at short range, allowing for the truncation of long-range interactions while preserving the local physics very well.
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High‐Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols
TL;DR: DFT calculations suggest that a Ca-catechol OMS retains the ability to bind up to two hydrogens even in the presence of residual solvent, marking them as important synthetic targets.