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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Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation
Eric Arsenault,Walter D. Guerra,James Shee,Edgar A. Reyes Cruz,Yusuke Yoneda,Brian L. Wadsworth,Emmanuel Odella,María Noel Urrutia,Gerdenis Kodis,Gary F. Moore,Martin Head-Gordon,Ana L. Moore,Thomas A. Moore,Graham R. Fleming +13 more
TL;DR: In this article , photo-excited Franck-Condon region to the E2PT state is characterized by an ∼110 fs time scale, and a low-frequency mode is identified experimentally and found to promote double proton and electron transfer, supported by recent theoretical simulations of a similar but abbreviated (non-photoactive) system.
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The rupture mechanism of rubredoxin is more complex than previously thought.
TL;DR: The distribution of strain energy in the central part of rubredoxin is elucidated in real-time with unprecedented detail, giving important insights into the mechanical unfolding pathway of rub redox, and the rupture mechanism is far more complex than previously thought.
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Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments.
TL;DR: In this article , the analytical second derivatives of the VV10 energy have been used to predict harmonic frequencies for a number of density functions, including the meta-generalized gradient approximation (mGGA), B97M-V, the hybrid GGA, ωB97X-V and the hybrid mGGA.
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Exploring Spin Symmetry-Breaking Effects for Static Field Ionization of Atoms: Is There an Analog to the Coulson-Fischer Point in Bond Dissociation?
TL;DR: In this article, the behavior of different classes of Hartree-Fock spin polarized solutions (restricted, unrestricted, generalized) in the context of ionization by strong static electric fields is studied.