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
Siloxyaluminate and Siloxygallate Complexes as Models for Framework and Partially Hydrolyzed Framework Sites in Zeolites and Zeotypes.
James P. Dombrowski,James P. Dombrowski,Micah S. Ziegler,Micah S. Ziegler,Neelay M. Phadke,Erum Mansoor,Daniel S. Levine,Daniel S. Levine,Ryan J. Witzke,Ryan J. Witzke,Martin Head-Gordon,Martin Head-Gordon,Alexis T. Bell,Alexis T. Bell,T. Don Tilley,T. Don Tilley +15 more
TL;DR: Anionic molecular models for non-hydrolyzed and partially hydrolyzed aluminum and gallium framework sites on silica, synthesized from anionic chlorides Li, modeled a possible pathway for the formation of active sites for Meerwin-Ponndorf-Verley (MPV) transfer-hydrogenations with Al/Ga - doped silica catalysts.
Posted ContentDOI
Caught in the act: Observation of the solvent response triggered by excited-state proton transfer in real time
Claudius Hoberg,Thorsten Ockelmann,James Shee,Patrick Balzerowski,Debasish DasMahanta,Fabio Novelli,Martin Head-Gordon,Martina Havenith +7 more
TL;DR: In this paper, real-time observation of the solvent response following excited state proton transfer (ESPT) of the photoacid HPTS into water using optical pump THz probe (OPTP) spectroscopy from 0.1 ps up to 300 ps is reported.
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids Near the Basis Set Limit
TL;DR: In this paper , the occ-RI-K algorithm is used to compute the exact exchange contribution in density functional calculations of solids near the basis set limit, which achieves a 1-2 orders of magnitude speedup compared to conventional GPW algorithms.
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Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis.
TL;DR: In this paper , the authors present an efficient method to construct antibonding orbitals by finding the orbital that yields the maximum opposite spin pair correlation amplitude in second order perturbation theory (AB2) and compare it with other techniques with increasing basis set size.
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Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO2 Reduction Catalyzed by an Iron-Terpyridine Complex.
TL;DR: In this article , a combined computational and experimental study that establishes two distinct mechanistic pathways for electrochemical CO2 reduction catalyzed by [Fe]2+ as a function of applied overpotential.