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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Spectroscopic investigation of the species involved in the rhodium-catalyzed oxidative carbonylation of toluene to toluic acid.
TL;DR: The spectroscopic results obtained in this study confirm the identity of the species that have been proposed to be involved in the Rh-catalyzed oxidative carbonylation of toluene to toluic acid.
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Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes
Tim Stauch,Tim Stauch,Romit Chakraborty,Romit Chakraborty,Martin Head-Gordon,Martin Head-Gordon +5 more
TL;DR: It is demonstrated a fivefold decrease in spin transition pressure for the archetypal strong field ligand carbon monoxide in octahedrally coordinated Fe2+ in [Fe(II)(NH3)5CO]2+.
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The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation
TL;DR: In this paper , the benefits and limitations of TDDFT/TDA are discussed and analyzed with regard to its applicability as a back-end electronic structure method for the symmetric quasi-classical Meyer-Miller model (SQC/MM).
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Molecular orientation on metal surfaces by electrostatic interactions: The adsorption of cyclopentene on a stepped (221) silver surface
TL;DR: In this paper, an electron stimulated desorption ion angular distribution (ESDIAD) technique was used to order cyclopentene on Ag (221) surface by the interaction of its permanent dipole moment with the electrostatic field at the steps on the Ag (223) surface.
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Too big, too small or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems
TL;DR: The H, Li, and Be atoms, in particular, are challenging for nearly all methods, indicating that future functional development could benefit from the inclusion of their density information in training or testing protocols.