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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Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary Environments.
TL;DR: By characterizing C4H4N isomers, anionic, radical, and cationic structures that may be present in Titan's atmosphere and dark molecular clouds are identified and select formation pathways to these structures from Titan's existing or postulated gas-phase species are discussed.
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Reaction mechanism of the selective reduction of CO2 to CO by a tetraaza [CoIIN4H]2+ complex in the presence of protons
Alejandro J. Garza,Srimanta Pakhira,Alexis T. Bell,Alexis T. Bell,Jose L. Mendoza-Cortes,Jose L. Mendoza-Cortes,Martin Head-Gordon,Martin Head-Gordon +7 more
TL;DR: It is established that the only likely route for producing CO from here consists of a protonation step to yield [Coin4H]+-CO2H, followed by reaction with CO2 to form [CoIIN4H]2+-CO and bicarbonate, which corroborates the idea of a direct role of CO2 as a Lewis acid to assist in C-O bond dissociation.
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Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
Diptarka Hait,Eric A. Haugen,Zheyue Yang,Katherine J. Oosterbaan,Stephen R. Leone,Martin Head-Gordon +5 more
TL;DR: A configuration interaction inspired route to self-consistently recouple single determinant mixed configurations obtained from DFT, in order to obtain approximate doublet states is presented and general guidelines for computing core-excited states from orbital optimized DFT are presented.
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The formulation and performance of a perturbative correction to the perfect quadruples model.
TL;DR: A recently published alternative hierarchy of coupled-cluster approximations is reformulated as a perturbative correction and can be implemented without explicit calculation and storage of the most expensive energy contributions, thereby improving the range of systems which can be treated.
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Approximate spin-projected broken symmetry energies from optimized orbitals that are unrestricted in active pairs
Adrian M. Mak,Adrian M. Mak,Keith V. Lawler,Keith V. Lawler,Martin Head-Gordon,Martin Head-Gordon +5 more
TL;DR: In this paper, an approximate spin projection broken symmetry (APBS) wave function is constructed using restricted open-shell orbitals for the high spin case, and spin polarization is carried out using the unrestriction in active pairs (UAP) procedure to obtain orbitals.