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
Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory.
TL;DR: A statistical analysis of 178 small molecules suggests that the new gradient scheme provides geometries of MP2 quality, indicating the reliability of the method in general chemical applications and improving the MP2 description relative to available experimental data and higher-order theories.
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Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller–Plesset Perturbation Theory
TL;DR: It is stressed that more challenges await in obtaining accurate and numerically stable THC factorization for wavefunction amplitudes as well as the space spanned by virtual orbitals in large basis sets and implementing sparsity-aware THC-RI algorithms.
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Near-Infrared Spectroscopy of Nitrogenated Polycyclic Aromatic Hydrocarbon Cations from 0.7 to 2.5 μm
Andrew Mattioda,Andrew Mattioda,Lindsay Rutter,Lindsay Rutter,Lindsay Rutter,John Parkhill,Martin Head-Gordon,Timothy J. Lee,Louis J. Allamandola +8 more
TL;DR: In this paper, the near-infrared (NIR) spectra and absolute band strengths of 10 nitrogenated polycyclic aromatic hydrocarbon (PANH) radical cations isolated in an argon matrix are presented and compared with the spectra of their parent PAH.
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Visible Light Sensitized CO2 Activation by the Tetraaza [CoIIN4H(MeCN)]2+ Complex Investigated by FT-IR Spectroscopy and DFT Calculations
M. Zhang,Mohamad El-Roz,Heinz Frei,Jose L. Mendoza-Cortes,Martin Head-Gordon,David C. Lacy,Jonas C. Peters +6 more
TL;DR: In situ FT-IR measurements and electronic structure calculations are reported for the reduction of CO2 catalyzed by the macrocyclic complex [CoIIN4H]2+ (N4H = 2,12-dimethyl-3,7,11,17-tetraazabicyclo-[11.3.1]-heptadeca-1(17),2, 11,13,15-pentaene) as mentioned in this paper.
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Vibrational and electronic spectroscopy of acenaphthylene and its cation
John Banisaukas,Jan Szczepanski,John R. Eyler,Martin Vala,So Hirata,Martin Head-Gordon,Jos Oomens,Gerard Meijer,Gert von Helden +8 more
TL;DR: In this paper, the Fourier transform infrared (FT-IR) and visible/UV absorption spectroscopy of acenaphthylene radical cation have been compared to the calculated (B3LYP/6-31G(d) and BP86/6 -31G (d) vibrational spectra of neutral and cationic acenophthylene to aid in spectral band assignments.