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
Excited-State Dynamics during Primary C-I Homolysis in Acetyl Iodide Revealed by Ultrafast Core-Level Spectroscopy.
Jan Troß,Kevin Carter-Fenk,Neil C. Cole-Filipiak,Paul E. Schrader,Mi’Kayla D. Word,Laura McCaslin,Martin Head-Gordon,Krupa Ramasesha +7 more
TL;DR: In this paper , the primary photodissociation dynamics of acetyl iodide were investigated via time-resolved spectroscopy of core-to-valence transitions of the I atom after 266 nm excitation.
Journal ArticleDOI
A benchmark dataset for Hydrogen Combustion
Xingyi Guan,Akshaya K. Das,Christopher J. Stein,Farnaz Heidar-Zadeh,Luke W. Bertels,Meili Liu,Mojtaba Haghighatlari,Jie Li,Oufan Zhang,Hongxia Hao,Itai Leven,Martin Head-Gordon,Teresa Head-Gordon +12 more
TL;DR: In this paper , the authors extend IR calculations with ab initio MD simulations and normal mode displacement calculations to more extensively cover the potential energy surface for 19 reaction channels for hydrogen combustion.
Journal ArticleDOI
The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory.
Elliot Rossomme,Leonardo dos Anjos Cunha,Wanlu Li,Kaixuan Chen,Alexandra R. McIsaac,Teresa Head-Gordon,Martin Head-Gordon +6 more
TL;DR: In this article , the pseudopotential (PP) approximation with exchange/correlation models for which they were not developed is systematically explored across the types of energy differences commonly evaluated in chemical applications and the results have implications for chemical modeling in both molecular contexts and for DFA design.
Journal ArticleDOI
A linear surrogate for optimising functions of an orthogonal matrix with applications in wave function theory
Zhenling Wang,Martin Head-Gordon +1 more
TL;DR: The technique of surrogate optimisation is to use a simpler function to approximate a complex function that is time-consuming to evaluate as discussed by the authors , where the maximum of a special type of surrogate function is at , and that there is one and only one local maximum both in and .
• Correlations between Enzyme Catalysis, Heterogeneous Catalysis and Homogeneous Catalysis • New Methods of Catalyst Synthesis • Characterization of Catalysts under Reaction Conditions • Global Catalytic Processes
Mark A. Barteau,Stephen J. Benkovic,Charles L. Brooks,Thomas C. Bruice,Charles Campbell,Sylvia Ceyer,Jingguang G. Chen,Michael W. Deem,Wayne Goodman,Raymond J. Gorte,Martin Head-Gordon,Daniel Herschlag,Michael Hoffman,Eric Jacobsen +13 more