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Journal of the American Chemical Society|June 21, 2014
Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexesChristopher S Letko, Julien A Panetier, Martin Head-Gordon, et al.
Proceedings of the National Academy of Sciences of the United States of America|April 20, 2007
Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexesErika A Cobar, Rustam Z Khaliullin, Robert G Bergman, et al.
Journal of the American Chemical Society|March 13, 2003
Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experimentsSteven R Gwaltney, Sergiy V Rosokha, Martin Head-Gordon, et al.
The Journal of Chemical Physics|August 6, 2020
Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overheadJoonho Lee, David R Reichman
The Journal of Physical Chemistry. A|September 6, 2011
Exploring the rich energy landscape of sulfate-water clusters SO4(2-) (H2O)(n=3-7): an electronic structure approachDaniel S Lambrecht, Gary N I Clark, Teresa Head-Gordon, et al.
Physical Chemistry Chemical Physics : PCCP|November 8, 2013
Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanesAndreas W Hauser, Joseph Gomes, Michal Bajdich, et al.
Chemical Science|October 20, 2023
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structureMario Motta, Kevin J Sung, K Birgitta Whaley, et al.
The Journal of Physical Chemistry. A|July 13, 2006
Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compoundsTimothy J Lee, Cesar N Mejia, Gregory J O Beran, et al.
Physical Chemistry Chemical Physics : PCCP|December 22, 2009
The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayersRyan P Steele, Robert A Distasio, Martin Head-Gordon, et al.
The Journal of Physical Chemistry Letters|October 15, 2021
Optimized Pseudopotentials and Basis Sets for Semiempirical Density Functional Theory for Electrocatalysis ApplicationsWan-Lu Li, Kaixuan Chen, Elliot Rossomme, et al.
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