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The Journal of Physical Chemistry Letters|April 12, 2022
Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level SpectroscopyLeonardo A Cunha, Diptarka Hait, Richard Kang, et al.The Journal of Physical Chemistry. A|March 7, 2022
A Computational and Experimental View of Hydrogen Bonding in Glycerol Water ClustersWenchao Lu, Cameron J Mackie, Bo Xu, et al.The Journal of Physical Chemistry Letters|March 15, 2022
Oxygen Isotope Exchange between Carbon Dioxide and Iron Oxides on Mars' SurfaceSándor Góbi, Zhou Lin, Cheng Zhu, et al.Journal of Computational Chemistry|August 23, 2024
Spin parameter optimization for spin-polarized extended tight-binding methodsSiyavash Moradi, Rebecca Tomann, Josie Hendrix, et al.Physical Chemistry Chemical Physics : PCCP|April 5, 2016
A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interactionAndreas W Hauser, Paul R Horn, Martin Head-Gordon, et al.Journal of Chemical Theory and Computation|November 25, 2015
Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton ReductionJulien A Panetier, Christopher S Letko, T Don Tilley, et al.The Journal of Physical Chemistry Letters|October 29, 2021
Crossed Beam Experiments and Computational Studies of Pathways to the Preparation of Singlet Ethynylsilylene (HCCSiH; X1A'): The Silacarbene Counterpart of Triplet Propargylene (HCCCH; X3B)Adam Rettig, Martin Head-Gordon, Srinivas Doddipatla, et al.Physical Chemistry Chemical Physics : PCCP|October 24, 2009
Spectroscopic investigation of the species involved in the rhodium-catalyzed oxidative carbonylation of toluene to toluic acidJoseph Zakzeski, Sarah Burton, Andrew Behn, et al.Physical Chemistry Chemical Physics : PCCP|November 22, 2012
Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flipsFranziska Bell, Paul M Zimmerman, David Casanova, et al.Physical Chemistry Chemical Physics : PCCP|February 14, 2022
Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states in the adiabatic representationJustin J Talbot, Martin Head-Gordon, William H Miller, et al.Pageof 739