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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.The Journal of Chemical Physics|November 4, 2017
Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculationsOmar Demerdash, Yuezhi Mao, Tianyi Liu, et al.The Journal of Chemical Physics|November 25, 2011
On the nature of electron correlation in C60David Stück, Thomas A Baker, Paul Zimmerman, et al.Physical Chemistry Chemical Physics : PCCP|October 12, 2012
Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysisErika A Cobar, Paul R Horn, Robert G Bergman, et al.Pageof 45