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The Journal of Chemical Physics|September 22, 2022
Electronic states and transitions of PrO and PrO+ probed by threshold ionization spectroscopy and spin-orbit multiconfiguration perturbation theoryYuchen Zhang, Taiji Nakamura, Lu Wu, et al.The Journal of Physical Chemistry. B|December 1, 2011
Structure and dynamics of the 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate high-energy ionic liquid systemPhilip J Carlson, Sayantan Bose, Daniel W Armstrong, et al.The Journal of Physical Chemistry. A|April 14, 2017
Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-XeGeorge Schoendorff, Aaron C West, Michael W Schmidt, et al.The Journal of Chemical Physics|June 14, 2013
Evaluation of coarse-grained mapping schemes for polysaccharide chains in celluloseSergiy Markutsya, Ajitha Devarajan, John Y Baluyut, et al.Journal of Chemical Theory and Computation|February 18, 2026
Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSNYu Lim Kim, Yong Han, Peng Xu, et al.Journal of the American Chemical Society|April 10, 2003
Alpha,2-, alpha,3-, and alpha,4-dehydrophenol radical anions: formation, reactivity, and energetics leading to the heats of formation of alpha,2-, alpha,3-, and alpha,4-oxocyclohexadienylideneDana R Reed, Michael C Hare, Alireza Fattahi, et al.The Journal of Chemical Physics|April 3, 2015
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital methodHiroya Nakata, Dmitri G Fedorov, Federico Zahariev, et al.Physical Chemistry Chemical Physics : PCCP|November 2, 2023
Intermolecular interactions in clusters of ethylammonium nitrate and 1-amino-1,2,3-triazoleShinae Kim, Justin A Conrad, Garrett M Tow, et al.The Journal of Physical Chemistry. A|July 13, 2006
Potential energy surfaces of SimOn cluster formation and isomerizationPavel V Avramov, Ivana Adamovic, Kai-Ming Ho, et al.Journal of Chemical Theory and Computation|November 18, 2020
High-Performance, Graphics Processing Unit-Accelerated Fock Build AlgorithmGiuseppe M J Barca, Jorge L Galvez-Vallejo, David L Poole, et al.Pageof 25