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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.Journal of Chemical Theory and Computation|November 18, 2015
Energy-Efficient Computational Chemistry: Comparison of x86 and ARM SystemsKristopher Keipert, Gaurav Mitra, Vaibhav Sunriyal, et al.Dalton Transactions (Cambridge, England : 2003)|June 9, 2012
Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(II) derivativesKenneth Hanson, Luke Roskop, Niral Patel, et al.The Journal of Chemical Physics|January 29, 2024
Prediction of stability constants of metal-ligand complexes by machine learning for the design of ligands with optimal metal ion selectivityFederico Zahariev, Tamalika Ash, Erandika Karunaratne, et al.The Journal of Chemical Physics|December 22, 2023
Spin-orbit coupling of electrons on separate lanthanide atoms of Pr2O2 and its singly charged cationTaiji Nakamura, Beni B Dangi, Lu Wu, et al.Pageof 25