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Journal of Computational Chemistry|January 10, 2014
Are accurate computations of the 13C' shielding feasible at the DFT level of theory?Jorge A Vila, Yelena A Arnautova, Osvaldo A Martin, et al.Journal of Computational Chemistry|June 20, 2014
Evolution of chemical bonding and electron density rearrangements during D(3h) → D(3d) reaction in monolayered TiS2: a QTAIM and ELF studyMaxim R Ryzhikov, Vladimir A Slepkov, Svetlana G Kozlova, et al.Journal of Computational Chemistry|July 11, 2020
Interactions of CO2 with cluster models of metal-organic frameworksJonathan M Waldrop, Konrad PatkowskiJournal of Computational Chemistry|April 12, 2021
[10]annulene: Electrocyclization mechanismsRaúl Palmeiro, Obis CastañoJournal of Computational Chemistry|April 12, 2021
Understanding the molecular mechanism of γ-elimination of nitrous acid in the framework of the molecular electron density theoryAgnieszka Kącka-Zych, Radomir JasińskiJournal of Computational Chemistry|August 1, 2020
Cu2+ in liquid ammonia-The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamicsWahyu Dita Saputri, Harno Dwi Pranowo, Manuel J Schuler, et al.Journal of Computational Chemistry|August 20, 2020
DFT, DLPNO-CCSD(T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphineAleksandr A Chamkin, Elena S SerkovaJournal of Computational Chemistry|August 5, 2020
Potential energy function for a photo-switchable lipid moleculeOskar Klaja, James A Frank, Dirk Trauner, et al.Journal of Computational Chemistry|April 3, 2015
Revisiting the extrapolation of correlation energies to complete basis set limitMasaki Okoshi, Teruo Atsumi, Hiromi NakaiJournal of Computational Chemistry|March 29, 2023
Characterization of the role of Kunitz-type protease inhibitor domain in dimerization of amyloid precursor proteinJinyoung Byun, Srivithya Vellampatti, Prathit Chatterjee, et al.Pageof 598