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Journal of Computational Chemistry|January 11, 2024
Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functionalM Rodríguez-Mayorga, P Besalú-Sala, Á J Pérez-Jiménez, et al.Journal of Computational Chemistry|January 10, 2024
Exploring the Tl H potential energy surface: A comparative analysis with group 13 systems and experimentCarson L Tang, Alexander G Heide, Alexandra D Heide, et al.Journal of Computational Chemistry|April 3, 2024
Discovering trends in the Lewis acidity of beryllium and magnesium hydrides and fluorides with increasing clusters sizeOtilia Mó, M Merced Montero-Campillo, Manuel Yáñez, et al.Journal of Computational Chemistry|March 16, 2024
Explainable artificial intelligence in the design of selective carbonic anhydrase I-II inhibitors via molecular fingerprintingKevser Kübra Kırboğa, Mesut IşıkJournal of Computational Chemistry|March 14, 2024
Py3BR: A software for computing atomic three-body recombination ratesRian Koots, Yu Wang, Marjan Mirahmadi, et al.Journal of Computational Chemistry|March 21, 2024
Modeling solvent effects and convergence of 31P-NMR shielding calculations with COBRAMMFrancesco Calcagno, Boris Maryasin, Marco Garavelli, et al.Journal of Computational Chemistry|March 12, 2024
Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theoryOlga D'Anania, Eugenio Romano, Vincenzo Barone, et al.Journal of Computational Chemistry|September 17, 2024
An influence of electronic structure theory method, thermodynamic and implicit solvation corrections on the organic carbonates conformational and binding energiesAlexander S Ryzhako, Anna A Tuma, Arseniy A Otlyotov, et al.Journal of Computational Chemistry|September 26, 2024
Theoretical study on the luminescent and reaction mechanism of dansyl-based fluorescence probe for detecting hydrogen sulfideHuixue Li, Yvhua Wang, Sujuan Pan, et al.Journal of Computational Chemistry|September 18, 2024
Efficient acceleration of the convergence of the minimum free energy path via a path-planning generated initial guessYi SunPageof 598