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Journal of Computational Chemistry|April 2, 2024
Investigating the interplay between charge transfer and CO2 insertion in the adsorption of a NiFe catalyst for CO2 electroreduction on a graphite support through DFT computational approachesSubash Arjunan, Joshua M Sims, Carole Duboc, et al.Journal of Computational Chemistry|April 5, 2024
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patternsGuillaume Hoffmann, Frédéric Guégan, Vanessa Labet, et al.Journal of Computational Chemistry|August 29, 2023
Applying the bioisosterism strategy to obtain lead compounds against SARS-CoV-2 cysteine proteases: An in-silico approachJoão Ricardo Bueno de Morais Borba, Leonardo Pereira de Araújo, Marcia Paranho Veloso, et al.Journal of Computational Chemistry|September 12, 2023
Benchmarking boron cluster calculations: Establishing reliable geometrical and energetic references for Bn (n = 1-4)Lina Liu, Zhihong Wei, Qiang Chen, et al.Journal of Computational Chemistry|March 24, 2026
Counting Active Sites for NanocatalysisForrest H Kaatz, Adhemar Bultheel, Dmitry Yu MurzinJournal of Computational Chemistry|April 22, 2026
Computational Strategies for Design and Optimization of Polymer-Supported Heterogenized NanocatalystsH F Aslanova, N T Shikhverdiyeva, Ch M Seyidova, et al.Journal of Computational Chemistry|April 13, 2026
Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation- π $$ \pi $$ BondingOmkar Charapale, Sergio Posada-Pérez, Albert Poater, et al.Journal of Computational Chemistry|January 29, 2017
Assessment of range-separated exchange functionals and nonempirical functional tuning for calculating the static second hyperpolarizabilities of streptocyaninesChao Wang, Yizhong Yuan, Xiaohui TianJournal of Computational Chemistry|March 3, 2017
Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methodsEllie L Fought, Vaibhav Sundriyal, Masha Sosonkina, et al.Journal of Computational Chemistry|April 28, 2016
Analysis of the bond-valence method for calculating (29) Si and (31) P magnetic shielding in covalent network solidsSean T Holmes, Fahri Alkan, Robbie J Iuliucci, et al.Pageof 598