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Journal of Computational Chemistry|April 19, 2021
Benchmark calculations of proton affinity and gas-phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para-substituted benzaldehyde compoundsZaki S Safi, Nuha WazzanJournal of Computational Chemistry|April 19, 2021
Equilibrium between tri- and tetra-coordinate chalcogenuranes is critical for cysteine protease inhibitionGabriela Dias-da-Silva, Rodrigo L O R Cunha, Mauricio D Coutinho-NetoJournal of Computational Chemistry|April 21, 2021
The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal-organic Mo-Oxo catalystJorge I Martínez-Araya, Christophe MorellJournal of Computational Chemistry|October 20, 2012
Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approachShantanu Kadam, Kumar VankaJournal of Computational Chemistry|October 11, 2012
Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic propertiesJiří Kessler, Martin Dračínský, Petr BouřJournal of Computational Chemistry|August 12, 2025
Computational Study on the Kinetics and Mechanism of Mn-PNP Pincer Complex Catalyzed Addition Reaction Between Benzyl Cyanide and CinnamonitrileVisuwesh Muthukumar, Debdutta ChakrabortyJournal of Computational Chemistry|August 9, 2025
Unveiling Microscopic Mechanisms of Chemical Mechanical Polishing via Multi-Scale Theoretical CalculationsBin Hu, Xinhuan Niu, Jiakai Zhou, et al.Journal of Computational Chemistry|August 11, 2025
Quantification of Lewis Acidity and Lewis Basicity: A Density-Based Reactivity Theory StudyLian Zhuo, Yaqin Zheng, Lei Zeng, et al.Journal of Computational Chemistry|August 2, 2025
Enhancing Empirical Energy Functions Using Physics- and Machine Learning-Based Extensions: Structure, Dynamics and Spectroscopy of Modified BenzenesKham Lek Chaton, Markus MeuwlyJournal of Computational Chemistry|August 13, 2025
Research Advance in the Development of Antimicrobial Peptides Using Deep LearningYuchen Hu, Junchao Zhou, Yuhang Gao, et al.Pageof 598