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Journal of Computational Chemistry|February 15, 2021
Electrostatically embedded molecules-in-molecules approach and its application to molecular clustersVikrant Tripathy, Arjun Saha, Krishnan RaghavachariJournal of Computational Chemistry|February 15, 2021
Multipolar electrostatics for hairpin and pseudoknots in RNA: Improving the accuracy of force field potential energy functionYongna Yuan, Shaowei Fu, Dongxu Huo, et al.Journal of Computational Chemistry|February 6, 2021
Anisotropic numerical potentials for coarse-grained modeling from high-speed multidimensional lookup table and interpolation algorithmsAnanya Gangopadhyay, Simon Winberg, Kevin J NaidooJournal of Computational Chemistry|December 30, 2021
Adatom mediated adsorption of N-heterocyclic carbenes on Cu(111) and Au(111)Mitisha Jain, Uwe Gerstmann, Wolf Gero Schmidt, et al.Journal of Computational Chemistry|November 5, 2021
Thermostabilization mechanisms in thermophilic versus mesophilic three-helix bundle proteinsCatrina Nguyen, Lauren M Yearwood, Michelle E McCullyJournal of Computational Chemistry|September 12, 2022
Path integral Brownian chain molecular dynamics: A simple approximation of quantum vibrational dynamicsMotoyuki ShigaJournal of Computational Chemistry|December 24, 2021
Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanesRunfeng Huang, Jiali Cai, Lei Yao, et al.Journal of Computational Chemistry|November 3, 2022
The performance of ANI-ML potentials for ligand-n(H2 O) interaction energies and estimation of hydration free energies from end-point MD simulationsMütesir Temel, Omer Tayfuroglu, Abdulkadir KocakJournal of Computational Chemistry|November 3, 2022
Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristicsDelong Ma, Song Ma, Yunfeng Li, et al.Journal of Computational Chemistry|September 4, 2025
Tuning Hydrogen Bond Strength in GC (WC), GC* (HG), and GC+ (HG) Base Pairs via Substituents: An Interacting Quantum Atoms AnalysisF Pakzad, K EskandariPageof 594