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Journal of Computational Chemistry|May 12, 2023
A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributionsJohannes R Vornweg, Mario Wolter, Christoph R JacobJournal of Computational Chemistry|March 11, 2023
σ-Hole intermolecular interactions between carbon oxides and dihalogens: Ab-initio investigationsEmna Rahali, Mohamed Oussama Zouaghi, Javier Fernandez Sanz, et al.Journal of Computational Chemistry|September 12, 2023
Ionization, intrinsic basicity, and intrinsic acidity of unsaturated diols of astrochemical interest: 1,1- and 1,2-ethenediol: A theoretical surveyOtilia Mó, Al Mokhtar Lamsabhi, Jean-Claude Guillemin, et al.Journal of Computational Chemistry|August 12, 2023
Calculating 13 C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low costZhipeng Ke, Jingwei Weng, Xin XuJournal of Computational Chemistry|June 13, 2023
Performance of the COSMO solvation model for photoacidity and basicity in waterAli Ghiami-Shomami, Christof HättigJournal of Computational Chemistry|January 23, 2024
CO2 reduction using aluminum hydride: Generation of in-situ frustrated Lewis pairs and small molecule activation thereinHimangshu Mondal, Pratim Kumar ChattarajJournal of Computational Chemistry|February 1, 2024
Does the radical GPRI strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general-purpose reactivity indicatorYoshio Barrera, James S M AndersonJournal of Computational Chemistry|August 6, 2005
A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5-hexadiene and its cyano derivativesVictor Polo, Juan AndrésJournal of Computational Chemistry|May 11, 2006
DIESEL-MP2: a new program to perform large-scale multireference-MP2 computationsPatrick Musch, Bernd EngelsPageof 593