Showing results (1541-1550 of 5,932) with videos related to
Sort By:
Pageof 594
Journal of Computational Chemistry|January 11, 2025
Coherent Excitation of the CH Stretching Vibrations in C2H4 +: The Role of the Derivative Coupling Studied by the Quantum Ehrenfest MethodThierry Tran, Graham A Worth, Michael A RobbJournal of Computational Chemistry|January 11, 2025
Photodissociation of : A Non-Adiabatic Dynamics InvestigationBartosz Ciborowski, Morgane VacherJournal of Computational Chemistry|January 24, 2025
Some Challenges of Diffused Interfaces in Implicit-Solvent ModelsMauricio Guerrero-Montero, Michał Bosy, Christopher D CooperJournal of Computational Chemistry|January 20, 2025
Tuning Aromaticity, Stability and Radicaloid Character of Periacenes by Chemical BN DopingLuan G F Dos Santos, Julio C V Chagas, Luiz F A Ferrão, et al.Journal of Computational Chemistry|January 17, 2025
Scaled and Weighted Laplacian Matrices as Functional Descriptors for GPCR LigandsGuillermo Goode-Romero, Laura DominguezJournal of Computational Chemistry|January 13, 2025
Linear or Cyclic? Theoretical Investigation of Astrophysically Relevant Magnesium-Bearing MgCnH Carbon Chains and Related IsomersA Karolyna M S Gomes, Ricardo R Oliveira, Thiago M Cardozo, et al.Journal of Computational Chemistry|January 3, 2025
A Closer Look at the FeS Heme Bonds in Azotobacter vinelandii Bacterioferritin: QM/MM and Local Mode AnalysisMarek Freindorf, Elfi KrakaJournal of Computational Chemistry|January 2, 2025
Examining the Impact of Local Constraint Violations on Energy Computations in DFTVaibhav Khanna, Bikash Kanungo, Vikram Gavini, et al.Journal of Computational Chemistry|December 31, 2024
Machine Learning-Corrected Simplified Time-Dependent DFT for Systems With Inverted Single-t-o-Triplet Gaps of Interest for Photocatalytic Water SplittingKevin Curtis, Samuel O OdohJournal of Computational Chemistry|December 9, 2024
Computer Folding of Parallel DNA G-Quadruplex: Hitchhiker's Guide to the Conformational SpaceMichal Janeček, Petra Kührová, Vojtěch Mlýnský, et al.Pageof 594