Showing results (5791-5800 of 5,980) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|June 23, 2025
A DFT Study of an Organocatalytic Enantioselective Mannich Reaction Under the Sway of Noncovalent InteractionsAndrus Metsala, Kadri Kriis, Tõnis KangerJournal of Computational Chemistry|June 30, 2025
Unveiling Hidden Intramolecular Non-Covalent Interactions in a Neutral Serine, Its Zwitterion, Cluster, and Crystal by Features of Electron DensityVasilii Korotenko, Anna Egorova, Vladimir TsirelsonJournal of Computational Chemistry|July 4, 2025
Electron Dynamics Induced by Circularly Polarized Laser Pulses in Im-3m H3S in the Superconducting Pressure RegimeLizhi Tang, Genwei Hong, Tianlv Xu, et al.Journal of Computational Chemistry|September 18, 2025
Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFTAtreyee Majumdar, Raghunathan RamakrishnanJournal of Computational Chemistry|October 10, 2025
Choose Your Level Wisely: Assessing Density Functionals and Dispersion Corrections for Metal Carbonyl CompoundsVinícius Glitz, Vinícius Capriles Port, Ebbe Nordlander, et al.Journal of Computational Chemistry|October 15, 2025
Relative Stabilities of M13@Pt42 Core-Shell Particle (M = 3d Transition Metals) and Its Non-Core-Shell Structure: Theoretical InsightWenliang Li, Jing Lu, Shigeyoshi SakakiJournal of Computational Chemistry|September 27, 2025
Computational Exploration of Small Hydrocarbon Networks: A Stochastic Generation and DFT Refinement FrameworkSandip Giri, Sayon Satpati, Tarun Roy, et al.Journal of Computational Chemistry|May 19, 2025
Comparative Study of Predicting Radical CH Functionalization Sites in Nitrogen Heteroarenes Using a Radical General-Purpose Reactivity Indicator and the Radical Fukui FunctionYoshio Barrera, James S M AndersonJournal of Computational Chemistry|May 14, 2025
GPU Accelerated Hybrid Particle-Field Molecular Dynamics: Multi-Node/Multi-GPU Implementation and Large-Scale Benchmarks of the OCCAM CodeRosario Esposito, Giuseppe Mensitieri, You-Liang Zhou, et al.Journal of Computational Chemistry|May 15, 2025
Analyzing Many-Body Charge Transfer Effects With the Fragment Molecular Orbital MethodDmitri G FedorovPageof 598