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Journal of Computational Chemistry|May 19, 2025
Quantifying the Cooperativity of Backbone Hydrogen BondingYou Xu, Jing HuangJournal of Computational Chemistry|May 20, 2025
Development and Validation of Atomic Group Descriptors for Substituent EffectsKevin Lefrancois-Gagnon, Robert MawhinneyJournal of Computational Chemistry|June 11, 2025
Understanding the Mechanism of Triplet-Triplet Energy Transfer in the Photocatalytic [2 + 2] Cycloaddition: Insights From Quantum Chemical ModelingEunji Lee, Hyejin Moon, Jiyong Park, et al.Journal of Computational Chemistry|August 21, 2025
The 2,4,6,8-TetramethylhomotropyliumdicationMatthias BremerJournal of Computational Chemistry|February 7, 2026
An Approximate Method for Exploring Nonradiative Decay Pathways From Highly Excited States of Lanthanide Complexes: Application to Luminescent Cerium ComplexesSoshi Ikuta, Taichi Inagaki, Miho HatanakaJournal of Computational Chemistry|February 2, 2026
The Hydration Blueprint of Polylactic Acid: Computational Decoding of Noncovalent Interactions for Predictive BiodegradationRehin Sulay, Sneha Anna Sunny, S Bushramol, et al.Journal of Computational Chemistry|January 19, 2026
A Computational Model in Excel (With ScienSolar) for Simulating Classical Electric Fields of Periodic Table ElementsAriel Becerra Becerra, Alvaro Herrera Carrillo, Martha L Molina PradoJournal of Computational Chemistry|March 26, 2025
Study of the Photoinduced Charge Injection in the Reaction Intermediate of the Dehydrogenation of Formic Acid on PalladiumL Biancorosso, E CocciaJournal of Computational Chemistry|March 25, 2025
On the Meaning of De-Excitations in Time-Dependent Density Functional Theory ComputationsFelix PlasserPageof 593