Showing results (731-740 of 6,942) with videos related to
Sort By:
Pageof 695
Journal of Molecular Modeling|October 28, 2025
Detailed investigation of the spectroscopic features of nicardipine hydrochloride using experimental and quantum chemical methodsSumeyra Can, Mehmet Cinar, Ozlem BarisJournal of Molecular Modeling|December 3, 2025
Benchmarking CuₙO (n = 1, 2) complexes via ab initio methods: structural, electronic, and thermodynamic insights with biochemical relevanceRaúl Flores, Luis Soriano-Agueda, Marco Franco-Pérez, et al.Journal of Molecular Modeling|November 17, 2025
Ab initio study of spin-crossover mechanism in Fe(II) complexes with thiazole-based chelating ligands using density functional theoryKoussai Lazaar, Fatma Aouaini, Beriham Basha, et al.Journal of Molecular Modeling|September 25, 2025
Investigate the potential inhibitors of sphingosine kinase 1 (SphK1) with molecular dynamics and artificial intelligence drug design methodsYahui Zhang, Yiru Wang, Junfeng Wan, et al.Journal of Molecular Modeling|September 25, 2025
The pyrolysis of polyimide and epoxy resin by the ReaxFF molecular dynamics simulationYingzhe Du, Jun Li, Ning Wen, et al.Journal of Molecular Modeling|September 23, 2025
A nuclear chemical descriptor based on NMR databases for molecular information: characterization of π-conjugated oligomersJoão P C Oliveira, Murillo H Queiroz, Patricio F Provasi, et al.Journal of Molecular Modeling|August 13, 2025
A genetic algorithm search for the global minima of sodium nanoclusters using a tailored DFTB approachNelson R C Junior, Maicon Pierre Lourenço, Breno R L GalvãoJournal of Molecular Modeling|August 13, 2025
Theoretical calculations of Janus SiC/MoTeS and SiC/MoSTe nanoceramics: improving the performance of ceramic jewelryWenxiu Yu, Xiaomeng ZhuJournal of Molecular Modeling|August 9, 2025
DFT and TD-DFT study of push-pull molecules with extended conjugated bridges: theoretical insight into organometallic rings for the enhanced Nonlinear Optical (NLO) propertiesHicham Mahdjoub-Araibi, Mourad Zouaoui-Rabah, Madani Hedidi, et al.Journal of Molecular Modeling|September 13, 2025
Quantum chemistry calculations and chemical kinetic studies on the tautomeric mechanism of creatinineYiqing Sun, Xiankai Jiang, Zhenhai Xiong, et al.Pageof 695