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Journal of Molecular Modeling|March 18, 2025
Theoretical study of the interaction of the potentially toxic contaminants Hg2+, CH3Hg+, CH3CH2Hg+, and C6H5Hg+ with a B3O3 monolayer matrixMurielly Fernanda Ribeiro Bihain, Ellane Jacqueline Coelho Moreira Gomes, Anna Karla Dos Santos Pereira, et al.Journal of Molecular Modeling|October 24, 2024
Theoretical exploration of energetic molecular design strategy: functionalization of C or N and structural selection of imidazole or pyrazoleQianxiong Chen, Jin Zhu, Suming Jing, et al.Journal of Molecular Modeling|October 9, 2024
Shannon entropy variation as a global indicator of electron density contraction at interatomic regions in chemical reactionsCésar Barrales-Martínez, Rocío Durán, Julio CaballeroJournal of Molecular Modeling|October 4, 2024
Design of N-doped C60-σ-B-doped C60 photodetector based on resonant tunneling diode using DFT and NEGF methodMajid Malek, Mohammad DanaieJournal of Molecular Modeling|October 3, 2024
Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilitiesYilin Zhao, Dongbo Zhao, Shubin Liu, et al.Journal of Molecular Modeling|September 6, 2024
The structural, electronic, optical, thermoelectric, and magnetic properties of the Perovskite PrFeO3: DFT and Monte Carlo simulationsS Benyoussef, A Jabar, S Idrissi, et al.Journal of Molecular Modeling|August 8, 2024
Molecular dynamics simulation of DNAN/DNB cocrystal PBXsXin-Yi Li, Bao-Guo Wang, Ya-Fang Chen, et al.Journal of Molecular Modeling|August 6, 2024
Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formationPeter Politzer, Soledad Gutiérrez-Oliva, Timothy Clark, et al.Journal of Molecular Modeling|July 16, 2024
Quantum phase transitions in one-dimensional nanostructures: a comparison between DFT and DMRG methodologiesT Pauletti, M Sanino, L Gimenes, et al.Journal of Molecular Modeling|July 26, 2024
Enhanced molecular first hyperpolarizabilities with Reichardt's type of zwitterions: a computational study on roles of various monocyclic aromatic bridgesDivya Pant, Sanyasi SithaPageof 696