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Journal of Molecular Modeling|April 5, 2019
Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT casesKarl M García-Ruiz, Andrés F Marmolejo-Valencia, Augusto González-Navejas, et al.Journal of Molecular Modeling|July 21, 2019
Molecular adsorption and dissociation of CO2 on TiO2 anatase (001) activated by oxygen vacanciesL A Alcalá Varilla, N Seriani, J A MontoyaJournal of Molecular Modeling|July 22, 2019
The Gaussian G4 structure, enthalpy, and free energy of formation of trans-dimethyl-, diethyl-, dipropyl-, and dibutylcyclopentanesDonald W Rogers, Andreas A Zavitsas, Laura K Rogers-BennettJournal of Molecular Modeling|July 15, 2019
The stability, electronic, and magnetic properties of rare-earth doped silicon-based clustersYi-Wei Fan, Huai-Qian Wang, Hui-Fang LiJournal of Molecular Modeling|July 27, 2019
Theoretical study of the electronic structure of mono-bromide of lanthanum molecule including spin-orbit coupling effectsYaman Hamade, Fadia Taher, Yehya Haidar, et al.Journal of Molecular Modeling|July 27, 2019
Computational insights into the mechanism of formaldehyde detection by luminescent covalent organic frameworkXuedan Song, Zhengyan Zhao, Duanhui Si, et al.Journal of Molecular Modeling|July 19, 2019
First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulationZhaohua Chen, Zun XieJournal of Molecular Modeling|January 17, 2017
Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulationGui-Yun Hang, Wen-Li Yu, Tao Wang, et al.Journal of Molecular Modeling|January 26, 2017
Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivativeS S Oliveira, L G Santin, L R Almeida, et al.Journal of Molecular Modeling|May 31, 2008
An insilico approach to high altitude pulmonary edema - Molecular modeling of human beta2 adrenergic receptor and its interaction with Salmeterol & NifedipineGayathri Devi Chandramoorthi, Shanmughavel Piramanayagam, Parthiban MarimuthuPageof 695