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Journal of Molecular Modeling|August 5, 2016
Effect of electric charging on the velocity of water flow in CNTHossein Reza Abbasi, S M Hossein KarimianJournal of Molecular Modeling|April 5, 2021
Theoretical insight into the hybridization effect of donor and acceptor atoms on the cooperativity of C-H···N hydrogen bondsMojtaba Ghaffari, Hamid Reza Masoodi, Sotoodeh BagheriJournal of Molecular Modeling|May 6, 2023
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT studyFatemeh Mollaamin, Majid MonajjemiJournal of Molecular Modeling|May 8, 2023
In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9Aarif Ali, Gh Jeelani Mir, Aadil Ayaz, et al.Journal of Molecular Modeling|August 29, 2025
Structural, electronic, vibrational, and thermodynamic properties of a novel energetic ionic 2,6-diamino-1‑hydroxy-9H-purine-1,7-diium nitrateSi-Jia Lei, Fu-Sheng Liu, Zheng-Tang LiuJournal of Molecular Modeling|July 18, 2016
Structural determination of complex natural products by quantum mechanical calculations of (13)C NMR chemical shifts: development of a parameterized protocol for terpenesAna Carolina Ferreira de Albuquerque, Daniel Joras Ribeiro, Mauro Barbosa de AmorimJournal of Molecular Modeling|July 18, 2016
Computational investigation on MB n (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38)Qianhui Xu, Chang Liu, Le Yang, et al.Journal of Molecular Modeling|July 8, 2015
Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L-diglycine and L-dialanineSteve Jonathan Koyambo-Konzapa, Alain Minguirbara, Mama NsangouJournal of Molecular Modeling|July 8, 2015
Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysisWu Li, Yan-ming Zhu, Geoff Wang, et al.Journal of Molecular Modeling|July 8, 2015
The impact of ligands on the structure and flexibility of sulfotransferases: a molecular dynamics simulation studyLi Zhao, Pupu Zhang, Shiyang Long, et al.Pageof 693