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Journal of Molecular Graphics & Modelling|December 12, 2022
An investigation of halogen induced improvement of β12 borophene for Na/Li storage by density functional theorySoheila Javadian, Abolfazl Hajilou, Hussein GharibiJournal of Molecular Graphics & Modelling|December 8, 2022
Modelling SARS-CoV-2 spike-protein mutation effects on ACE2 bindingShivani Thakur, Rajaneesh Kumar Verma, Kasper Planeta Kepp, et al.Journal of Molecular Graphics & Modelling|January 20, 2023
Efficient delivery of anticancer 5-fluorouracil drug by alkaline earth metal functionalized porphyrin-like porous fullerenes: A DFT studyMehdi D Esrafili, Mahtab KadriJournal of Molecular Graphics & Modelling|January 25, 2023
First-principles investigations for the electronic and transport properties of zigzag SiC nanoribbons with Fluorine passivation/adsorptionAnkita Nemu, Neeraj K JaiswalJournal of Molecular Graphics & Modelling|July 8, 2022
Virtual drug repurposing study for the CGRPR identifies pentagastrin and leuprorelin as putative candidatesBusecan Aksoydan, Serdar DurdagiJournal of Molecular Graphics & Modelling|June 30, 2021
Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutrationVahidreza Darugar, Mohammad Vakili, Sayyed Faramarz Tayyari, et al.Journal of Molecular Graphics & Modelling|July 3, 2021
New insight into the mechanism of carbon dioxide activation on copper-based catalysts: A theoretical studyNguyen Ngoc Ha, Nguyen Thi Thu Ha, Le Minh CamJournal of Molecular Graphics & Modelling|July 3, 2021
A molecular model to study FosA enzyme inhibitionLuiz P C Josino, Cláudio Nahum Alves, Anderson H LimaJournal of Molecular Graphics & Modelling|July 3, 2021
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde - A first-principles insightS Saravanan, V Nagarajan, R ChandiramouliJournal of Molecular Graphics & Modelling|July 9, 2021
Energetic and structural basis for the differences in infectivity between the wild-type and mutant spike proteins of SARS-CoV-2 in the Mexican populationMartiniano Bello, Md Kamrul Hasan, Nazmul HussainPageof 407