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Journal of Molecular Graphics & Modelling|June 7, 2022
Microsolvation of lithium cation in xenon clusters: An octahedral growth patternMarwa Slama, Hela Habli, Maha Laajimi, et al.Journal of Molecular Graphics & Modelling|May 20, 2022
Enhancing the performance of BN nanosheets as promising anode material for Li-ion batteries with carbon-dopingNeha Tyagi, Neeraj K JaiswalJournal of Molecular Graphics & Modelling|June 10, 2022
First-principles study of gas adsorption and sensing based on noble metal (Ag, Au and Pt) - Decorated α-AsP monolayerTengfei Wang, Xiaolei Li, Lu Li, et al.Journal of Molecular Graphics & Modelling|June 11, 2022
First-principles study of CO adsorption on zigzag ZnO nanoribbons towards nanosensor applicationRavindra Kumar, Ajay K Rakesh, Rachana Yogi, et al.Journal of Molecular Graphics & Modelling|June 25, 2022
Nitronium salts as mild and inexpensive oxidizing reagents toward designing efficient strategies in organic syntheses; A mechanistic investigation based on the DFT insightsHossein Sabet-Sarvestani, Shadi Bolourian, Hossein Eshghi, et al.Journal of Molecular Graphics & Modelling|January 8, 2021
Understanding the mechanism of HIV-1 protease inhibition by monoclonal antibodiesSuchetana Gupta, Sangeetha Balasubramanian, Sanjib SenapatiJournal of Molecular Graphics & Modelling|January 8, 2021
Cubane and cubanoid: Structural, optoelectronic and thermodynamic properties from DFT and TD-DFT methodL S Barbosa, E Moreira, A R Lopes, et al.Journal of Molecular Graphics & Modelling|January 11, 2021
ab initio study of oxygen vacancy effects on structural, electronic and thermoelectric behavior of AZr1-xMxO3 (A = Ba, Ca, Sr; M= Al, Cu, x = 0.25) for application of memory devicesEjaz Ahmad Khera, Hafeez Ullah, Muhammad Imran, et al.Journal of Molecular Graphics & Modelling|November 19, 2020
Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT studyNaveen Kosar, Khurshid Ayub, Tariq MahmoodJournal of Molecular Graphics & Modelling|November 16, 2020
A DFT study of fulvic acid binding with bivalent metals: Cd, Cu, Mg, Ni, Pb, ZnMaksym Fizer, Vasyl Sidey, Stepan Milyovich, et al.Pageof 408