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Journal of Molecular Graphics & Modelling|October 11, 2023
Analysis of temperature effect in the CO2 absorption using a deep eutectic solvent: An in silico approachLucas Lima Bezerra, Adriana Nunes Correia, Pedro de Lima-Neto, et al.Journal of Molecular Graphics & Modelling|October 10, 2023
Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compoundsNaveen Kosar, Saba Kanwal, Hasnain Sajid, et al.Journal of Molecular Graphics & Modelling|October 9, 2023
The effect of {O,N}=X⋯M={Ti,Zr,Hf} interactions on the sensitivity of CNO2 trigger bonds in FOX-7: Approach based on the QTAIM/EDA-NOCV analysisNassima Bachir, Samir Kenouche, Jorge I Martínez-ArayaJournal of Molecular Graphics & Modelling|September 29, 2023
Formulation and characterization of amiodarone-methyl-beta-cyclodextrin inclusion complexes: A molecular modelling perspectiveAlexandre M Rubim, Jaqueline B Rubenick, Laura O Vendrame, et al.Journal of Molecular Graphics & Modelling|October 1, 2023
EVA/KH560 synergistically modified recycled concrete mechanical properties - Experiment and molecular dynamics simulationsWeijian Wang, Yong Feng, Xiaoyang LiJournal of Molecular Graphics & Modelling|July 9, 2023
Diphenylamine-based hole-transporting materials for excessive-overall performance perovskite solar cells: Insights from DFT calculationsFarzad Arjomandi Rad, Mehdi D EsrafiliJournal of Molecular Graphics & Modelling|June 28, 2023
Theoretical investigations of free energy of binding and chiral recognition studies of (R)- and (S)-Noradrenaline towards β-cyclodextrinMurugesan Karthikeyan, Marimuthu Dhinesh Kumar, Ganesan Kaniraja, et al.Journal of Molecular Graphics & Modelling|June 23, 2023
Identification of key mutations responsible for the enhancement of receptor-binding affinity and immune escape of SARS-CoV-2 Omicron variantWei Bu Wang, Yi Bo Ma, Ze Hua Lei, et al.Journal of Molecular Graphics & Modelling|June 20, 2023
Structure-based computational design of novel covalent binders for the treatment of sickle cell diseaseAbdeen Tunde Ogunlana, Ibrahim Damilare Boyenle, Taiwo Ooreoluwa Ojo, et al.Journal of Molecular Graphics & Modelling|October 26, 2002
Ligand-receptor interaction at the neural nicotinic acetylcholine binding site: a theoretical modelA Morreale, F Maseras, I Iriepa, et al.Pageof 400