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Journal of Molecular Graphics & Modelling|March 19, 2026
A theoretical investigation reveals that pyrazylene-doped grephene oxide nanosheets have remarkable stability and nonlinear optical responseAli Raza Ayub, Naeem Afzal, Salba, et al.Journal of Molecular Graphics & Modelling|March 21, 2026
Molecular dynamics insights into the selective adsorption of biogenic amines by a crosslinked β-cyclodextrin-citric acid polymerMelody Houshmand, Saeed Nojavan, Mahdi ZarifJournal of Molecular Graphics & Modelling|March 21, 2026
Computational investigation of diphenyl sulfone based thermally activated delayed fluorescence materials and their optoelectronic propertiesMurat Dastemir, Ekinsu Gürsöz, Erol YildirimJournal of Molecular Graphics & Modelling|May 2, 2026
Structure-based identification of GIRK2-PIP2 modulators: Integrative docking, MM-GBSA, ADMET, and molecular dynamics studyDanko Jeremic, Lydia Jiménez-Díaz, Juan D Navarro-LópezJournal of Molecular Graphics & Modelling|May 2, 2026
Ab initio kinetics of ethylene elimination in quinoline and azulene derivativesMohamed A Abdel-Rahman, Mohamed A M Mahmoud, Safinaz H El-Demerdash, et al.Journal of Molecular Graphics & Modelling|April 28, 2026
Natural compounds extracted from medicinal herbs in the treatment of Parkinson's disease; Molecular Docking, Molecular Dynamics simulation, and Quantum Mechanical calculationsAli Ebrahimi, Safie Sarhadinia, Haniyeh BaluchJournal of Molecular Graphics & Modelling|February 2, 2019
New zinc phthalocyanine derivatives for nitrogen dioxide sensors: A theoretical optoelectronic investigationMarwa Chaabene, Bouzid Gassoumi, Pierre Mignon, et al.Journal of Molecular Graphics & Modelling|May 1, 2019
Theoretical studies on the electronic structures and optical properties of (Cu, C)-codoped rutile TiO2 from GGA+U calculationsRui-Qin Li, Dong-Xiang Li, Dan-Tong Zhou, et al.Journal of Molecular Graphics & Modelling|April 28, 2020
Computational study on mechanisms and kinetics of the atmospheric CFCl2CH2O2 with Cl reactionYunju Zhang, Bing He, Yunxi SunJournal of Molecular Graphics & Modelling|July 30, 2020
Theoretical study on the hydrogen addition reactions to bismaleimide in the ultra-violet radiation cross-linking process of polyethyleneHui Zhang, Chi Deng, Yan Shang, et al.Pageof 408