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Journal of Molecular Graphics & Modelling|July 14, 2020
Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles studySaira Sajjad, Akhtar Ali, Tariq Mahmood, et al.Journal of Molecular Graphics & Modelling|July 19, 2020
Rational design of BODIPY-carbazole analogues in the context of D-π-A approach for facile charge transport: A DFT/TD-DFT studyShahnaz Ahmed, Dhruba Jyoti KalitaJournal of Molecular Graphics & Modelling|May 7, 2023
Lithium and phosphorus-functionalized graphitic carbon nitride monolayer for efficient hydrogen storage: A DFT studyDeepak Kumar Gorai, Tarun Kumar KunduJournal of Molecular Graphics & Modelling|May 11, 2023
Parameterization and validation of a new AMBER force field for an oxovanadium (IV) complex with therapeutic potential implications in Alzheimer's diseaseCamila A Tavares, Taináh M R Santos, Elaine F F da Cunha, et al.Journal of Molecular Graphics & Modelling|May 22, 2023
Preventing the amyloid-beta peptides accumulation on the cell membrane by applying GHz electric fields: A molecular dynamic simulationN Salehi, A Lohrasebi, A K BordbarJournal of Molecular Graphics & Modelling|May 23, 2023
Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materialsShanza Hameed, Muhammad Waqas, Saba Zahid, et al.Journal of Molecular Graphics & Modelling|May 24, 2023
Hopping transport in triphenylamine and indoline based semiconductors in the context of dye sensitized solar cells: A DFT StudyRinki Deka, Smiti Rani Bora, Dhruba Jyoti KalitaJournal of Molecular Graphics & Modelling|August 28, 2025
Comprehensive computational modeling and interactions mechanisms of GIPR homodimerizationZichong Huang, Limin Du, Xulei Fu, et al.Journal of Molecular Graphics & Modelling|July 18, 2015
Removal of a hazardous heavy metal from aqueous solution using functionalized graphene and boron nitride nanosheets: Insights from simulationsJafar Azamat, Batoul Shirforush Sattary, Alireza Khataee, et al.Journal of Molecular Graphics & Modelling|July 20, 2015
Encoding of Fundamental Chemical Entities of Organic Reactivity Interest using chemical ontology and XMLVijayasarathi Durairaj, Sankar PunnaivanamPageof 400