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Journal of Molecular Graphics & Modelling|May 14, 2026
Advance sensing of high energy explosive: A DFT-Based study of C5N framework performanceRahul Tiwari, Mamta Gautam, Shweta Sharma, et al.Journal of Molecular Graphics & Modelling|May 13, 2026
Integrating molecular representations for machine learning-based virtual screening of Glutaminyl Cyclase inhibitorsHoang Manh Ha, Hoang Trung Tung, Nguyen Viet Anh, et al.Journal of Molecular Graphics & Modelling|February 22, 2026
Design of new thiophene-based hole transport materials for high-efficiency perovskite solar cells: A DFT study and Monte Carlo simulationsMohamed Adadi, Khalid Said, Rahma El Mouhi, et al.Journal of Molecular Graphics & Modelling|March 13, 2026
Computational insights into the corrosion inhibition mechanism of daidzein on Al(AA7075) alloy in NaCl solution: A DFT and molecular dynamics studyAjike Eziyi Emea, Lebe A Nnanna, Chijioke I Oriaku, et al.Journal of Molecular Graphics & Modelling|March 14, 2026
Computational study of optoelectronic properties of Cu2-xAgxZnSnSe4 (x=0, 0.5, 1, 1.5, 2) compoundsR Madhavan, R Aram Senthil Srinivasan, R Meenakshi, et al.Journal of Molecular Graphics & Modelling|February 20, 2026
Theoretical insights into the application of petal Graphyne monolayer as a promising sensor for propylene oxideQamar Abuhassan, Kamel A Saleh, O S Waleed, et al.Journal of Molecular Graphics & Modelling|March 17, 2026
Modeling the structural, magnetic, electronic, optical and mechanical performance in Ca3XH8 (X= Cr, Mn and Fe) hydrides for hydrogen storage applicationBilal Ahmed, Muhammad Bilal Tahir, Amna Parveen, et al.Journal of Molecular Graphics & Modelling|March 16, 2026
Mutation-driven adaptation of ACE2-RBD binding revealed by integrative molecular dynamics analysisLinh Truong Hoai, Baso Ilham, Thanakorn Sompornpisut, et al.Journal of Molecular Graphics & Modelling|March 4, 2026
FTIR and DFT studies on the hydrogen bond interactions in liquid formamide and its solutions with QuinolineK Ramya, R Shanmugam, P Mounica, et al.Journal of Molecular Graphics & Modelling|March 26, 2013
Theoretical study on the degradation of ADP-ribose polymer catalyzed by poly(ADP-ribose) glycohydrolaseQianqian Hou, Xin Hu, Xiang Sheng, et al.Pageof 401