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Journal of Molecular Modeling|April 1, 2026
Kinetic and mechanistic study of H radical capture reaction in inhibition chemistry of CF3CF2N = CFCF3Huiting Bian, Jiantao Li, Yongjin Wang, et al.Journal of Molecular Modeling|March 28, 2026
Free energy calculations in molecular modeling: from classical methods to machine learningApoorva PurohitJournal of Molecular Modeling|April 1, 2026
A DFT study on the application of fucoidan-vitamin E succinate micelle model for loading coenzyme Q10Siyu Zhang, Mingdi Chen, Mengke Xie, et al.Journal of Molecular Modeling|March 25, 2026
Synthetic advances, pharmacological prospects, and molecular insights of spirooxindoles: a comprehensive reviewAbdulbasit Hakim Khdr, Zina Sartip Khalid, Rawa Kamaran Fattah, et al.Journal of Molecular Modeling|April 1, 2026
Phelligridin A as a promising antioxidant agent: a theoretical study using DFTHoang Thi Tue Trang, Duc Manh Vu, Nguyen Xuan Ha, et al.Journal of Molecular Modeling|March 25, 2026
Atomistic growth mechanisms of Ni55Ti45 thin films on stepped Ni substrates: A molecular dynamics studyAnh-Vu Pham, Trong-Linh Nguyen, Van-Ha Nguyen, et al.Journal of Molecular Modeling|March 30, 2026
Effect of carboxymethyl substitution position on urea interaction with carboxymethyl chitosan: a density functional theory studyParsaoran Siahaan, Putri D W Karimah, Muhammad B Abid, et al.Journal of Molecular Modeling|April 13, 2026
Structural evolution and superconductivity of arsenic under high pressureLan-Xi Luo, Wen-Guang Li, Zheng-Tang Liu, et al.Journal of Molecular Modeling|May 6, 2026
Layer resolved H-bond cooperativity in cluster model of boric acid: a combined IR, Raman, NCI, and QTAIM studyFerhat Kathu Noor, Mohamed Naseer Ali Mohamed, Gopalakrishnan Neelamegan, et al.Journal of Molecular Modeling|April 28, 2026
Half-metallic ferromagnetics with high curie temperatures and magnetic properties for use in spintronics and optoelectronic technologies: Li2CrVSi2 and Li2CrVGe2 double half heusler alloysMeryem Yurt, Evren Görkem ÖzdemirPageof 696