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Journal of Molecular Modeling|May 13, 2014
Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretationsDavood Nori-Shargh, Seiedeh Negar Mousavi, Hakan KayiJournal of Molecular Modeling|September 30, 2016
In vitro and in silico characterization of angiogenic inhibitors from Sophora interruptaPardhasaradhi Mathi, Ganesh Kumar Veeramachaneni, K Kranthi Raj, et al.Journal of Molecular Modeling|September 30, 2016
Optoelectronic properties of naphtho[2, 1-b:6, 5-b']difuran derivatives for photovoltaic application: a computational studyAijaz Rasool Chaudhry, R Ahmed, Ahmad Irfan, et al.Journal of Molecular Modeling|April 6, 2017
Combined UMC- DFT prediction of electron-hole coupling in unit cells of pentacene crystalsLuciano Almeida Leal, Rafael Timóteo de Souza Júnior, Antonio Luciano de Almeida Fonseca, et al.Journal of Molecular Modeling|March 3, 2017
Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domainGeoffrey M Gray, Ning Ma, Carl E Wagner, et al.Journal of Molecular Modeling|April 5, 2017
Investigation of the self-assembly of CS and PCL copolymers with different molecular weights in water solution by coarse-grained molecular dynamics simulationChun-Yi Chang, Shin-Pon Ju, Li-Fang Wang, et al.Journal of Molecular Modeling|November 19, 2018
Probing the mechanism of SIRT1 activation by a 1,4-dihydropyridineDebashri Manna, Rajabrata Bhuyan, Rita GhoshJournal of Molecular Modeling|October 26, 2018
Binding of calcium cations with three different types of oxygen-based functional groups of superplasticizers studied by atomistic simulationsHongxia Zhao, Yong Yang, Yanwei Wang, et al.Journal of Molecular Modeling|April 15, 2017
The dependence on ammonia pretreatment of N-O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics studyE Broclawik, K Góra-Marek, M Radoń, et al.Journal of Molecular Modeling|March 27, 2019
Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additivesPhilipp Ectors, Dirk ZahnPageof 695