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Journal of Molecular Modeling|January 31, 2021
DFT study of structural and electronic properties of 1,4-diarylcyclopenta[d] pyridazines and oxazines for non-linear optical applicationsSteven Wild, Nathan TiceJournal of Molecular Modeling|January 18, 2021
Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacingMeichen Wang, Yanlei Wang, Minjie Li, et al.Journal of Molecular Modeling|January 15, 2021
Ag (111) surface for ambient electrolysis of nitrogen to ammoniaJin-Rong Huo, Jia Wang, Hou-Yong Yang, et al.Journal of Molecular Modeling|January 15, 2021
819 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approachNelson H Morgon, Aguinaldo R de SouzaJournal of Molecular Modeling|September 14, 2019
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energyTeobald Kupka, Aneta Buczek, Małgorzata A Broda, et al.Journal of Molecular Modeling|September 16, 2019
Theoretical determination of the effects of various linkages between trinitrobenzenes on energetic properties and sensitivityAyushi Nirwan, Alka Devi, Vikas D GhuleJournal of Molecular Modeling|February 2, 2021
Carbon and germanium nanocages as anode electrodes in sodium-ion and potassium-ion batteriesJianfeng Wang, Weihua Li, Lina MaJournal of Molecular Modeling|September 12, 2019
Systematic study on the structures and properties of (Ag2S)n (n = 1-8) clustersChongfu Song, Zhimei TianJournal of Molecular Modeling|February 9, 2021
Charge transport in polythiophene molecular device: DFT analysisAnkit Sirohi, Boddepalli SanthiBhushan, Anurag SrivastavaJournal of Molecular Modeling|January 21, 2021
A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugsRahim Ghadari, Sevda Ghanbari, Yousef MohammadzadehPageof 695