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Journal of Molecular Modeling|October 17, 2016
Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental dataHoumam Belaidi, Salah Belaidi, Claudine Katan, et al.Journal of Molecular Modeling|May 10, 2014
Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysisM A Hervé du Penhoat, P López-Tarifa, K K Ghose, et al.Journal of Molecular Modeling|November 20, 2012
B30H8, B39H9(2-), B42H10, B48H10, and B72H12: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbonsHui Bai, Qiang Chen, Ya-Fan Zhao, et al.Journal of Molecular Modeling|September 12, 2014
Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reductionB Pascucci, G S Otero, P G Belelli, et al.Journal of Molecular Modeling|September 16, 2014
Application of 4D-QSAR studies to a series of benzothiophene analogsGiovana Baptista Caldas, Teodorico C Ramalho, Elaine F F da CunhaJournal of Molecular Modeling|September 16, 2014
Combined docking, molecular dynamics simulations and spectroscopic studies for the rational design of a dipeptide ligand for affinity chromatography separation of human serum albuminElham Aghaee, Jahan B Ghasemi, Firouzeh Manouchehri, et al.Journal of Molecular Modeling|October 8, 2014
Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clustersShuang Zhao, XinZhe Tian, JunNa Liu, et al.Journal of Molecular Modeling|September 8, 2014
Substituent effects on cooperativity of pnicogen bondsMehdi D Esrafili, Mojhgan Ghanbari, Fariba Mohammadian-SabetJournal of Molecular Modeling|September 10, 2014
Core-dependent and ligand-dependent relativistic corrections to the nuclear magnetic shieldings in MH4-n Y n (n = 0-4; M = Si, Ge, Sn, and Y = H, F, Cl, Br, I) model compoundsAlejandro F Maldonado, Gustavo A Aucar, Juan I MeloJournal of Molecular Modeling|October 17, 2014
The structures and stability of silylenoids RBrSiLi2 (R=CH3, C(SiH3)3)Yuhua Qi, Chongjuan Xu, Bing Geng, et al.Pageof 699