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Journal of Chemical Theory and Computation|August 25, 2022
First-Principles Nonequilibrium Green's Function Approach to Energy Conversion in Nanoscale OptoelectronicsXiaoyan Wu, Rulin Wang, Hao Zou, et al.Journal of Chemical Theory and Computation|November 20, 2015
Parametrization of the SCC-DFTB Method for HalogensTomáš Kubař, Zoltán Bodrog, Michael Gaus, et al.Journal of Chemical Theory and Computation|December 4, 2015
Theoretical Studies on Optical and Electronic Properties of Propionic-Acid-Terminated Silicon Quantum DotsQ S Li, R Q Zhang, T A Niehaus, et al.The Journal of Chemical Physics|July 8, 2008
Optimal surface functionalization of silicon quantum dotsQ S Li, R Q Zhang, S T Lee, et al.Journal of Chemical Theory and Computation|June 23, 2023
Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of StatesWenbo Sun, Guozheng Fan, Tammo van der Heide, et al.The Journal of Physical Chemistry. B|October 20, 2006
Geometric and excited-state properties of 1,4-bis(benzothiazolylvinyl)benzene interacting with 2,2',2' '-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole] studied by a density-functional tight-binding methodC S Lin, R Q Zhang, C S Lee, et al.The Journal of Chemical Physics|September 1, 2022
Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding methodXiaoyan Wu, Shizheng Wen, Huajing Song, et al.The Journal of Physical Chemistry. B|July 9, 2016
Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational StudiesQiang Cui, Rigoberto Hernandez, Sara E Mason, et al.Advanced Science (Weinheim, Baden-Wurttemberg, Germany)|January 23, 2023
Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN<sub>3</sub> from ab initio Lattice DynamicsZhen Tong, Yatian Zhang, Alessandro Pecchia, et al.Chemical Communications (Cambridge, England)|July 18, 2002
Nanotube composites: novel SiO2 coated carbon nanotubesT Seeger, Th Köhler, Th Frauenheim, et al.Pageof 26