Browsing by Author Nishimura, Yoshifumi

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Issue DateTitleAuthor(s)
1-Jan-2016Automatized Parameterization of DFTB Using Particle Swarm OptimizationChou, Chien-Pin; Nishimura, Yoshifumi; Fan, Chin-Chai; Mazur, Grzegorz; Irle, Stephan; Witek, Henryk A.; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
Jan-2016Automatized Parameterization of DFTB Using Particle Swarm OptimizationChou, Chien-Pin; Nishimura, Yoshifumi; Fan, Chin-Chai; Mazur, Grzegorz; Irle, Stephan; Witek, Henryk A.; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
1-Jan-2016Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center IntegralsWitek, Henryk A.; Chou, Chien-Pin; Mazur, Grzegorz; Nishimura, Yoshifumi; Irle, Stephan; Aradi, Balint; Frauenheim, Thomas; Morokuma, Keiji; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
Jan-2016Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center IntegralsWitek, Henryk A.; Chou, Chien-Pin; Mazur, Grzegorz; Nishimura, Yoshifumi; Irle, Stephan; Aradi, Balint; Frauenheim, Thomas; Morokuma, Keiji; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
7-Sep-2014Critical interpretation of CH- and OH- stretching regions for infrared spectra of methanol clusters (CH3OH)(n) (n=2-5) using self-consistent-charge density functional tight-binding molecular dynamics simulationsNishimura, Yoshifumi; Lee, Yuan-Pern; Irle, Stephan; Witek, Henryk A.; 交大名義發表; 應用化學系; 應用化學系分子科學碩博班; National Chiao Tung University; Department of Applied Chemistry; Institute of Molecular science
1-Jun-2011Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon NanotubesKazachkin, Dmitry V.; Nishimura, Yoshifumi; Witek, Henryk A.; Irle, Stephan; Borguet, Eric; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
28-Jul-2016Infrared absorption spectrum of the simplest deuterated Criegee intermediate CD2OOHuang, Yu-Hsuan; Nishimura, Yoshifumi; Witek, Henryk A.; Lee, Yuan-Pern; 應用化學系; Department of Applied Chemistry
1-May-2015Infrared identification of the Criegee intermediates syn- and anti-CH3CHOO, and their distinct conformation-dependent reactivityLin, Hui-Yu; Huang, Yu-Hsuan; Wang, Xiaohong; Bowman, Joel M.; Nishimura, Yoshifumi; Witek, Henryk A.; Lee, Yuan-Pern; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
6-Oct-2014Mechanism of Back Electron Transfer in an Intermolecular Photoinduced Electron Transfer Reaction: Solvent as a Charge MediatorNarra, Sudhakar; Nishimura, Yoshifumi; Witek, Henryk A.; Shigeto, Shinsuke; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
30-May-2014Theoretical study of cellobiose hydrolysis to glucose in ionic liquidsNishimura, Yoshifumi; Yokogawa, Daisuke; Irle, Stephan; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science