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顯示 1 到 16 筆資料，總共 16 筆
公開日期標題作者
一月-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
1-一月-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
一月-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
1-一月-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
19-八月-2007COMP 105-Prediction of Raman spectra in novel polyyne@SWNT peapods using dispersion-augmented density-functional-tight-bindingIrle, Stephan; Witek, Henryk A.; Shinohara, Hisanori; 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
5-八月-2009Comparison of Geometric, Electronic, and Vibrational Properties for All Pentagon/Hexagon-Bearing Isomers of Fullerenes C(38), C(40), and C(42)Malolepsza, Edyta; Lee, Yuan-Pern; Witek, Henryk A.; Irle, Stephan; Lin, Chun-Fu; Hsieh, Horng-Ming; 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
5-八月-2009Comparison of Geometric, Electronic, and Vibrational Properties for All Pentagon/Hexagon-Bearing Isomers of Fullerenes C-38, C-40, and C-42Malolepsza, Edyta; Lee, Yuan-Pern; Witek, Henryk A.; Irle, Stephan; Lin, Chun-Fu; Hsieh, Horng-Ming; 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
26-七月-2007Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C-20-C-36Malolepsza, Edyta; Witek, Henryk A.; 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
1-八月-2010Convergence in the Evolution of Nanodiamond Raman Spectra with Particle Size: A Theoretical InvestigationLi, Wunfan; 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
7-九月-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
四月-2016Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvatureWitek, Henryk A.; 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
1-六月-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
7-十二月-2006Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C-28, C-60, and C-70Witek, Henryk A.; Irle, Stephan; Zheng, Guishan; de Jong, Wibe A.; 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
2013Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectraPage, Alister J.; Chou, Chien-Pin; Pham, Buu Q.; Witek, Henryk A.; Irle, Stephan; 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
30-五月-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
1-十月-2018When finite becomes infinite: convergence properties of vibrational spectra of oligomer chainsChou, Chien-Pin; Witek, Henryk; Irle, Stephan; 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
顯示 1 到 16 筆資料，總共 16 筆