Engelsk personkortGao, Bin
Forsker
Kjemi
Funksjon
Post doktor, Teoretisk kjemi, CTCC
Telefon
776 23107
Epost
Kontor/besøksadresse
FARMASIBYGGET
FARMASILOFTET
Arbeider i CRIStin
- Hua, Weijie; Ai, Yue-Jie; Gao, Bin; Li, Hongbao; Ågren, Hans; Luo, Yi. X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study. Physical Chemistry, Chemical Physics - PCCP 2012; Volum 14 (27). ISSN 1463-9076.s 9666 - 9675.s doi: 10.1039/c2cp40732a.
- Hua, Weijie; Gao, Bin; Luo, Yi. First-Principles Simulation of Soft X-Ray Spectroscopy. Huaxue jinzhan 2012; Volum 24 (6). ISSN 1005-281X.s 964 - 980.
- Gao, Bin; Ruud, Kenneth; Luo, Yi. Plasmon resonances in linear noble-metal chains. Journal of Chemical Physics 2012; Volum 137 (19). ISSN 0021-9606.s doi: 10.1063/1.4766360.
- Qi, Jiayuan; Hua, Weijie; Gao, Bin. Theoretical study of two I-h-symmetry-breaking C-60 isomers and their chlorinated species in core-excited and ground states. Chemical Physics Letters 2012; Volum 539. ISSN 0009-2614.s 222 - 228.s doi: 10.1016/j.cplett.2012.05.015.
- Thorvaldsen, Andreas johan; Gao, Bin; Ruud, Kenneth; Fedorovsky, Maxim; Zuber, Gerard; Hug, Werner. Efficient Calculation of ROA Tensors with Analytical Gradients and Fragmentation. Chirality 2012; Volum 24 (12). ISSN 0899-0042.s 1018 - 1030.s doi: 10.1002/chir.22090.
- Bast, Radovan; Ulf, Ekstrom; Gao, Bin; Helgaker, Trygve; Ruud, Kenneth; Thorvaldsen, Andreas johan. The ab initio calculation of molecular electric, magnetic and geometric properties. Physical Chemistry, Chemical Physics - PCCP 2011; Volum 13 (7). ISSN 1463-9076.s 2627 - 2651.s doi: 10.1039/c0cp01647k.
- Gao, Bin; Thorvaldsen, Andreas johan; Ruud, Kenneth. GEN1INT: A Unified Procedure for the Evaluation of One-Electron Integrals Over Gaussian Basis Functions and Their Geometric Derivatives. International Journal of Quantum Chemistry 2011; Volum 111 (4). ISSN 0020-7608.s 858 - 872.s doi: 10.1002/qua.22886.
- Hua, Weijie; Gao, Bin; Li, Shuhua; Ågren, Hans; Luo, Yi. Refinement of DNA Structures through Near-Edge X-ray Absorption Fine Structure Analysis: Applications on Guanine and Cytosine Nucleobases, Nucleosides, and Nucleotides. Journal of Physical Chemistry B 2010; Volum 114 (41). ISSN 1520-6106.s 13214 - 13222.s doi: 10.1021/jp1034745.
- Hua, Weijie; Gao, Bin; Li, Shuhua; Agren, H; Luo, Yi. X-ray absorption spectra of graphene from first-principles simulations. Physical Review B. Condensed Matter and Materials Physics 2010; Volum 82 (15). ISSN 1098-0121.s doi: 10.1103/PhysRevB.82.155433.
- Gao, Bin; Ruud, Kenneth; Thorvaldsen, Andreas johan. GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives. International Journal of Quantum Chemistry 2010; Volum 111 (4). ISSN 0020-7608.s 858 - 872.s doi: 10.1002/qua.22886.
- Jiang, J; Sun, L; Gao, Bin; Wu, ZY; Lu, Wei; Yang, J.; Luo, Yi. Structure dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters. Journal of Applied Physics 2010; Volum 108 (9). ISSN 0021-8979.s doi: 10.1063/1.3503365.
- Hua, Weijie; Yamane, Hiroyuki; Gao, Bin; Jiang, Jun; Li, Shuhua; Kato, Hiroyuki; Kawai, Maki; Hatsui, Takaki; Luo, Yi; Kosugi, Nobuhiro; Ågren, Hans. Systematic Study of Soft X-ray Spectra of Poly(Dg)center dot Poly(Dc) and Poly(Da)center dot Poly(Dt) DNA Duplexes. Journal of Physical Chemistry B 2010; Volum 114 (20). ISSN 1520-6106.s 7016 - 7021.s doi: 10.1021/jp911199e.
- Jiang, J; Gao, Bin; Han, T-T; Fu, Y. Ab initio study of energy band structures of GaAs nanoclusters. Applied Physics Letters 2009; Volum 94 (9). ISSN 0003-6951.s doi: 10.1063/1.3094914.
- Gao, Bin; Wu, ZiYu; Agren, H; Luo, Y. Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes. Journal of Chemical Physics 2009; Volum 131 (3). ISSN 0021-9606.s doi: 10.1063/1.3181809.
- Gao, Bin; Jiang, Jun; Luo, Yi. Simulation of electronic structure of nanomaterials by central insertion scheme. Frontiers of Physics in China 2009; Volum 4 (3). ISSN 1673-3487.s 307 - 314.s doi: 10.1007/s11467-009-0025-7.
