Arbeider i CRIStin


  • Røeggen, Inge Arvid; Gao, Bin. Combination of large and small basis sets in electronic structure calculations on large systems. Journal of Chemical Physics 2018; Volum 148 (13). ISSN 0021-9606.s doi: 10.1063/1.5018148.

  • List, Nanna Holmgaard; Beerepoot, Maarten; Olsen, Jógvan Magnus Haugaard; Gao, Bin; Ruud, Kenneth; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob. Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone. Journal of Chemical Physics 2015; Volum 142 (3). ISSN 0021-9606.s 034119 - .s doi: 10.1063/1.4905909.

  • Friese, Daniel Henrik; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth. Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets. Journal of Chemical Theory and Computation 2015; Volum 11 (10). ISSN 1549-9618.s 4814 - 4824.s doi: 10.1021/acs.jctc.5b00646.

  • Kadek, Marius; Konecny, Lukas; Gao, Bin; Repisky, Michal; Ruud, Kenneth. X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix. (fulltekst) Physical Chemistry, Chemical Physics - PCCP 2015; Volum 17 (35). ISSN 1463-9076.s 22566 - 22570.s doi: 10.1039/c5cp03712c.

  • Ringholm, Magnus; Jonsson, Dan Johan; Bast, Radovan; Gao, Bin; Thorvaldsen, Andreas johan; Ekstrøm, Ulf; Helgaker, Trygve; Ruud, Kenneth. Analytic cubic and quartic force fields using density-functional theory. Journal of Chemical Physics 2014; Volum 140 (3). ISSN 0021-9606.s doi: 10.1063/1.4861003.

  • Gao, Bin; Ringholm, Magnus; Bast, Radovan; Ruud, Kenneth; Thorvaldsen, Andreas johan; Jaszuński, Michał. Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: The first dipole hyperpolarizability of retinal and related molecules. Journal of Physical Chemistry A 2014; Volum 118 (4). ISSN 1089-5639.s 748 - 756.s doi: 10.1021/jp408103y.

  • Deng, Yunfeng; Gao, Bin; Deng, Mingsen; Luo, Yi. A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives. Journal of Chemical Physics 2014; Volum 140 (12:124304). ISSN 0021-9606.s doi: 10.1063/1.4868717.

  • Gao, Bin; Ruud, Kenneth; Luo, Yi. Shape-dependent electronic excitations in metallic chains. Journal of Physical Chemistry C 2014; Volum 118 (24). ISSN 1932-7447.s 13059 - 13069.s doi: 10.1021/jp5000107.

  • Røeggen, Inge Arvid; Gao, Bin. Perturbed atoms in molecules and solids: The PATMOS model. Journal of Chemical Physics 2013; Volum 139 (9). ISSN 0021-9606.s doi: 10.1063/1.4818577.

  • 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.

  • Ruud, Kenneth; Bast, Radovan; Gao, Bin; Thorvaldsen, Andreas johan; Ekström, Ulf Egil; Visscher, Lucas. A General Toolbox for the Calculation of Higher-Order Molecular Properties Using SCF Wave Functions at the One-, Two- and Four-Component Levels of Theory. AIP Conference Proceedings 2012; Volum 1504. ISSN 0094-243X.s 639 - 642.s doi: 10.1063/1.4771776.

  • 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.

  • 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.

  • 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.

  • 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.

  • 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.

  • 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.

  • 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.

  • 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.

  • 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.

  • Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin; Jonsson, Dan Johan; Ruud, Kenneth; Thorvaldsen, Andreas johan; Cornaton, Yann; Louant, Orian; Reine, Simen Sommerfelt. Analytic high-order properties with OpenRSP. COST MOLIM WG3 Meeting 2016 2016-03-21 - 2016-03-22 2016.

  • Ringholm, Magnus; Bast, Radovan; Gao, Bin; Jonsson, Dan Johan; Thorvaldsen, Andreas johan; Ruud, Kenneth. The recursive open-ended response code OpenRSP. STC 2014 2014-09-14 - 2014-09-18 2014.

  • Ringholm, Magnus; Bast, Radovan; Gao, Bin; Jonsson, Dan Johan; Thorvaldsen, Andreas johan; Ruud, Kenneth. A general, recursive open-ended response code: High-order SCF level properties. VALCA 2013 2013-06-09 - 2013-06-12 2013.

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