No picture, placeholder image
No picture, placeholder image
Department of Chemistry bin.gao@uit.no +4777623102 Tromsø REALF C 322

Bin Gao


Researcher, Theoretical and Computational Chemistry, Hylleraas Centre for Quantum Molecular Sciences


  • Bin Gao :
    General recurrence-relation generation scheme for molecular integral evaluation
    Journal of Computational Chemistry 2020 ARKIV / DOI
  • Jun-Rong Zhang, Yong Ma, Sheng-Yu Wang, Junfei Ding, Bin Gao, Erjun Kan et al.:
    Accurate K-edge X-ray photoelectron and absorption spectra of g-C3N4 nanosheets by first-principles simulations and reinterpretations
    Physical Chemistry, Chemical Physics - PCCP 2019 DOI
  • Inge Arvid Røeggen, Bin Gao :
    Combination of large and small basis sets in electronic structure calculations on large systems
    Journal of Chemical Physics 2018 ARKIV / DOI
  • Marius Kadek, Lukas Konecny, Bin Gao, Michal Repisky, Kenneth Ruud :
    X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
    Physical Chemistry, Chemical Physics - PCCP 2015 FULLTEKST / ARKIV / DOI
  • Nanna Holmgaard List, Maarten Beerepoot, Jógvan Magnus Haugaard Olsen, Bin Gao, Kenneth Ruud, Hans Jørgen Aagaard Jensen :
    Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone
    Journal of Chemical Physics 2015 ARKIV / DOI
  • Daniel Henrik Friese, Magnus Ringholm, Bin Gao, Kenneth Ruud :
    Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets
    Journal of Chemical Theory and Computation 2015 ARKIV / DOI
  • Magnus Ringholm, Dan Johan Jonsson, Radovan Bast, Bin Gao, Andreas johan Thorvaldsen, Ulf Ekstrøm et al.:
    Analytic cubic and quartic force fields using density-functional theory
    Journal of Chemical Physics 2014 ARKIV / DOI
  • Bin Gao, Magnus Ringholm, Radovan Bast, Kenneth Ruud, Andreas johan Thorvaldsen, Michał Jaszuński :
    Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: The first dipole hyperpolarizability of retinal and related molecules
    Journal of Physical Chemistry A 2014 ARKIV / DOI
  • Bin Gao, Kenneth Ruud, Yi Luo :
    Shape-dependent electronic excitations in metallic chains
    Journal of Physical Chemistry C 2014 ARKIV / DOI
  • Yunfeng Deng, Bin Gao, Mingsen Deng, Yi Luo :
    A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives
    Journal of Chemical Physics 2014 ARKIV / DOI
  • Inge Arvid Røeggen, Bin Gao :
    Perturbed atoms in molecules and solids: The PATMOS model
    Journal of Chemical Physics 2013 DOI
  • Weijie Hua, Yue-Jie Ai, Bin Gao, Hongbao Li, Hans Ågren, Yi Luo :
    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 DOI
  • Weijie Hua, Bin Gao, Yi Luo :
    First-Principles Simulation of Soft X-Ray Spectroscopy
    Huaxue jinzhan 2012
  • Kenneth Ruud, Radovan Bast, Bin Gao, Andreas johan Thorvaldsen, Ulf Egil Ekström, Lucas Visscher :
    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 DOI
  • Jiayuan Qi, Weijie Hua, Bin Gao :
    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 DOI
  • Andreas johan Thorvaldsen, Bin Gao, Kenneth Ruud, Maxim Fedorovsky, Gerard Zuber, Werner Hug :
    Efficient Calculation of ROA Tensors with Analytical Gradients and Fragmentation
    Chirality 2012 DOI
  • Bin Gao, Kenneth Ruud, Yi Luo :
    Plasmon resonances in linear noble-metal chains
    Journal of Chemical Physics 2012 DOI
  • Radovan Bast, Ekstrom Ulf, Bin Gao, Trygve Helgaker, Kenneth Ruud, Andreas johan Thorvaldsen :
    The ab initio calculation of molecular electric, magnetic and geometric properties
    Physical Chemistry, Chemical Physics - PCCP 2011 DOI
  • Bin Gao, Andreas johan Thorvaldsen, Kenneth Ruud :
    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 DOI
  • Weijie Hua, Hiroyuki Yamane, Bin Gao, Jun Jiang, Shuhua Li, Hiroyuki Kato et al.:
    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 DOI
  • Weijie Hua, Bin Gao, Shuhua Li, Hans Ågren, Yi Luo :
    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 DOI
  • J Jiang, L Sun, Bin Gao, ZY Wu, Wei Lu, J. Yang et al.:
    Structure dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters
    Journal of Applied Physics 2010 DOI
  • Bin Gao, Kenneth Ruud, Andreas johan Thorvaldsen :
    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 DOI
  • Weijie Hua, Bin Gao, Shuhua Li, H Agren, Yi Luo :
    X-ray absorption spectra of graphene from first-principles simulations
    Physical Review B. Condensed Matter and Materials Physics 2010 DOI
  • J Jiang, Bin Gao, T-T Han, Y Fu :
    Ab initio study of energy band structures of GaAs nanoclusters
    Applied Physics Letters 2009 DOI
  • Bin Gao, ZiYu Wu, H Agren, Y Luo :
    Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes
    Journal of Chemical Physics 2009 DOI
  • Bin Gao, Jun Jiang, Yi Luo :
    Simulation of electronic structure of nanomaterials by central insertion scheme
    Frontiers of Physics in China 2009 DOI
  • Kenneth Ruud, Magnus Ringholm, Radovan Bast, Daniel Henrik Friese, Bin Gao, Dan Johan Jonsson :
    OpenRSP Version v.1.0.0
    2020 DATA
  • Kenneth Ruud, Magnus Ringholm, Radovan Bast, Daniel Henrik Friese, Bin Gao, Dan Johan Jonsson et al.:
    OpenRSP Version v.1.0.0-alpha
    2018 DATA
  • Magnus Ringholm, Radovan Bast, Daniel Henrik Friese, Bin Gao, Dan Johan Jonsson, Kenneth Ruud et al.:
    Analytic high-order properties with OpenRSP
    2016
  • Magnus Ringholm, Radovan Bast, Bin Gao, Dan Johan Jonsson, Andreas johan Thorvaldsen, Kenneth Ruud :
    The recursive open-ended response code OpenRSP
    2014
  • Magnus Ringholm, Radovan Bast, Bin Gao, Dan Johan Jonsson, Andreas johan Thorvaldsen, Kenneth Ruud :
    A general, recursive open-ended response code: High-order SCF level properties
    2013

  • The 50 latest publications is shown on this page. See all publications in Cristin here →


    Research interests

    • Response theory.
    • Real-time domain method for molecular properties.
    • Fragment-based methods for large-scale molecules.



    REALF C 322

    Click for bigger map