☰

Bin Gao - Publications

Affiliations: 
2008-2011 UiT The Arctic University of Norway 
Tree Info Similar researchers PubMed Report error

34 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Zhang JR, Ma Y, Wang SY, Ding J, Gao B, Kan E, Hua W. Accurate K-edge X-ray photoelectron and absorption spectra of g-CN nanosheets by first-principles simulations and reinterpretations. Physical Chemistry Chemical Physics : Pccp. PMID 31608353 DOI: 10.1039/C9Cp04573B  0.345
2018 Røeggen I, Gao B. Combination of large and small basis sets in electronic structure calculations on large systems. The Journal of Chemical Physics. 148: 134118. PMID 29626857 DOI: 10.1063/1.5018148  0.344
2015 Friese DH, Ringholm M, Gao B, Ruud K. Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets. Journal of Chemical Theory and Computation. 11: 4814-24. PMID 26574270 DOI: 10.1021/Acs.Jctc.5B00646  0.752
2015 Kadek M, Konecny L, Gao B, Repisky M, Ruud K. X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix. Physical Chemistry Chemical Physics : Pccp. 17: 22566-70. PMID 26268195 DOI: 10.1039/C5Cp03712C  0.72
2015 List NH, Beerepoot MT, Olsen JM, Gao B, Ruud K, Jensen HJ, Kongsted J. Molecular quantum mechanical gradients within the polarizable embedding approach--application to the internal vibrational Stark shift of acetophenone. The Journal of Chemical Physics. 142: 034119. PMID 25612701 DOI: 10.1063/1.4905909  0.775
2014 Ringholm M, Jonsson D, Bast R, Gao B, Thorvaldsen AJ, Ekström U, Helgaker T, Ruud K. Analytic cubic and quartic force fields using density-functional theory. The Journal of Chemical Physics. 140: 034103. PMID 25669359 DOI: 10.1063/1.4861003  0.702
2014 Deng Y, Gao B, Deng M, Luo Y. A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives. The Journal of Chemical Physics. 140: 124304. PMID 24697438 DOI: 10.1063/1.4868717  0.381
2014 Gao B, Ringholm M, Bast R, Ruud K, Thorvaldsen AJ, Jaszuński M. Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: the first dipole hyperpolarizability of retinal and related molecules. The Journal of Physical Chemistry. A. 118: 748-56. PMID 24405250 DOI: 10.1021/Jp408103Y  0.733
2014 Røeggen I, Gao B. Perturbed atoms in molecules and solids: The PATMOS model. The Journal of Chemical Physics. 139: 094104. PMID 24028099 DOI: 10.1063/1.4818577  0.365
2014 Gao B, Ruud K, Luo Y. Shape-Dependent Electronic Excitations in Metallic Chains The Journal of Physical Chemistry C. 118: 13059-13069. DOI: 10.1021/Jp5000107  0.568
2012 Gao B, Ruud K, Luo Y. Plasmon resonances in linear noble-metal chains. The Journal of Chemical Physics. 137: 194307. PMID 23181306 DOI: 10.1063/1.4766360  0.552
2012 Thorvaldsen AJ, Gao B, Ruud K, Fedorovsky M, Zuber G, Hug W. Efficient calculation of ROA tensors with analytical gradients and fragmentation. Chirality. 24: 1018-30. PMID 23001724 DOI: 10.1002/Chir.22090  0.792
2012 Hua W, Ai YJ, Gao B, Li H, Ågren H, Luo Y. 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. 14: 9666-75. PMID 22684434 DOI: 10.1039/C2Cp40732A  0.462
2012 Ruud K, Bast R, Gao B, Thorvaldsen AJ, Ekström U, Visscher L. 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. 1504: 639-642. DOI: 10.1063/1.4771776  0.766
2012 Qi J, Hua W, Gao B. Theoretical study of two Ih-symmetry-breaking C60 isomers and their chlorinated species in core-excited and ground states Chemical Physics Letters. 539: 222-228. DOI: 10.1016/J.Cplett.2012.05.015  0.345
2011 Bast R, Ekström U, Gao B, Helgaker T, Ruud K, Thorvaldsen AJ. The ab initio calculation of molecular electric, magnetic and geometric properties. Physical Chemistry Chemical Physics : Pccp. 13: 2627-51. PMID 21180690 DOI: 10.1039/C0Cp01647K  0.764
2011 Hua W, Gao B, Li S, Agren H, Luo Y. Refinement of DNA structures through near-edge X-ray absorption fine structure analysis: applications on guanine and cytosine nucleobases, nucleosides, and nucleotides. The Journal of Physical Chemistry. B. 114: 13214-22. PMID 20873844 DOI: 10.1021/Jp1034745  0.44
2010 Hua W, Yamane H, Gao B, Jiang J, Li S, Kato HS, Kawai M, Hatsui T, Luo Y, Kosugi N, Agren H. Systematic study of soft X-ray spectra of poly(Dg).poly(Dc) and poly(Da).poly(Dt) DNA duplexes. The Journal of Physical Chemistry. B. 114: 7016-21. PMID 20438067 DOI: 10.1021/Jp911199E  0.428
2010 Hua W, Gao B, Li S, Ågren H, Luo Y. X-ray absorption spectra of graphene from first-principles simulations Physical Review B. 82. DOI: 10.1103/Physrevb.82.155433  0.487
2010 Jiang J, Gao B, Hu ZP, Lu W, Wu ZY, Yang JL, Luo Y. Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy Applied Physics Letters. 96: 253110. DOI: 10.1063/1.3455905  0.36
2010 Gao B, Thorvaldsen AJ, Ruud K. GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives International Journal of Quantum Chemistry. 111: 858-872. DOI: 10.1002/Qua.22886  0.736
2009 Gao B, Wu Z, Agren H, Luo Y. Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes. The Journal of Chemical Physics. 131: 034704. PMID 19624218 DOI: 10.1063/1.3181809  0.465
2009 Zhang W, Gao B, Yang J, Wu Z, Carravetta V, Luo Y. Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces. The Journal of Chemical Physics. 130: 054705. PMID 19206987 DOI: 10.1063/1.3072334  0.379
2009 Vall-llosera G, Gao B, Kivimäki A, Coreno M, Álvarez Ruiz J, de Simone M, Ågren H, Rachlew E. Erratum: “The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase” [J. Chem. Phys. 128, 044316 (2008)] The Journal of Chemical Physics. 130: 169902. DOI: 10.1063/1.3108589  0.404
2009 Jiang J, Gao B, Han T, Fu Y. Ab initio study of energy band structures of GaAs nanoclusters Applied Physics Letters. 94: 092110. DOI: 10.1063/1.3094914  0.302
2009 Gao B, Jiang J, Luo Y. Simulation of electronic structure of nanomaterials by central insertion scheme Frontiers of Physics in China. 4: 307-314. DOI: 10.1007/S11467-009-0025-7  0.35
2008 Gao B, Wu Z, Luo Y. A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes. The Journal of Chemical Physics. 128: 234704. PMID 18570516 DOI: 10.1063/1.2943676  0.4
2008 Gao B, Jiang J, Wu Z, Luo Y. Energy gaps, electronic structures, and x-ray spectroscopies of finite semiconductor single-walled carbon nanotubes. The Journal of Chemical Physics. 128: 084707. PMID 18315072 DOI: 10.1063/1.2839294  0.351
2008 Vall-llosera G, Gao B, Kivimäki A, Coreno M, Ruiz JÁ, Simone Md, Ågren H, Rachlew E. The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase. Journal of Chemical Physics. 128: 44316-44316. PMID 18247958 DOI: 10.1063/1.2822985  0.475
2008 Gao B, Liu L, Wang C, Wu Z, Luo Y. Spectral identification of fullerene C82 isomers. The Journal of Chemical Physics. 127: 164314. PMID 17979345 DOI: 10.1063/1.2800028  0.357
2008 Gao B, Jiang J, Liu K, Wu Z, Lu W, Luo Y. An efficient first-principle approach for electronic structures calculations of nanomaterials. Journal of Computational Chemistry. 29: 434-44. PMID 17631651 DOI: 10.1002/Jcc.20799  0.424
2008 Carlegrim E, Gao B, Kanciurzewska A, de Jong MP, Wu Z, Luo Y, Fahlman M. Near-edge x-ray absorption studies of Na-doped tetracyanoethylene films: A model system for theV(TCNE)xroom-temperature molecular magnet Physical Review B. 77. DOI: 10.1103/Physrevb.77.054420  0.33
2008 Vall-llosera G, Gao B, Kivimäki A, Coreno M, Álvarez Ruiz J, de Simone M, Ågren H, Rachlew E. Publisher’s Note: “The C1s and N1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase” [J. Chem. Phys. 128, 044316 (2008)] The Journal of Chemical Physics. 128: 139901. DOI: 10.1063/1.2898871  0.409
2006 Gao B, Zhong J, Song L, Wu Z, Xie S, Qian H, Dong Y, Luo Y. Studies of bromine modified single-walled carbon nanotubes using photoelectron spectroscopy and density-functional theory Radiation Physics and Chemistry. 75: 1939-1942. DOI: 10.1016/J.Radphyschem.2005.07.064  0.362
Show low-probability matches.