| Accurate K-edge X-ray photoelectron and absorption spectra of gC 3 N 4 nanosheets by first-principles simulations and reinterpretations JR Zhang, Y Ma, SY Wang, J Ding, B Gao, E Kan, W Hua Physical Chemistry Chemical Physics 21 (41), 22819-22830, 2019 | 127 | 2019 |
| X-ray absorption spectra of graphene from first-principles simulations W Hua, B Gao, S Li, H Ågren, Y Luo Physical Review B—Condensed Matter and Materials Physics 82 (15), 155433, 2010 | 117 | 2010 |
| Bio–nano interaction of proteins adsorbed on single-walled carbon nanotubes J Zhong, L Song, J Meng, B Gao, W Chu, H Xu, Y Luo, J Guo, A Marcelli, ... Carbon 47 (4), 967-973, 2009 | 99 | 2009 |
| X-ray absorption resonances near L 2, 3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix M Kadek, L Konecny, B Gao, M Repisky, K Ruud Physical Chemistry Chemical Physics 17 (35), 22566-22570, 2015 | 81 | 2015 |
| The ab initio calculation of molecular electric, magnetic and geometric properties R Bast, U Ekström, B Gao, T Helgaker, K Ruud, AJ Thorvaldsen Physical Chemistry Chemical Physics 13 (7), 2627-2651, 2011 | 79 | 2011 |
| The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase G Vall-llosera, B Gao, A Kivimäki, M Coreno, J Álvarez Ruiz, M de Simone, ... The Journal of chemical physics 128 (4), 2008 | 75 | 2008 |
| Analytic cubic and quartic force fields using density-functional theory M Ringholm, D Jonsson, R Bast, B Gao, AJ Thorvaldsen, U Ekström, ... The Journal of Chemical Physics 140 (3), 2014 | 57 | 2014 |
| GEN1INT: A unified procedure for the evaluation of one‐electron integrals over Gaussian basis functions and their geometric derivatives B Gao, AJ Thorvaldsen, K Ruud International Journal of Quantum Chemistry 111 (4), 858-872, 2011 | 56 | 2011 |
| Plasmon resonances in linear noble-metal chains B Gao, K Ruud, Y Luo The Journal of Chemical Physics 137 (19), 2012 | 43 | 2012 |
| Refinement of DNA structures through Near-Edge X-ray Absorption Fine Structure analysis: applications on guanine and cytosine nucleobases, nucleosides, and nucleotides W Hua, B Gao, S Li, H Ågren, Y Luo The Journal of Physical Chemistry B 114 (41), 13214-13222, 2010 | 37 | 2010 |
| Systematic Study of Soft X-ray Spectra of Poly (Dg)· Poly (Dc) and Poly (Da)· Poly (Dt) DNA Duplexes W Hua, H Yamane, B Gao, J Jiang, S Li, HS Kato, M Kawai, T Hatsui, ... The Journal of Physical Chemistry B 114 (20), 7016-7021, 2010 | 36 | 2010 |
| Spectral identification of fullerene C82 isomers B Gao, L Liu, CR Wang, ZY Wu, Y Luo The Journal of chemical physics 127 (16), 2007 | 34 | 2007 |
| Structure dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters J Jiang, L Sun, B Gao, Z Wu, W Lu, J Yang, Y Luo Journal of Applied Physics 108 (9), 2010 | 33 | 2010 |
| Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes B Gao, ZY Wu, H Ågren, Y Luo The Journal of chemical physics 131 (3), 2009 | 32 | 2009 |
| X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study W Hua, YJ Ai, B Gao, H Li, H Ågren, Y Luo Physical Chemistry Chemical Physics 14 (27), 9666-9675, 2012 | 28 | 2012 |
| Theoretical XANES spectra for C76 isomers Z Ting, G Bin, L Lei, Y Qing, C Wang-Sheng, W Zi-Yu Chinese Physics C 33 (11), 954, 2009 | 28 | 2009 |
| Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone NH List, MTP Beerepoot, JMH Olsen, B Gao, K Ruud, HJA Jensen, ... The Journal of Chemical Physics 142 (3), 2015 | 26 | 2015 |
| Theoretical study of two Ih-symmetry-breaking C60 isomers and their chlorinated species in core-excited and ground states J Qi, W Hua, B Gao Chemical Physics Letters 539, 222-228, 2012 | 26 | 2012 |
| An efficient first‐principle approach for electronic structures calculations of nanomaterials B Gao, J Jiang, K Liu, Z Wu, W Lu, Y Luo Journal of Computational Chemistry 29 (3), 434-444, 2008 | 23 | 2008 |
| Ab initio study of energy band structures of GaAs nanoclusters J Jiang, B Gao, TT Han, Y Fu Applied physics letters 94 (9), 2009 | 22 | 2009 |
