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 |
|
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