| A Large Protonated Water Cluster H+(H2O)27 in a 3D Metal−Organic Framework M Wei, C He, W Hua, C Duan, S Li, Q Meng Journal of the American Chemical Society 128 (41), 13318-13319, 2006 | 238 | 2006 |
| Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach W Hua, T Fang, W Li, JG Yu, S Li The Journal of Physical Chemistry A 112 (43), 10864-10872, 2008 | 130 | 2008 |
| An efficient implementation of the generalized energy-based fragmentation approach for general large molecules S Hua, W Hua, S Li The Journal of Physical Chemistry A 114 (31), 8126-8134, 2010 | 95 | 2010 |
| X-ray absorption spectra of graphene from first-principles simulations W Hua, B Gao, S Li, H Ågren, Y Luo Physical Review B 82 (15), 155433, 2010 | 94 | 2010 |
| Estimation on the individual hydrogen-bond strength in molecules with multiple hydrogen bonds H Dong, W Hua, S Li The Journal of Physical Chemistry A 111 (15), 2941-2945, 2007 | 67 | 2007 |
| Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene G Fronzoni, O Baseggio, M Stener, W Hua, G Tian, Y Luo, B Apicella, ... The Journal of Chemical Physics 141 (4), 044313, 2014 | 48 | 2014 |
| Thermally Activated Delayed Fluorescence in an Organic Cocrystal: Narrowing the Singlet–Triplet Energy Gap via Charge Transfer L Sun, W Hua, Y Liu, G Tian, M Chen, M Chen, F Yang, S Wang, X Zhang, ... Angewandte Chemie International Edition 58 (33), 11311-11316, 2019 | 47 | 2019 |
| 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 | 43 | 2019 |
| Low-lying structures and stabilities of large water clusters: Investigation based on the combination of the amoeba potential and generalized energy-based fragmentation approach Z Yang, S Hua, W Hua, S Li The Journal of Physical Chemistry A 114 (34), 9253-9261, 2010 | 43 | 2010 |
| Tetranuclear manganese (III) clusters containing both carboxylate and phosphonate bridging ligands YS Ma, HC Yao, WJ Hua, SH Li, YZ Li, LM Zheng Inorganica chimica acta 360 (5), 1645-1650, 2007 | 43 | 2007 |
| Strain effect on the orientation-dependent harmonic spectrum of monolayer aluminum nitride ZW Wang, SC Jiang, GL Yuan, T Wu, C Li, C Qian, C Jin, C Yu, WJ Hua, ... Science China Physics, Mechanics & Astronomy 63 (5), 257311, 2020 | 37 | 2020 |
| 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 | 33 | 2010 |
| Monitoring conical intersections in the ring opening of furan by attosecond stimulated X-ray Raman spectroscopy W Hua, S Oesterling, JD Biggs, Y Zhang, H Ando, R de Vivie-Riedle, ... Structural Dynamics 3 (2), 023601, 2016 | 32 | 2016 |
| Multidimensional resonant nonlinear spectroscopy with coherent broadband x-ray pulses K Bennett, Y Zhang, M Kowalewski, W Hua, S Mukamel Physica Scripta 2016 (T169), 014002, 2016 | 30 | 2016 |
| Nonlinear spectroscopy of core and valence excitations using short x-ray pulses: Simulation challenges Y Zhang, W Hua, K Bennett, S Mukamel Density-Functional Methods for Excited States, 273-345, 2016 | 30 | 2016 |
| 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 | 30 | 2010 |
| Electronic structure of nitrogen-doped graphene in the ground and core-excited states from first-principles simulations X Li, W Hua, J Guo, Y Luo The Journal of Physical Chemistry C 119 (29), 16660-16666, 2015 | 29 | 2015 |
| Spectroscopic constants of single-bond diatomic molecules and singlet− triplet gaps of diradicals by the block-correlated coupled cluster theory J Shen, T Fang, W Hua, S Li The Journal of Physical Chemistry A 112 (20), 4703-4709, 2008 | 29 | 2008 |
| DynaVib Version 1.0 G Tian, S Duan, W Hua, Y Luo Royal Institute of Technology, Sweden, 2012 | 28 | 2012 |
| Theoretical study of core excitations of fullerene-based polymer solar cell acceptors X Song, W Hua, Y Ma, C Wang, Y Luo The Journal of Physical Chemistry C 116 (45), 23938-23944, 2012 | 27 | 2012 |
Luo Yi - KTHProfessor of Theoretical Chemistry, Royal Institute of Technology, University of Science andVerified email at kth.se
