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Weijie Hua
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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
2382006
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
1302008
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
952010
X-ray absorption spectra of graphene from first-principles simulations
W Hua, B Gao, S Li, H ┼gren, Y Luo
Physical Review B 82 (15), 155433, 2010
942010
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
672007
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
482014
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
472019
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
432019
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
432010
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
432007
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
372020
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 ┼gren, Y Luo
The Journal of Physical Chemistry B 114 (41), 13214-13222, 2010
332010
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
322016
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
302016
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
302016
Systematic Study of Soft X-ray Spectra of Poly (Dg)Ě Poly (Dc) and Poly (Da)Ě 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
302010
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
292015
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
292008
DynaVib Version 1.0
G Tian, S Duan, W Hua, Y Luo
Royal Institute of Technology, Sweden, 2012
282012
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
272012
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