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A. Review papers or book chapters
A. Review papers or book chapters
R3) Multidimensional Resonant Nonlinear Spectroscopy with Coherent Broadband X-Ray Pulses
K. Bennett, Y. Zhang, M. Kowalewski, W. Hua, S. Mukamel*, Phys. Scr., 2016, T169, 014002
(Nobel Symposium Topical Issue: Free electron laser research).
[Highlighted on the journal homepage as Paper of the Week (week 32, 2016)].
R2) Nonlinear Spectroscopy of Core and Valence Excitations Using Short X-ray Pulses: Simulation Challenges
Y. Zhang, W. Hua, K. Bennett, and S. Mukamel, Top. Curr. Chem., 2016, 368, 273-345.
R1) First-Principles Simulation of Soft X-Ray Spectroscopy,
W. Hua, B Gao, and Y. Luo, Prog. Chem. 2012, 24, 964
(One of the most downloaded paper of the journal website (over all time), No. 5)
B1) The energy-based fragmentation approach for computing total energies, structures, and molecular properties of large systems at the ab initio levels,
in Jeffrey R. Reimers (ed.), Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, ISBN: 978-0-470-48788-4,
W. Li, W. Hua, F. Tao, S. Li, John Wiley & Sons Inc., 2011, pp. 182-210
(Optimized peptide structure using our GEBF method is selected as the book cover, one of the four figures)
B. Journal articles of original research
B. Journal articles of original research
2022
1) Manipulating spatial alignment of donor and acceptor in host-guest MOF for TADF
XT Liu#, W Hua#, HX Nie, M Chen, Z Chang*, XH Bu*
National Science Review, 2022, 9, nwab222
X Du#, SY Wang#, M Wei, JR Zhang, G Ge, W Hua*
Physical Chemistry Chemical Physics 2022, 24, 8196
3) On the choice of shape and size for truncated cluster-based X-ray spectral simulations of 2D materials
Jun-Rong Zhang, Sheng-Yu Wang, Guoyan Ge, Minrui Wei, Weijie Hua*, Yong Ma*
J. Chem. Phys. 2022, 157, 094794
4) Vibrationally-Resolved X-ray Photoelectron Spectra of Six Polycyclic Aromatic Hydrocarbons from First-Principles Simulations,
Xiao Cheng, Minrui Wei, Guangjun Tian, Yi Luo, Weijie Hua*
J. Phys. Chem. A 2022, 126, 5582
[Vincenzo Barone Festschrift Virtual Special Issue]
5) Vibronic fine structure in the nitrogen 1s photoelectron spectra of molecules from Franck-Condon simulations: Azines,
Minrui Wei, Xiao Cheng, Lu Zhang, Jun-Rong Zhang, Sheng-Yu Wang, Guoyan Ge, Guangjun Tian, Weijie Hua*
Phys. Rev. A 2022, 106, 022811
6) A QM/MM Study on the X-ray Spectra of Organic Proton Transfer Crystals of Isonicotinamides
Guoyan Ge, Jun-Rong Zhang, Sheng-Yu Wang, Minrui Wei, Weijie Hua*
J. Phys. Chem. C 2022, 126, 15849
2021
RC Couto*, W Hua*, R Lindblad, L Kjellsson, SL Sorensen, M Kubin, C. Bülow, M. Timm, V. Zamudio-Bayer, B. von Issendorff, J. Söderström, J. T. Lau, J.-E. Rubensson, H. Ågren*, V. Carravetta*, Physical Chemistry Chemical Physics 23 (32), 17166-17176
2020
1) Theoretical assessment of vibrationally-resolved C1s X-ray photoelectron spectra of simple cyclic molecules
Weijie Hua*, Guangjun Tian*, Yi Luo, PCCP 2020, 22, 20014
2) Theoretical Spectroscopic Studies on Chemical and Electronic Structures of Selenocysteine and Pyrrolysine,
Hongbao Li*, Weijie Hua, Zhiqiang Wang, Axue Liu, Jun Jiang, Yi Luo
J. Phys. Chem. A 2020, 124, 11, 2215–2224
2019
1) Transient X-ray absorption spectral fingerprints of the S1 dark state in uracil
W. Hua*, S. Mukamel*, Y. Luo, J. Phys. Chem. Lett. 2019, 10, 7172-7178
2) Accurate K-edge X-ray photoelectron and absorption spectra of g-C3N4 nanosheet by first-principles simulations and reinterpretations,
J. Zhang+, Y. Ma+, S. Wang, J. Ding, B. Gao, E. Kan, W. Hua*, PCCP 2019, 21, 22819
[Selected as 2019 Hot PCCP Article]
3) Thermally Activated Delayed Fluorescence in an Organic Cocrystal: Narrowing the Singlet‐Triplet Energy Gap via Charge Transfer
L. Su+, W. Hua+, Y. Liu, G. Tian, M. Chen, M. Chen, F. Yang, S. Wang, X. Zhang, Y. Luo, W. Hu*
Angew. Chem. Int. Ed. 2019, 58, 11311-11316; Angew. Chem. 2019, 131, 11433 –11438
4) Local structures of nitrogen doped graphdiynes determined by computational X-ray spectroscopy
Y Ma, J Lin, XN Song, CK Wang, W Hua*, Y Luo*, Carbon 2019, 149, 672-678
5) On the spectral profile change in the Q band absorption spectra of metalloporphyrins (Mg, Zn, and Pd): A first-principles study
Y Pan, L Li, F Qiu, Y Wei, W Hua, G Tian*
J. Chem. Phys. 2019, 150, 164308
2016
1) Study of double core hole excitations in molecules by X-ray double-quantum-coherence signals: a multi-configuration simulation,
W. Hua, K. Bennett, Y. Zhang, Y. Luo, S. Mukamel, Chem. Sci., 2016, 7, 5922-5933.
2) Effects of Domain Size on X-ray absorption Spectra of Boron Nitride Doped Graphenes
X. Li , W. Hua*, B.-Y. Wang , W.-F. Pong , P. -A. Glans , J. Guo* , Y. Luo, Appl. Phys. Lett., 2016, 109, 081601
3) Monitoring conical intersections in the ring opening of furan by Attosecond Stimulated X-ray Raman Spectroscopy,
W. Hua+, S. Oesterling+, J. D. Biggs, Y. Zhang, H. Ando, R. de Vivie-Riedle, B. P. Fingerhut, and S. Mukamel, Struct. Dyn. 2016, 3, 023601.
[We first brought multiconfigurational methods into simulation of ultrafast nonlinear X-ray spectra of molecules and enabled such studies for molecules beyond equilibrium structures.]
[One of the Most Read Articles in Structural Dynamics in 2016]
2015
1) Electroluminescence in molecular junctions: a diagrammatic approach
H. P. Goswami, W. Hua, Y. Zhang, S. Mukamel and U. Harbola, J. Chem. Theory Comput. 2015, 11, 4304–4315.
2) Electronic structure of nitrogen doped graphenes in the ground and core-excited states from first-principles simulations
X. Li, W. Hua*, J. Guo, Y. Luo, J. Phys. Chem. C 2015, 119, 16660.
3) Coherent (photon) vs incoherent (current) detection of multidimensional optical signals from single molecules in open junctions
B. K. Agarwalla, U. Harbola, W. Hua, Y. Zhang, and S. Mukamel, J. Chem. Phys. 2015, 142, 212445
2014
1) Three-Dimensional Attosecond Resonant Stimulated X-Ray Raman Spectroscopy of Electronic Excitations in Core-ionized Glycine,
Y. Zhang, J. D. Biggs, W. Hua, K. E. Dorfman, S. Mukamel
Phys. Chem. Chem. Phys., 2014,16, 24323-24331
2) 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, M Alfe', M De Simone, A Kivimäki, and M Coreno
J. Chem. Phys. 2014, 141, 044313.
3) Two-dimensional x-ray correlation spectroscopy of remote core states
D Healion, Y Zhang, J D Biggs, W Hua, and S Mukamel, Struct. Dyn. 2014, 1, 014101.
2013
1) Fe L-edge X-ray Absorption Spectra of Fe(II) Polypyridyl Spin Crossover Complexes from Time Dependent Density Functional Theory
W Hua, G Tian, G Fronzoni, X Li, M Stener, Y Luo, J. Phys. Chem. A, 2013, 117, 14075–14085
2) Multiple Core and Vibronic Coupling Effects in Attosecond Stimulated X-Ray Raman Spectroscopy
W Hua, J D Biggs, Y Zhang, D Healion, H Ren, S Mukamel, J. Chem. Theory Comput. 2013, 9, 5479–5489
3) Mechanistic Insight on the Diels-Alder Reaction Catalyzed by a Self-Assembled Molecular Capsule,
L Xu, W Hua, S. Hua, J Li, S. Li, J. Org. Chem., 2013, 78, 3577-3582
4) Diruthenium(III,III) diphosphonate with a spin ground state S=2
B. Liu., T. Ding, T., W. Hua,., et al., Dalton Trans., 2013, 42, 3429
2012
1) Experimental and theoretical magneto-structural studies on the dicarboxylato-bridged nature of the dicopper(II)-based metal-organic frameworks,
M S Chen, W J Hua, Y Song, P Wang, W Y Sun, C Y Zhang, G X Zeng, S H Li, Inorg. Chim. Acta., 2012, 387, 137
2) 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, Chem. Phys. Lett. 2012, 539, 222-228.
3) First Principles Study on Core-Level Spectroscopy of Arginine in Gas and Solid Phases,
H Li, W Hua, Z Lin, and Y Luo, J. Phys. Chem. B 2012, 116, 12641.
4) Theoretical study of core excitations of fullerene-based polymer solar cell acceptors,
X Song, W Hua*, Y Ma, C Wang, and Y Luo, J. Phys. Chem. C 2012, 116, 23938.
[ A modified building block method is proposed for XAS calculation of fullerene derivatives]
5) X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: A first-principles study,
W Hua, Y J Ai, B. Gao, H Li, H Ågren, and Y Luo,
Phys. Chem. Chem. Phys. 2012, 14, 9666
[ Solvent effects for XAS and XES: a comprehensive survey of all solvation models. An economic approach for solution XAS is demonstrated by combing PCM and micro-solvation. ]
2011
1) Understanding the influence of the guest-host interaction on the conformations of short peptides in the hydrophobic cavity: A computational study,
W Hua, L Xu, Y Luo, S Li, ChemPhysChem 2011, 12, 1325.
2) Repair of DNA Dewar photoproduct to (6-4) photoproduct in (6-4) photolyase,
Y J Ai, R Z Liao, S L Chen, W Hua, W H Fang, Y Luo, J. Phys. Chem. B 2011, 115, 10976.
3) Structures of Neutral and Protonated Water Clusters Confined in predesigned hosts: A Quantum Mechanical/Molecular Mechanical study,
Z Yang, S Hua, W Hua, and S Li, J. Phys. Chem. B 2011, 115, 8249.
2010
1) 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, and S Li, J. Phys. Chem. A 2010, 114, 9253.
2) An efficient implementation of the generalized energy-based fragmentation approach for general large molecules,
S Hua, W Hua and S Li, J. Phys. Chem. A 2010, 114, 8126.
3) Refinement of DNA structures through NEXAFS analysis: applications on guanine and cytosine nucleobases, nucleosides and nucleotides,
W. Hua, B Gao, S Li, H Ågren, Y Luo, J. Phys. Chem. B 2010, 114, 13214
4) 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, H S Kato, M Kawai, T Hatsui, Y Luo, N Kosugi, H Ågren, J. Phys. Chem. B 2010, 114, 7016.
5) X-ray Absorption Spectra of graphenes from first-principles simulations,
W Hua, B Gao, S Li, H Ågren, Y Luo, Phys. Rev. B 2010, 82, 155443
2008
1) 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, J. Phys. Chem. A 2008, 102, 4703.
2) Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach.
W Hua, T Fang, W Li, J G Yu, S Li, J. Phys. Chem. A 2008, 112, 10864
2007
1) Tetranuclear manganese(III) clusters containing both carboxylate and phosphonate bridging ligands,
Y S Ma, H C Yao, W Hua, S Li, Y Z Li, L M Zheng, Inorg. Chim. Acta. 2007, 360, 1645.
2) Metal complexes formed by metal-assisted solvolysis of di-2-pyridylketone azone: structures and magnetic properties,
D Wu, W Huang, W Hua, Y Song, C Duan, S Li, and Q Meng, Dalton. Trans. 2007, 18, 1838
3) Estimating on the individual hydrogen bond in molecules with multiple hydrogen bonds,
H Dong, W Hua, S Li, J. Phys. Chem. A 2007, 111, 2941.
(One of the ACS's Most-Accessed Articles, April-June, 2007)
2006
1) A supramolecular assembly of Fe10 molecular wheels with tubular structures,
G Q Jiang, Y Z Li, W Hua, Y Song, J F Bai, S Li, M Scheer, X You, CrystEngComm 2006, 8, 384.
2) A large protonated water cluster H+(H2O)27 in a 3D metal-organic framework
M Wei, C He, W Hua, C Duan, S Li, and Q Meng, J. Am. Chem. Soc. 2006, 128, 13319.
(Highly Cited Paper from Web of Science. Cited 206 times)
C. Conference papers
C1) Attosecond Stimulated X-ray Raman Probes of Energy and Electron Transfer in Porphyrin Dimers and Proteins
Y. Zhang, J. D. Biggs, D. Healion, K. E. Dorfman, W. Hua, and S. Mukamel, in 19th International Conference on Ultrafast Phenomena, 2014, paper 09.Wed.P3.22.
C2) Resonant Stimulated X-Ray Raman Spectroscopy of Molecule Following Core Ionization, in K. Yamanouchi et al, Ultrafast Phenomena XIX, ISBN: 978-3-319-13241-9,
Y. Zhang, J. D. Biggs, W. Hua, and S. Mukamel, Springer, 2015, vol. 162, pp 584-586
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