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257.Yang, Y., Fang, W. and Chen, X. Mechanistic Insights into the Formation of
Oxenium Ions and Radical Intermediates through the Photolysis of
Phenylhydroxylamine and Its Derivatives. Phys. Chem. Chem. Phys. 2018, 20,
2220-2229. 256.Wu, D., Wang, Y.-T., Fang, W.-H., Cui, G. and Thiel, W.
Qm/Mm Studies on Photoisomerization Dynamics of Azobenzene Chromophore
Tethered to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role.
Chemistry, an Asian journal. 2018, 255.Liu, L., Fang, W.-H., Long, R. and Prezhdo, O. V. Lewis Base Passivation of
Hybrid Halide Perovskites Slows Electron-Hole Recombination: Time-Domain Ab
Initio Analysis. The journal of physical chemistry
letters. 2018, 9, 1164-1171. 254.Guo, W.-W., Zhang, T.-S., Fang, W.-H. and Cui, G. Qm/Mm Studies
on the Excited-State Relaxation Mechanism of a Semisynthetic Dtpt3 Base. Phys. Chem. Chem. Phys. 2018, 20,
5067-5073. 253.Zhang, T.-S., Xue, J.-D., Zheng,
X., Xie, B.-B. and Fang, W.-H.
Short-Time Dynamics and Decay Mechanism of 2(1h)-Pyridinone Upon Excitation
to the Light-Absorbing S-4(2 Pi Pi*(1)) State. J. Chem. Phys. 2017, 146, 114305. 252.Zhang, Q., Wu, L., Cao, X.,
Chen, X., Fang, W. and Dolg, M.
Energy Resonance Crossing Controls the Photoluminescence of Europium Antenna
Probes. Angew. Chem.-Int. Edit. 2017, 56,
7986-7990. J. Phys. Chem. Lett. 2017, 8,
5771-5778. 250.Xie, X.-Y., Wang, Q., Fang, W.-H. and Cui, G. Dft Study on Reaction
Mechanism of Nitric Oxide to Ammonia and Water on a Hydroxylated Rutile
Tio2(110) Surface.
Journal of Physical Chemistry C. 2017,
121, 16373-16380. 249.Xie, B.-B., Liu, X.-Y., Fang,
Q., Fang, W.-H. and Cui, G. The
Position of the N Atom Plays a Significant Role for Excited-State Decay of
Heterocycles.
J. Phys. Chem. Lett. 2017, 8,
1019-1024. 248.Xie, B., Cui, G. and Fang, W.-H. Multiple-State
Nonadiabatic Dynamics Simulation of Photoisomerization of Acetylacetone with
the Direct Ab Initio Qtmf Approach. J. Chem. Theory Comput. 2017, 13, 2717-2729. 247.Xiao, P., Wu, D., Fang, W.-H. and Cui, G. Mechanistic
Insights into the Light-Driven Hydrogen Evolution Reaction from Formic Acid
Mediated by an Iridium Photocatalyst. Catalysis Science & Technology.
2017, 7, 2763-2771. 246.Xiao, P., Wang, Q., Fang, W.-H. and Cui, G. Quantum
Chemical Investigation on Photochemical Reactions of Nonanoic Acids at
Air-Water Interface. J. Phys. Chem. A. 2017, 121,
4253-4262. 245.Xiao, H., Ma, L., Fang, W. and Chen, X. A Poh Jump
Driven by N=N out-of-Plane Motion in the Photoisomerization of Water-Solvated
Triazabutadiene. J. Phys. Chem. A. 2017, 121,
4939-4947. 244.Wu, L., Ouyang, B., Zhao, Y.,
Xue, J., Zheng, X., Xie, B. and Fang,
W. Nonadiabatic Decay Dynamics of Phthalide from the Light-Absorbing S-3(Pi
Pi*) State-Resonance Raman Spectroscopy and Casscf Study. Journal of Raman Spectroscopy. 2017,
48, 1201-1211. 243.Wen, C., Wan, M., Li, X., He,
Q., Gao, L. and Fang, W. Formation
Mechanism and Properties of Polyelectrolyte Multilayer-Supported Lipid
Bilayers: A Coarse-Grained Molecular Dynamics Study. ACS Omega. 2017, 2, 910-917. 242.Wei, Y., Li, L., Fang, W., Long, R. and Prezhdo, O. V.
Weak Donor-Acceptor Interaction and Interface Polarization Define
Photoexcitation Dynamics in the Mos2/Tio2 Composite: Time-Domain Ab Initio
Simulation. Nano Letters. 2017, 17, 4038-4046. 241.Qin, C., Fei, J., Cui, G., Liu,
X., Fang, W., Yang, X., Liu, X.
and Li, J. Covalent-Reaction-Induced Interfacial Assembly to Transform
Doxorubicin into Nanophotomedicine with Highly Enhanced Anticancer
Efficiency.
Phys. Chem. Chem. Phys. 2017, 19,
23733-23739. 240.Long, R., Prezhdo, O. V. and Fang, W. Nonadiabatic Charge Dynamics
in Novel Solar Cell Materials. Wiley Interdisciplinary
Reviews-Computational Molecular Science. 2017, 7, 239.Long, R., Fang, W.-H. and Prezhdo, O. V. Strong Interaction at the
Perovskite/Tio2 Interface Facilitates Ultrafast Photoinduced Charge
Separation: A Nonadiabatic Molecular Dynamics Study. Journal of Physical Chemistry C.
2017, 121, 3797-3806. J. Am. Chem. Soc. 2017, 139,
2619-2629. 237.Liu, X.-Y., Xiao, P., Fang, W.-H. and Cui, G. Theoretical
Studies of Spin State-Specific 2+2 and 5+2 Photocycloaddition Reactions of
N-(1-Penten-5-Yl)Maleimide. Journal of Computational Chemistry.
2017, 38, 2388-2395. 236.Liu, X.-Y., Fang, Y.-G., Xie,
B.-B., Fang, W.-H. and Cui, G.
Qm/Mm Nonadiabatic Dynamics Simulations on Photoinduced Wolff Rearrangements
of 1,2,3-Thiadiazole.
J. Chem. Phys. 2017, 146, 224302. 235.Lin, H., Chang, X., Yan, D., Fang, W.-H. and Cui, G. Tuning
Excited-State-Intramolecular-Proton-Transfer (Esipt) Process and Emission by
Cocrystal Formation: A Combined Experimental and Theoretical Study. Chemical Science. 2017, 8,
2086-2090. 234.Huang, S., An, H., Viglia, S.,
Buonocore, E., Fang, W. and
Ulgiati, S. Revisiting China-Africa Trade from an Environmental Perspective.
Journal of Cleaner Production. 2017,
167, 553-570. 233.Fang, W.-H. Half-Metallicity in Transitional Metal Trihydride
Molecular Nanowires. Acta Physico-Chimica Sinica. 2017,
33, 1512-1513. Acta Physico-Chimica Sinica. 2017, 33,
645-646. 231.Chen, S., Zhao, Z., Zhang, Y., Fang, W., Lu, J. and Zhang, X. Effect
of Methoxy Group Position on Biological Properties of F-18-Labeled Benzyl
Triphenylphosphonium Cations. Nuclear Medicine and Biology. 2017,
49, 16-23. Hydrology Research. 2017, 48, 1474-1488. 229.Chang, X.-P., Xiao, P., Han, J.,
Fang, W.-H. and Cui, G. A
Theoretical Study of the Light-Induced Cross-Linking Reaction of
5-Fluoro-4-Thiouridine with Thymine. Phys. Chem. Chem. Phys. 2017, 19,
13524-13533. 228.Chang, X.-P., Gao, Y.-J., Fang, W.-H., Cui, G. and Thiel, W.
Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and
Light-Adapted States of a Blue-Light Ytva Lov Photoreceptor. Angew. Chem.-Int. Edit. 2017, 56,
9341-9345. 227.Xia, S.-H., Fang, W.-H., Cui, G. and Daniel, C. A Theoretical Study of
Ruthenium Complexes with 2,2 '-Biimidazole-Like Ligands: Structural, Optical
and Emissive Properties. Photochemical & Photobiological
Sciences. 2016, 15, 1138-1147. 226.Xia, S.-H., Cui, G., Fang, W.-H. and Thiel, W. How
Photoisomerization Drives Peptide Folding and Unfolding: Insights from Qm/Mm
and Mm Dynamics Simulations. Angew. Chem.-Int. Edit. 2016, 55,
2067-2072. 225.Wu, L., Fang, W. and Chen, X. The Photoluminescence Mechanism of
Ultra-Small Gold Clusters. Phys. Chem. Chem. Phys. 2016, 18,
17320-17325. 224.Wang, Y.-T., Liu, X.-Y., Cui,
G., Fang, W.-H. and Thiel, W.
Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific
Excited-State Relaxation. Angew. Chem.-Int. Edit. 2016, 55,
14009-14013. 223.Wang, H., Fang, W.-H. and Chen, X. Mechanism of the Enantioselective
Intramolecular 2+2 Photocycloaddition Reaction of Coumarin Catalyzed by a
Chiral Lewis Acid: Comparison with Enone Substrates. J. Org. Chem. 2016, 81, 7093-7101. 222.Wan, M., Li, X., Gao, L. and Fang, W. Self-Assembly of Gold
Nanorods Coated with Phospholipids: A Coarse-Grained Molecular Dynamics
Study. Nanotechnology. 2016, 27, 221.Long, R., Guo, M., Liu, L. and Fang, W. Nonradiative Relaxation of
Photoexcited Black Phosphorus Is Reduced by Stacking with Mos2: A Time Domain
Ab Initio Study. J. Phys. Chem. Lett. 2016, 7,
1830-1835. 220.Long, R., Fang, W. and Prezhdo, O. V. Moderate Humidity Delays
Electron-Hole Recombination in Hybrid Organic-Inorganic Perovskites:
Time-Domain Ab Initio Simulations Rationalize Experiments. J. Phys. Chem. Lett. 2016, 7,
3215-3222. 219.Long, R., Fang, W. and Akimov, A. V. Nonradiative Electron-Hole
Recombination Rate Is Greatly Reduced by Defects in Monolayer Black
Phosphorus: Ab Initio Time Domain Study. J. Phys. Chem. Lett. 2016, 7,
653-659. 218.Liu, X.-Y., Cui, G. and Fang, W.-H. Three-State Conical
Intersection Optimization Methods: Development and Implementation at Qm/Mm
Level. Theor. Chem. Acc. 2016, 136, 217.Liu, L. and Fang, W.-H. New Insights into Photodissociation Dynamics of
Cyclobutanone from the Aims Dynamic Simulation. The Journal of chemical physics.
2016, 144, 144317-144317. 216.Li, X., Wan, M., Gao, L. and Fang, W. Mechanism of Inhibition of
Human Islet Amyloid Polypeptide-Induced Membrane Damage by a Small Organic
Fluorogen. Scientific Reports. 2016, 6, 215.Li, X., Gao, L. and Fang, W. Dissipative Particle
Dynamics Simulations for Phospholipid Membranes Based on a Four-to-One
Coarse-Grained Mapping Scheme. Plos One. 2016, 11, 214.Chang, X.-P., Zheng, Y., Cui,
G., Fang, W.-H. and Thiel, W.
Photocycloaddition Reaction of Atropisomeric Maleimides: Mechanism and
Selectivity. Phys. Chem. Chem. Phys. 2016, 18,
24713-24721. 213.Yang, W., Chen, X., Su, H., Fang, W. and Zhang, Y. The
Fluorescence Regulation Mechanism of the Paramagnetic Metal in a Biological
Hno Sensor.
Chemical Communications. 2015, 51,
9616-9619. 212.Xie, B., Liu, L., Cui, G., Fang, W.-H., Cao, J., Feng, W. and
Li, X.-q. Ab Initio Implementation of Quantum Trajectory Mean-Field Approach and
Dynamical Simulation of the N2co Photodissociation. J. Chem. Phys. 2015, 143, 194107. 211.Wu, X., Liu, R., Sathyamoorthy,
B., Yamato, K., Liang, G., Shen, L., Ma, S., Sukumaran, D. K., Szyperski, T.,
Fang, W., He, L., Chen, X. and
Gong, B. Discrete Stacking of Aromatic Oligoamide Macrocycles. J. Am. Chem. Soc. 2015, 137,
5879-5882. Angew. Chem.-Int. Edit. 2015, 54,
14295-14298. 209.Sun, H., Chen, L., Gao, L. and Fang, W. Nanodomain Formation of
Ganglioside Gm1 in Lipid Membrane: Effects of Cholera Toxin-Mediated
Cross-Linking.
Langmuir. 2015, 31, 9105-9114. 208.Liu, L., Cui, G. and Fang, W.-H. Excited States and
Photochemistry of Chromophores in the Photoactive Proteins Explored by the
Combined Quantum Mechanical and Molecular Mechanical Calculations.Advances in protein chemistry and
structural biology. 2015, 100, 255-284. 207.Jiang, J., Zhang, T.-s., Xue,
J.-d., Zheng, X., Cui, G. and Fang,
W.-h. Short-Time Dynamics of 2-Thiouracil in the Light Absorbing S-2(Pi
Pi*) State.
J. Chem. Phys. 2015, 143, 175103. 206.Ding, W.-J., Fang, W.-H., Chai, Z.-F. and Wang, D.-Q. Performance of Twelve Density
Functional Theory Methods in the Characterization of Three Trivalent Uranium
Complexes. Acta Physico-Chimica Sinica. 2015,
31, 1283-1301. Phys. Chem. Chem. Phys. 2015, 17,
27001-27010. 204.Chen, L., Li, X., Gao, L. and Fang, W. Theoretical Insight into the
Relationship between the Structures of Antimicrobial Peptides and Their Actions
on Bacterial Membranes. J. Phys. Chem. B. 2015, 119, 850-860. 203.Chang, X.-P., Cui, G., Fang, W.-H. and Thiel, W. Mechanism
for the Nonadiabatic Photooxidation of Benzene to Phenol: Orientation-Dependent
Proton-Coupled Electron Transfer. ChemPhysChem. 2015, 16, 933-937. 202.Zhang, Q., Chen, X., Cui, G., Fang, W.-H. and Thiel, W. Concerted
Asynchronous Hula-Twist Photoisomerization in the S65t/H148d Mutant of Green
Fluorescent Protein. Angew. Chem.-Int. Edit. 2014, 53,
8649-8653. Journal of Raman Spectroscopy. 2014,
45, 438-447. 200.Wei, L., Wang, H., Chen, X., Fang, W. and Wang, H. A Comprehensive
Study of Isomerization and Protonation Reactions in the Photocycle of the
Photoactive Yellow Protein. Phys. Chem. Chem. Phys. 2014, 16,
25263-25272. 199.Wang, H., Chen, X. and Fang, W. Excited-State Proton
Coupled Electron Transfer between Photolyase and the Damaged DNA through
Water Wire: A Photo-Repair Mechanism. Phys. Chem. Chem. Phys. 2014, 16,
25432-25441. 198.Su, H., Chen, X. and Fang, W. On-Off Mechanism of a
Fluorescent Sensor for the Detection of Zn(Ii), Cd(Ii), and Cu(Ii)Transition
Metal Ions. Analytical Chemistry. 2014, 86, 891-899. 197.Ouyang, B., Xue, J.-D., Zheng,
X., Xie, B.-B. and Fang, W.-H.
Decay Dynamics of Alpha,Beta-Carboxylic Methyl Esters (Ch3ococh:Chr) in the
Lower-Lying Excited States-Resonance Raman and Complete Active Space
Self-Consistent Field Calculation Study.
J. Chem. Phys. 2014, 141, 134312. 196.Ouyang, B., Xue, J.-D., Zheng,
X. and Fang, W.-H. Structural
Dynamics of Phenylisothiocyanate in the Light-Absorbing Excited States:
Resonance Raman and Complete Active Space Self-Consistent Field Calculation
Study. J. Chem. Phys. 2014, 140, 194305. 195.Hou, C., Liu, Y.-J., Ferre, N.
and Fang, W.-H. Understanding
Bacterial Bioluminescence: A Theoretical Study of the Entire Process, from
Reduced Flavin to Light Emission.
Chemistry-a European Journal. 2014,
20, 7979-7986. 194.Guan, P.-J. and Fang, W.-H. The Combined Caspt2 and Casscf
Studies on Photolysis of 3-Thienyldiazomethane and Subsequent Reactions.
Theor. Chem. Acc. 2014, 133, 193.Feng, W., Xu, L., Li, X.-Q., Fang, W. and Yan, Y. Nonadiabatic Molecular
Dynamics Simulation: An Approach Based on Quantum Measurement Picture. Aip Advances. 2014, 4, 077131. 192.Cui, G., Guan, P.-J. and Fang, W.-H. Photoinduced Proton
Transfer and Isomerization in a Hydrogen-Bonded Aromatic Azo Compound: A
Caspt2//Casscf Study. J. Phys. Chem. A. 2014, 118, 4732-4739. 191.Chen, X., Fang, W. and Wang, H. Slow Deactivation Channels in Uv-Photoexcited
Adenine DNA.
Phys. Chem. Chem. Phys. 2014, 16,
4210-4219. 190.Liang, G., Liu, C., Hao, H., Zu, L. and Fang, W. Laser-Induced Fluorescence
of Isobutoxy in Competition with Ground State Decomposition. J. Phys. Chem. A. 2013, 117, 13229-13235. J. Phys. Chem. B. 2013, 117, 11660-11669. 188.Han, J., Shen, L., Chen, X. and Fang, W. Phosphorescent Mechanism for
Single-Dopant White Oled of Fpt: Electronic Structure and Electron
Exchange-Induced Energy Transfer. Journal of Materials Chemistry C. 2013,
1, 4227-4235. Journal of Mass Spectrometry. 2013, 48,
128-134. 186.Feng, W., Xu, L.-T., Li, X.-Q. and Fang, W.-H. Quantum Trajectory
Approach to Molecular Dynamics Simulation with Surface Hopping. Communications in Theoretical Physics.
2013, 60, 303-307. 185.Fang, Q., Shen, L. and Fang, W.-H. Synchronous Concerted Multiple-Body Photodissociation
of Oxalyl Chloride Explored by Ab Initio-Based Dynamics Simulations. J. Chem. Phys. 2013, 139, 184.Dou, Y., Liu, Z., Yuan, S., Zhang, W., Tang, H.,
Zhao, J., Fang, W. and Lo, G. V.
Dynamics of Laser-Excited Stacked Adenines: Semiclassical Simulations. International Journal of Biological
Macromolecules. 2013, 52, 358-367. 183.Cui, G. and Fang,
W.-h. State-Specific Heavy-Atom Effect on Intersystem Crossing Processes
in 2-Thiothymine: A Potential Photodynamic Therapy Photosensitizer. J. Chem. Phys. 2013, 138, 182.Cui, G., Cao, X.-Y., Fang, W.-H., Dolg, M. and Thiel, W. Photoinduced Gold(I)-Gold(I)
Chemical Bonding in Dicyanoaurate Oligomers. Angew. Chem.-Int. Edit. 2013, 52,
10281-10285. 181.Chen, X., Zhang, Q., Xu, Y., Fang, W. and Phillips, D. L.
Water-Assisted Self-Photoredox of 3-(Hydroxymethyl)Benzophenone: An Unusual
Photochemistry Reaction in Aqueous Solution. J. Org. Chem. 2013, 78, 5677-5684. 180.Chen, L., Jia, N., Gao, L., Fang, W. and Golubovic, L. Effects of Antimicrobial Peptide Revealed
by Simulations: Translocation, Pore Formation, Membrane Corrugation and Euler
Buckling. International Journal of Molecular Sciences. 2013,
14, 7932-7958. 2012: 179.Zhang, X., Guo, X., Chen, Y.,
Tang, Y., Lei, M. and Fang, W.
Mechanism Investigation of Ketone Hydrogenation Catalyzed by Ruthenium
Bifunctional Catalysts: Insights from a Dft Study.
Phys. Chem. Chem. Phys. 2012, 14,
6003-6012. 178.Yang, L., Fang, W. and Zhang, Y. Metal Centre Effects on Hno Binding in
Porphyrins and the Electronic Origin: Metal's Electronic Configuration,
Position in the Periodic Table, and Oxidation State. Chemical Communications. 2012, 48,
3842-3844. 176.Xu, H.-X., Cheng, S.-F., Yang,
X.-J., Chen, B., Chen, Y., Zhang, L.-P., Wu, L.-Z., Fang, W., Tung, C.-H. and Weiss, R. G. Enhancement of Diastereoselectivity
in Photodimerization of Alkyl 2-Naphthoates with Chiral Auxiliaries Via
Inclusion within Gamma-Cyclodextrin Cavities. J. Org. Chem. 2012, 77, 1685-1692. J. Phys. Chem. A. 2012, 116, 3156-3162. Frontiers of Earth Science. 2012, 6,
306-313. 173.Lin, J., Wu, Q., Liang, G., Zu,
L. and Fang, W. Jet-Cooled
Laser-Induced Fluorescence Spectroscopy of Methylcyclohexoxy Radicals. Rsc Advances. 2012, 2, 583-589. 172.Jiao, T., Gao, L., Chen, X. and Fang, W. The Folding Dynamics and
Infrared Spectra of a Photocleaved Tetrapeptide Predicted by Theoretical
Simulations. J. Phys. Chem. B. 2012, 116,
14318-14323. Chemical Journal of Chinese
Universities-Chinese. 2012, 33, 2275-2281. 170.Fang, Q., Ding, L. and Fang, W. Azomethine Ylide-Formation
from N-Phthaloylglycine by Photoinduced Decarboxylation: A Theoretical Study.
Science China-Chemistry. 2012, 55,
2089-2094. 169.Ding, W., Fang, W., Chai, Z. and Wang, D. Trivalent Uranium Complex as a
Catalyst to Promote the Functionalization of Carbon Dioxide and Carbon
Disulfide: A Computational Mechanistic Study. J. Chem. Theory Comput. 2012, 8, 3605-3617. 168.Chen, Y., Han, J. and Fang, W.-H. Mechanism of Water
Oxidation to Molecular Oxygen with Osmocene as Photocatalyst: A Theoretical
Study. Inorganic Chemistry. 2012, 51, 4938-4946. 167.Chen, L., Gao, L., Fang, W. and Golubovic, L. How the
Antimicrobial Peptides Kill Bacteria: Computational Physics Insights. Communications in Computational
Physics. 2012, 11, 709-725. 166.Ling
Yue, Ya-Jun Liu , and Wei-Hai Fang, Mechanistic Insight into the Chemiluminescent
Decomposition of Firefly Dioxetanone. J. Am. Chem. Soc.,
2012, 134, 11632–11639. 165.Jian-Li
Guo, Chong Liu, Bin-Bin Xie, Yan-Ying Zhao, Ke-Mei Pei, Hui-Gang Wang, Xuming
heng, Yue-Jie Ai, Xue-Bo Chen, Wei-Hai Fang, Chi Shun Yeung, Vibronic
coupling and excited-state reaction dynamics of pyrazine in 1 1B2u (1ππ*)
state by resonance Raman spectroscopy and CASSCF calculation, Journal of
Raman Spectroscopy, 2012,43,1477–1486. 164.Yue-Jie
Ai,Rong-Zhen Liao,Wei-Hai Fang and Yi Luo, Theoretical studies on the
isomerization mechanism of the ortho-green fluorescent protein chromophore,Phys.
Chem. Chem. Phys., 2012, 14, 13409–13414. 163.Shi-Lu
Chen, , Ze-Sheng Li, Wei-Hai Fang, Theoretical investigation of
astacin proteolysis , Journal
of Inorganic Biochemistry,2012,111,70-79. 162.Shu-Feng
Chen, Ya-Jun Liu, Isabelle Navizet, Nicolas Ferre, Wei-Hai Fang, and
Roland Lindh,Systematic Theoretical Investigation on the Light Emitter of
Firefly, J.
Chem. Theory Comput. 2011, 7, 798–803. 161.Yue
Chen, Juan Han, and Wei-Hai Fang, Mechanism of Water Oxidation to
Molecular Oxygen with Osmocene 160.Nihal
Kuş, Yue-Jie, Wei-Hai Fang, and Rui Fausto, Photorotamerization of
matrix-isolated acrylic acid revisited, J.
Chem. Phys. 134, 154306 (2011). 159.Lin
Shen, Lihong Liu, Jun Cao, and Wei-Hai Fang, Insights into mechanistic
photodissociation of chloroacetone from a combination of electronic structure
calculation and molecular dynamics simulation, J. Chem.
Phys. 135, 194305 (2011) . 158.Yanchang
Xu, Xuebo Chen, Wei-Hai Fang, andDavid Lee Phillips, pH- and
Wavelength-Dependent Photodecarboxylation of Ketoprofen, Org. Lett.,2011,13,
5472–5475. 157.Lihong
Liu , Shuai Yuan , and Wei-Hai Fang, Probing Highly Efficient
Photoisomerization of a Bridged Azobenzene by a Combination of CASPT2//CASSCF
Calculation with Semiclassical Dynamics Simulation, J. Phys. Chem. A, 2011,115,
10027–10034 . 156.Jun
Cao, Qiu Fang, and Wei-Hai Fang, Photoisomerization mechanism of
4-methylpyridine explored by electronic structure calculations and
nonadiabatic dynamics simulations, J.
Chem. Phys.2011,134, 044307. 155.Yue-jie
Ai, Guangjun Tian, Rong-zhen Liao, Qiong Zhang, Wei-hai Fang, Yi Luo,
Intrinsic Property of Flavin Mononucleotide Controls its Optical Spectra in
Three Redox States, Chem.Phys.Chem.,2011,12,2899–2902. 154.Yue-Jie
Ai , Rong-Zhen Liao, Shi-Lu Chen , Wei-Jie Hua, Wei-Hai Fang , and Yi
Luo , Repair of DNA Dewar Photoproduct to (6-4) Photoproduct in (6-4)
Photolyase. J.
Phys. Chem. B, 2011, 115, 10976–10982 . 153.Lin
Shen and Wei-Hai Fang ,The Reactivity of the 1,4-Biradical Formed by
Norrish Type Reactions of Aqueous Valerophenone: A QM/MM-Based FEP Study, J. Org. Chem.,
2011, 76, 773–779. 152.Lin,
Zu and Fang, Conformation and Spectroscopy Study of Cycloheptoxy
Radical, J. Phys.
Chem. A, 2011, 115, 274–279 . 151.Gao,
Cao and Fang, Self-Assembly of Lamellar Lipid−DNA Complexes Simulated
by Explicit Solvent Counterion Model, J. Phys. Chem.
B, 2010, 114 , 7261–7264 . 150.Fang,
Han, Jiang, Chen and Fang, The Conical Intersection Dominates the
Generation of Tropospheric Hydroxyl Radicals from NO2 and H2O, J. Phys. Chem.
A, 2010, 114 , 4601–4608 . 149.Cui,
Fang and Yang, Efficient Construction of Nonorthogonal Localized
Molecular Orbitals in Large Systems, J. Phys. Chem.
A, 2010, 114 , 8878–8883. 148.Chen,
Gao, Fang and Phillips, Theoretical Insight into the Photodegradation
of a Disulfide Bridged Cyclic Tetrapeptide in Solution and Subsequent Fast
Unfolding−Refolding Events, J.
Phys. Chem. B, 2010, 114, 5206–5214 . 147.Xuebo
Chen and Weihai Fang, Reply to “Comment on ‘The Conical Intersection
Dominates the Generation of Tropospheric Hydroxyl Radical from NO2 and H2O’”, J. Phys. Chem. A, 2010,114,
8017-8017. 146.Yang
Meng, Yu Yong,Shen Feng, Dierks Karsten, Fang Weihai, Li, Qinglong.
Detection of copper ion with laser-induced fluorescence in a capillary
electrophoresis microchip.
Analytical Letters, 2010,43(18), 2883-2891 . 145.Hong
Tang, Hongjian Li, Yusheng Dou, Weihai Fang, Cage opening and
fragmentation of C-60 fullerene induced by an ultrashort laser pulse. MOLECULAR
SIMULATION 2010, 36(12), 986-991. 144.Xuebo
Chen, Chensheng Ma, David Lee Phillips, and Wei-Hai Fang. A Case of
Fast Photocyclization: The Model of a Downhill Ladder Reaction Pathway for
the Bichromophoric Phototrigger 3′,5′-Dimethoxybenzoin. Acetate Org. Lett.,
2010, 12 , 5108–5111 143.Yue-Jie
Ai, Rong-zhen Liao, Shu-feng Chen, Yi Luo, and Wei-Hai Fang.
Theoretical Studies on Photoisomerizations of (6?4) and Dewar Photolesions in
DNA. J. Phys. Chem.
B, 2010, 114 , 14096–14102. 142.Xian-Fang
Wu, Xuming Zheng, Hui-Gang Wang, Yan-Yin Zhao, Xiangguo Guan, David Lee
Phillips, Xuebo Chen, and Weihai Fang. A resonance Raman spectroscopic
and CASSCF investigation of the Franck–Condon region structural dynamics and
conical intersections of thiophene J.
Chem. Phys. 2010, 133, 134507. 141.Yuejie
Ai, Rongzhen Liao, Shu-Feng Chen, Yi Luo and Wei-Hai Fang. Theoretical
Studies on Photo-Isomerizations of (6-4) and Dewar Photolesions in DNA. J.Phys.Chem. B, 2010,
114, 14096–14102 . 140.Yuejie
Ai, Feng Zhang, Ganglong Cui,Yi Luo and Wei-Hai Fang. Ultrafast
deactivation processes in 2-aminiopyridine dimmer and the A-T base pair:
Similarities and differences.
J.Chem.Phys. 2010,133,064302. 139.Yuejie
Ai, Ganglong Cui,Wei-Hai Fang and Yi Luo. Exploring concerted effects
of base pairing and stacking on the excited-state nature of DNA
oligonucleotides by DFT and TD-DFT studies. International Journal of Quantum
Chemistry. 2010,
DOI 10.1002/qua.22524 138.Zi,
G. F.; Zhang, F. R.; Xiang, L.; Chen, Y.; Fang, W. H.; Song, H. B.,
Synthesis and characterization of group 4 metal amides with new C-2-symmetric
binaphthyldiamine-based ligands and their use as catalysts for asymmetric
hydroamination/cyclization. Dalton Transactions
2010, 39 , 4048-4061. 137.Zhang,
W. Y.; Yuan, S.; Li, A. Y.; Dou, Y. S.; Zhao, J. S.; Fang, W. H.,
Photoinduced Thymine Dimerization Studied by Semiclassical Dynamics
Simulation.
Journal of Physical Chemistry C. ,2010, 114 , 5594-5601. 136.Navizet,
I.; Liu, Y.-J.; Ferre, N.; Xiao, H.-Y.; Fang, W.-H.; Lindh, R.,
Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational
Perturbation Method. Journal
of the American Chemical Society 2010, 132 , 706-712. 135.Liu,
Y. J.; Tian, Y. C.; Fang, W. H., Spin-orbit ab initio investigation of
photolysis of o-, m-, and p-iodotoluene. Journal
of Chemical Physics 2010, 132 . 134.Gao,
L. H.; Fang, W. H., Communications: Self-energy and corresponding
virial contribution of electrostatic interactions in dissipative particle
dynamics: Simulations of cationic lipid bilayers.
Journal of Chemical Physics 2010, 132. 133.Ding,
L. N.; Fang, W. H., Exploring Photoinduced Decarboxylation Mechanism
of o-Acetylphenylacetic Acid from the Combined CASSCF and DFT Studies. Journal of Organic
Chemistry 2010, 75 , 1630-1636. 132.Cui,
G. L.; Zhang, F.; Fang, W. H., Insights into the mechanistic
photodissociation of methyl formate. Journal
of Chemical Physics 2010, 132 . 131.Cui,
G. L.; Fang, W. H.; Yang, W. T., Reformulating time-dependent density
functional theory with non-orthogonal localized molecular orbitals. Physical
Chemistry Chemical Physics 2010, 12, 416-421. 130.Chen,
X. B.; Gao, L. H.; Fang, W. H.; Phillips, D. L., Theoretical Insight
into the Photodegradation of a Disulfide Bridged Cyclic Tetrapeptide in
Solution and Subsequent Fast Unfolding-Refolding Events. Journal of Physical
Chemistry B 2010, 114 , 5206-5214. 129.Ai,
Y. J.; Zhang, F.; Chen, S. F.; Luo, Y.; Fang, W. H., Importance of the
Intramolecular Hydrogen Bond on the Photochemistry of Anionic Hydroquinone
(FADH(-)) in DNA Photolyase. Journal of Physical
Chemistry Letters 2010, 1, 743-747. 128.Chen,
Y.; Yanhui Tang; Liu, S.; Lei, M.; Fang, W. H., Mechanism and
Influence of Acid in Hydrogenation of Ketones byη6-Arene/N-Tosylethylenediamine
Ruthenium(II). Organometallics
2009, 28, 2078–2084. 127.Xin-Tian
Feng, Jian-Guo Yu, Ming Lei, Wei-Hai Fang, Shubin Liu. Toward Understanding
Metal-Binding Specificity of Porphyrin: A Conceptual Density Functional
Theory Study. J
Phys Chem B 113:13381-13389 126.Cao,
W.; Hu, J. B.; Li, Q. L.; Fang, W. H., A Novel NH2/ITO Ion
Implantation Electrode: Preparation, Characterization, and Application in
Bioelectrochemistry. Electroanalysis
2009, 21, 723-729. 125.Chen,
S.; Fang, W.-H., Insights into photodissociation dynamics of
acetaldehyde from ab initio calculations and molecular dynamics simulations.
J Chem Phys 2009, 131 , 054306. 124.Chen,
S.-L.; Fang, W.-H.; Himo, F., Reaction mechanism of the binuclear zinc
enzyme glyoxalase II - A theoretical study. Journal of Inorganic
Biochemistry 2009, 103 , 274-281. 123.Ding,
L.; Chen, X. B.; Fang, W. H., Ultrafast Asynchronous Concerted
Excited-State Intramolecular Proton Transfer and Photodecarboxylation of
o-Acetylphenylacetic Acid Explored by Combined CASPT2 and CASSCF Studies. Organic Letters 2009,
11, 1495-1498. 122.Ding,
L.; Shen, L.; Chen, X.-B.; Fang, W.-H., Solvent effects on
photoreactivity of valerophenone: a combined QM and MM study. J Org Chem 2009, 74
, 8956-62. 121.Fang,
Q.; Zhang, F.; Shen, L.; Fang, W.-H.; Luo, Y., Photodissociation of phosgene:
Theoretical evidence for the ultrafast and synchronous concerted three-body
process. J
Chem Phys 2009, 131, 164306. 120.Feng,
X.-T.; Yu, J.-G.; Lei, M.; Fang, W.-H.; Liu, S., Toward understanding
metal-binding specificity of porphyrin: a conceptual density functional
theory study. J
Phys Chem B 2009, 113 , 13381-9. 119.Xiao,
Y. S.; Zu, L.; Zhang, E.; Peng, J.; Huang, L. Y.; He, D. C.; Fang, W. H.,
Dissociation of Protonated Peptides Containing Adjacent Arginines. Journal
of Biomolecular Structure & Dynamics 2009, 27, 209-220. 118.Zhang,
F.; Ai, Y.-J.; Luo, Y.; Fang, W.-H., Nonradiative decay of the lowest
excited singlet state of 2-aminopyridine is considerably faster than the
radiative decay. J
Chem Phys 2009, 130 , 144315. 117.Yin,
Guowei; Li, Yanjie; Li, Juan; Li, Jing; Du, Weihong; Wei, Qun; Fang,
Weihai; Solution H-1 NMR study of the active site structure for the
double mutant H64Q/V68F cyanide complex from mouse neuroglobin, BIOPHYSICAL CHEMISTRY,
2008,136, 115-123. 116.Li,
Juan; Ai, Yue-Jie; Xie, Zhi-Zhong; Fang, Wei-Hai; How CO binds to
hexacoordinated heme in neuroglobin protein, J. Phys. Chem. B,
2008,112, 8715-8723. 115.Liao,
Rong-Zhen; Ding, Wan-Jian; Yu, Jian-Guo; Fang, Wei-Hai; Liu,
Ruo-Zhuang; Theoretical studies on pyridoxal 5 '-phosphate-dependent
transamination of alpha-amino acids, J.
Comput. Chem., 2008, 29, 1919-1929. 114.Ming,
Xin;Fang, Wei-Hai; Mechanistic photodissociation of CO-ligated
neuroglobin and subsequent rebinding processes: A theoretical study, J. Phys. Chem. B,
2008,112, 990-996. 113.Liu,
Ya-Jun; Tian, Yan-Cong; Fang, Wei-Hai; Spin-orbit ab initio
investigation of the photolysis of o-, m-, and p-bromotoluene, J.
Chem. PHYS.,2008,128,064307. 112.Chen,
Shi-Lu; Marino, Tiziana; Fang, Wei-Hai; Russo, Nino; Himo, Fahmi; Peptide
hydrolysis by the binuclear zinc enzyme aminopeptidase from Aeromonas
proieolytica: A density functional theory study, J. Phys. Chem. B,
2008,112 ,2494-2500. 111.Fang,
Wei-Hai; Ab initio determination of dark structures in radiationless
transitions for aromatic carbonyl compounds, Acc. Chem. 2008.41,
452-457. 110.Chen,
Shi-Lu; Fang, Wei-Hai; Himo, Fahmi; Technical aspects of quantum
chemical modeling of enzymatic reactions: the case of phosphotriesterase,THEORETICAL
CHEMISTRY ACCOUNTS, 2008,120, 515-522. 109.Hong-Yan
Xiao, Ya-Jun Liu,Wei-Hai Fang, Multireference theoretical
investigation on selectivity of the bond fissions in photodissociation of
acetyl cyanide, J. Chem.
Phys., 2007, 127, 244313. 108.Gao,
DongMei; Hu, Jing Bo; Li, Qi Long; Fang, WeiHai; Preparation of a
novel NH2+ ion implantation modified electrode and its study of the electrochemical
behavior of hemoglobin,Colloids
and Surfaces A, 2007, 40, 2747 – 2757. 107.Jiang,
Xue-Lian; Pei, Ke-Mei; Wang, Hui-Gang; Zheng, Xuming; Fang, Wei-Hai;
Phillips, David Lee, Resonance Raman intensity analysis of the excited-state
proton-transfer dynamics of 2-hydroxybenzaidehyde in the
charge-transfer/proton-transfer absorption band, J. Phys. Chem.
A , 2007, 111, 13182 – 13192. 106.Wan-Jian
Ding, Wei-Hai Fang, Ab initio studies on photochemical reactions, Progress in
Chemistry, 2007, 19, 1449 – 1459. 105.Chen,
Shi-Lu; Fang, Wei-Hai Fang; Himo, Fahmi;Peptide hydrolysis by
aminopeptidase from Aeromonas proteolytica, DRUGS OF THE
FUTURE 2007, 32, 71 – 72. 104.Wei-Hong
Du, Guo-Wei Yin, Yan-Jie Li, Qun Wei, Juan Li, Wei-Hai Fang Ligand binding
affinity of cyanide complex of single mutant F106L murine-met-neuroglobin, Chem
J. Chin Univ. –Chin, 2007, 28, 1547 – 1551. 103.Yan-Cong
Tian，Ya-Jun Liu and Wei-Hai Fang,
Theoretical investigation on o-, m-, and p-chlorotoluene photodissociations
at 193 and 266 nm, J.
Chem. Phys. 2007, 127,044309. 102.Shi-Lu
Chen, Wei-Hai Fang Insights into Mechanistic Photodissociation of
Acetyl Chloride by ab Initio Calculations and Molecular Dynamics Simulations,
J. Phys. Chem. A
2007, 111,9355 – 9361. 101.Ling
Lin, Li-Li Zu, Wei-Hai Fang, Jian-Guo Yu, Ruo-Zhuang Liu, Theoretical
study of the low-lying excited states of butoxy radicals and non-radiative
routes, Chin.
J. Chem. 2007, 25, 1467 – 1473. 100.Hong-Yan
Xiao, Jun Cao, Ya-Jun Liu, Wei-Hai Fang, Hiroto Tachikawa, and Masaru
Shiotani, Structures and cis-to-trans Photoisomerization of
Hexafluoro-1,3-butadiene Radical Cation: Electron Spin Resonance and
Computational Studies, J.
Phys. Chem. A 2007, 111,5192 – 5200. 99.Meng
Lei, Lanxiang Shi, Gong Li, Shilv Chen, Wei-Hai Fang, Zemei Ge,
Tieming Cheng and Runtao Li, Dipeptide-catalyzed direct asymmetric aldol
reactions in the presence of water,
Tetrahedron, 2007, 63, 7892 – 7898. 98.Wei-Hong
Du, Yu-Hong Han, Fei-juan Huang, Juan Li, Cheng-Wu Chi, Wei-Hai Fang, Solution
structure of an M-1 conotoxin with a novel disulfide linkage, FEBS
Journal, 2007, 274, 2596–2602. 97.Ya-Jun
Liu, L. De Vice, R. Lindh, Wei-Hai Fang, Spin–Orbit Ab Initio
Investigation of the Ultraviolet Photolysis of Diiodomethane, Chem.
Phys. Chem., 2007, 8, 890 – 898. 96.Rong-Zhen
Liao, Wan-Jian-Ding, Jian-Guo Yu, Wei-Hai Fang, Ruo-Zhuang Liu,
Water-Assisted Transamination of Glycine and Formaldehyde, J. Phys. Chem. A,
2007, 111, 3184 – 3190. 95.Shi-Lv,
Chen, Wei-Hai Fang, F. Himo, Theoretical study of the phosphotriesterase
reaction mechanism. J. Phys. Chem. B,
2007, 111, 1253 – 1255. 94.Hong-Yan
Xaio, Ya-Jun Liu, Jian-Guo Yu and Wei-Hai Fang, Spin–orbit ab initio
investigation of the photo-dissociation of CH2Cl2, Chem.
Phys. Lett. 2007, 436, 75 – 79. 93.林玲，丁万见，方维海，于建国，刘若庄, 硫代樟脑光化学反应的理论研究, 化学学报,
2007, 65(3), 191 – 196. 92.艾玥洁， 林玲， 方维海, 环丙酮光解离和热异构机理的从头算研究, 化学学报,
2007, 65(2), 129 – 134. 91.Jun
Cao, Ya-Jun, Liu, Wei-Hai Fang, Multireference calculation of the
photodissociation of benzyl chloride, Chin.
J. Chem. 2007, 25, 145 – 148. 90.Wei-Hong
Du, Ling Wang, Juan Li, Bao-Huai Wang, Zhi-Fen Li, Wei-Hai Fang,
Actinomycin D binds to single stranded DNA oligomers which contain double GTC
triplets, Thermochimica
Acta 2007, 452, 31 – 35. 89.Hong-Yan
Xiao, Ya-Jun Liu and Wei-Hai Fang, Density functional theory
investigation of the photodissociation pathways of acetophenone, J.
Mol. Struct. (THEOCHEM) 2007, 802, 99 – 103. 88.Wei-Hai
Fang, Feng Zhang, Quan-Song Li, Shi-Lv Chen, Probing mechanistic photodissociation
of carbonyl compounds from ab initio calculations, molecular dynamics
simulations, and non-adiabatic rates, Trends in Chem. Phys. 2006, 13, 1 – 27. 87.Feng
Zhang, Wan-Jian Ding, Wei-Hai Fang, A combined nonadiabatic
transition-state theory and ab initio molecular dynamics study on selectivity
of the a and b bond fissions in photodissociation of bromoacetyl chloride, J.
Chem. Phys. 2006, 124, 184305. 86.Gang-Long
Cui, Quan-Song Li, Feng Zhang, Wei-Hai Fang, Jian-Guo Yu, Combined
CASSCF and MR-CI Study on Photoinduced Dissociation and Isomerization of
Acryloyl Chloride, J.
Phys. Chem. A2006, 110,11839 – 11846. 85.Yan-Cong
Tian and Wei-Hai Fang, Solvent Effects on the Photodissociation of
Formic Acid: A Theoretical Study, J. Phys. Chem. A2006,
110,11704 – 11710. 84.Ling
Lin, Wan-Jian Ding, Wei-Hai Fang, Ruo-Zhuang Liu, Insights into the
Photochemical Processes of ClC(O)SCl from Ab Initio Calculations, J. Phys. Chem. A2006,
110,8744 – 8749. 83.Shiwei
Yin, Qian Peng, and Z. Shuai, Wei-Hai Fang, and Yi Luo,
Aggregation-enhanced luminescence and vibronic coupling of silole molecules
from first principles, Phys. Rev. B 2006,
73, 205409. 82.Xue-Bo
Chen, Wei-Hai Fang, and D. L. Phillips, Theoretical Studies of the
Photochemical Dynamics of Acetylacetone: Isomerzation, Dissociation, and
Dehydration Reactions, J.
Phys. Chem. A2006, 110,4434 – 4441. 81.Xiaoyan
Cao, Quansong Li, Anna Moritz, Zhizhong Xie, Michael Dolg, Xuebo Chen, and Wei-Hai
Fang, Density Functional Theory Studies of Actinide(III) Motexafins
(An-Motex2+, An = Ac, Cm, Lr). Structure, Stability, and Comparison with
Lanthanide(III) Motexafins, Inorg. Chem. 2006,
45, 3444 – 3451. 80.Quan-Song
Li, Feng Zhang, Wei-Hai Fang, Jian-Guo Yu, Probing Mechanistic
Photochemistry of Glyoxal in the Gas Phase by ab Initio Calculations of
Potential Energy Surfaces, Adiabatic and Nonadiabatic Rates,
J. Chem. Phys. 2006, 124, 054324. 79.
Shi-Lv Chen and Wei-Hai Fang, Insights into Photodissociation Dynamics
of Propionyl Chloride from ab Initio Calculations and Molecular Dynamics
Simulations, J.
Phys. Chem. A, 2006, 110, 944 – 950. 78.Juan
Li, Feng Zhang and Wei-Hai Fang, Probing photophysical and
photochemical processes of benzoic acid from ab initio calculations, J. Phys. Chem. A,
2005, 109, 7718-7724. 77.Wan-Jian-Ding,
Ling-Yan Ni, Wei-Hai Fang, and Jian-Guo Yu, Theoretical study on the unimolecular
reactions of glyoxyic acid, J.
Theore. Comput. Chem. 2005, 4(special Issue), 725-736. 76.Yu
G, Yin SW, Liu YQ, Chen, J-W. Shuan, Z-G., Wei-Hai Fang, Structures, electronic
states, photoluminescence, and carrier transport properties of
1,1-disubstituted 2,3,4,5-tetraphenylsiloles. J. Am. Chem. Soc.
2005, 127, 6335-6346. 75.Zhi-Zhong
Xie and Wei-Hai Fang, Electrophosphorescent divalent osmium and
ruthenium complexes: A density functional theory investigation of their
electronic and spectroscopic properties, J.
Mol. Struct.(THEOCHEM) 2005, 717, 179 – 187. 74.Quan-Song
Li, Wei-Hai Fang, Jian-Guo Yu, Theoretical studies on proton-transfer
reactions of 2-Hydroxypyridine-(H2O)n (n=0-2) in the ground and excited
states, J. Phys.
Chem. A 2005, 109, 3983 – 3990. 73.Quan-Song
Li, Wei-Hai Fang, Ab initio study on the structures and properties of
trans-p-coumaric acid in low-lying electronic states, Chem. Phys. 2005,
413, 71 – 75. 72.Zhi-Zhong
Xie and Wei-Hai Fang, A combined DFT and CCSD(T) study on electronic
structures and stability of the M2(h5-CpX)2 (M=Zn and Cd, CpX =C5Me5 and
C5H5) complexes, Chem.
Phys. Lett. 2005, 404, 212 – 216. 71.Ling
Lin, Feng Zhang, Wan-Jian Ding, Wei-Hai Fang, and Ruo-Zhuang Liu,
Striving To Understand the Photophysics and Photochemistry of Thiophosgene: A
Combined CASSCF and MR-CI Study, J. Phys. Chem. A
2005, 109, 554 – 561. 70.Feng
Zhang, Ling Lin, Wei-Hai Fang, Insights into dynamics of the S2 state
of thiophosgene from ab initio calculations, J. Chem. Phys. 2004,
121, 6830 – 6834. 69.Hong-Yuan
He, Wei-Hai Fang and D. L. Phillips, Photochemistry of Butyrophenone:
Combined Complete-Active-Space Self-Consistent Field and Density Functional Theory
Study of Norrish Type I and II Reactions, J. Phys. Chem. A,
2004, 108, 5386 – 5392. 68.Wan-Jian
Ding, Wei-Hai Fang and Ruo-Zhuang Liu, Theoretical studies on
unimolecular reactions of thioacetaldehyde, J.
Mol. Struct.(THEOCHEM) 2004, 682, 29 – 35. 67.Xue-Bo
Chen and Wei-Hai Fang, Insight into Photodissociation Dynamics of
Benzamide and Formanilide from ab Initio Calculations. J. Am. Chem. Soc.
2004, 126, 8976 – 8980. 66.L.
Peng, Q. S. Li, Wei-Hai Fang, C. J. Fu and J. Zhang, Theoretical study
on cycloaddition of singlet dichlorocarbene with formaldehyde, acetaldehyde
and benzaldehyde and subsequent rearrangement reactions,
Chem. Phys. Lett., 2003, 382, 126 – 132. 65.Hong-Yuan
He and Wei-Hai Fang, A CASSCF/MR-CI Study Toward Understanding
Wavelength-Dependent and Geometrically Memorized Photodissociation of Formic
Acid, J. Am. Chem.
Soc. 2003, 125, 16139 – 16147. 64.Yu-Wen
Wang, Hong-Yuan He, Wei-Hai Fang, An accurate prediction of adiabatic
excitation energies to the low-lying electronic states for acetophenone and
the related carbonyl compounds, J.
Mol. Struc. (THEOCHEM), 2003, 634, 281 – 287. 63.王郁文，李全松，陈雪波，方维海，二氯甲醛的光解离———三体协同非同步解离机理的第一个理论证据, 化学学报,
2003, 61,1343–1345. 62.林玲，丁万见，方维海，刘若庄，硫代羰基化合物激发态结构及光化学反应的理论预示，化学学报,
2003, 61(1), 1 – 7 . 61.王郁文，李全松，陈雪波，方维海，硝酸氯冰溶胶水解反应过程的计算模拟, 高等学校化学学报,
2003, 24(8), 1442 – 1446 . 60.Xue-Bo
Chen, Hong-Yuan, He and Wei-Hai Fang, A Theoretical Study of
N-methylformamide Photolysis, J.
Chin. Chem. Soc. 2003, 50, 539 – 544. 59.Xue-Bo
Chen and Wei-Hai Fang, An ab initio study toward understanding
mechanistic photochemistry of acetamide, J. Am. Chem. Soc.
2003, 125, 9689 – 9698. 58.Dong-Qi
Wang, David Lee Phillips, Wei-Hai Fang, Density Functional Theory of
the Reaction of the Chlorine Atom-Carbon Disulfide Molecular Complex with
Dimethylbutane: Implications for Tertiary Selectivity in Alkane
Photochlorination Reactions, J. Phys. Chem. A
2003, 107, 1551 – 1556. 57.Wei-Hai
Fang and D. L. Phillips, Photochemistry of Butyrophenoneand its
a-Substiturted Derivative: A Theoretical Examination of New Photochemical
Route to Cyclopropane Group formation, J.
Theoretical and Computational Chemistry, 2003, 2, 23 – 31. 56.Wan-Jian
Ding, Wei-Hai Fang and Ruo-Zhuang Liu, Theoretical study on
unimolecular reactions of thioformyl cyanide, J.
Mol. Struc. (THEOCHEM) 2003, 623, 327 – 334. 55.Wan-Jian
Ding, Wei-Hai Fang and Ruo-Zhuang Liu, A combined CASSCF and TDDFT study
on the structures and properties of formyl cyanide in low-lying electronic
states, Chem.
Phys. Lett. 2003, 369, 570-578. 54.Quan-Song
Li, Wei-Hai Fang, Theoretical studies on structures and reactivity of
8-Hydroxyquinoline and its one-water complex in the ground and excited
states, Chem.
Phys. Lett. 2003, 367, 637 – 644. 53.Dong-Qi
Wang, David Lee Phillips, Wei-Hai Fang, Density functional theory
investigation of the reactivity of LiCH2I and iodomethylzinc phenoxide
cyclopropanation reagents with olefins, ORGANOMETALLICS 2002, 21,
5901-5910. 52.Han-Ping
Liu, Jin Sun, Wei-Hai Fang, Dynamics and Cycle of Interstellar H2O and
OH masers, Chin.
Phys. Lett. 2002, 19, 1092 – 1095. 51.Han-Ping
Liu, Jin Sun, Wei-Hai Fang, A new pumping mechanism of a series of
class II methanol masers in the J0 – J–1 E transition, Astrophysics and Space
Science, 2002, 279, 367 – 375. 50.Shing
Yan Ong, Pei-Zhi Zhu, Yuen Fan Poon, King Hung Leung, Wei-Hai Fang and
D. L. Phillips, Time-Resolved Resonance Raman Spectroscopy and Density
Functional Study of 2-Fluorenylnitrene and Its Dehydroazepine Products, Chem.
Eur. J. 2002, 8, 2163 – 2171. 49.Dong-Qi
Wang, D. L. Phillips, Wei-Hai Fang, Density functionaltheory
investigation of the reactions of CH2Br-I, CH2I-Br, CH2Cl-I and CH2I-Cl
isopolyhalomethanes with ethylene, Phys.
Chem. Chem. Phys. 2002 , 4, 5059 – 5065. 48.Xue-Bo
Chen and Wei-Hai Fang, Norrish I and II reactions of butanal: A
combined CASSCF, DFT and MP2 study, Chem.
Phys. Lett. 2002, 361, 473 – 482. 47.Wei-Hai
Fang, Ruo-Zhuang Liu, Xu-Ming Zheng and D. L. Phillips Photodissociation
of acetic acid in the gas phase:A ab initio study, J. Org. Chem. 2002,
67, 8407 – 8415. 46.D.
Liu, Wei-Hai Fang and Z. Lin, The photodissociation of
N,N-dimethylformamide: A complete active space self-consistent field study, J.
Chem. Phys. 2002, 117, 9241 – 9247. 45.Wan-Jian
Ding, Wei-Hai Fang and Ruo-Zhuang Liu, Selectivity of the a and b bond
fissions for bromoacetyl chloride upon n→π* excitation: A combined CASSCF and
MR-SDCI study, J. Chem.
Phys. 2002, 117, 8745 – 8753. 44.Wei-Hai
Fang, D. L. Phillips，The crucial role of
the S1/T2/T1 intersection in the relaxation dynamics of aromatic carbonyl
compounds upon n→π* excitation, Chem. Phys. Chem. 2002, 3,
889 – 892. 43.Wan-Jian
Ding, Wei-Hai Fang and Ruo-Zhuang Liu, An ab initio study of potential
energy surfaces of CH3COCN dissociation on the low-lying states, Chem.
Phys. Lett. 2002, 351, 9 – 17. 42.Wei-Hai
Fang, D. L. Phillips，A density functional
theory investigation of the Simmon-Smith cyclopropanation reaction:
examination of the insertion reaction of zinc into the C-I bond of CH2I2 and
subsequent cyclopropanation reactions, J. Org. Chem. 2002, 67, 154 –
160. 41.D.
L. Phillips, Wei-Hai Fang, Density Functional Theory Investigation of
the Reactions of CH2X-X (where X = Cl,Br or I) with Ethylene: Substituent
Effects on the Carbenoid Behavior of the CH2X-X Species, J. Org. Chem. 2001, 66,
5890-5896. 40.D.
L Phillips, Wei-Hai Fang,
Iso-Diiodomethane is the Methylene Transfer Agent in Cyclopropanation
Reactions with Olefins Using Ultraviolet Photolysis of Diiodomethane in
Solutions: A Density Functional Theory Investigation of the Reactions of
Iso-Diiodomethane, Iodomethyl Radical and Iodomethyl Radical Cation With
Ethylene, J.
Am. Chem. Soc.2001,123, 4197 – 4203. 39.Wei-Hai
Fang and Ruo-Zhuang Liu, Ab initio studies of dissociation pathways on
the ground- and excited-state potential energy surfaces for formyl chloride
(HClCO), J.
Chem. Phys. 2001, 115, 10431 – 10437. 38.Wei-Hai
Fang and Ruo-Zhuang Liu, Ab initio studies of dissociation pathways on
the ground- and excited-state potential energy surfaces for HFCO, J.
Chem. Phys. 2001, 115, 5411 – 5417. 37.X.
Zheng, Wei-Hai Fang, D. L. Phillips, Transient resonance Raman
spectroscopy and density functional theory investigation of iso-CHBr2Cl and
iso-CCl3Br photoproducts produced following ultraviolet excitation of CHBr2Cl
and CCl3Br, J. Chem. Phys.
2001, 114, 8347 – 8356. 36.Xuming
Zheng , Wei-Hai Fang and David Lee Phillips, Resonance Raman and ab
initio Investigation of I2-Olefin Complexes, Chem.
Phys. Lett. 2001, 342 ，425 – 433. 35.H.
Su, Y. He, F. Kong, Wei-Hai Fang, Photodissociation of formic acid, J. Chem. Phys. 2000,
113, 1891 – 1897. 34.D.
Liu, Wei-Hai Fang and X. Y. Fu, Ab initio molecular orbital studies of
the mechanism of photodissociation of formamide, Chem.
Phys. Lett. 2000, 318 , 291 – 297. 33.D.
Liu, Wei-Hai Fang and X. Y. Fu, An ab initio studies on
photodissociation of acetone, Chem.
Phys. Lett. 2000, 325, 86 – 92. 32.X.
Zheng, Wei-Hai Fang, D. L. Phillips, Transient resonance Raman
spectroscopy and density functional theory investigation of
iso-polyhalomethanes containing bromine and/or iodine atoms, J.
Chem. Phys. 2000, 113, 10934 – 10946 . 31.Wei-Hai
Fang, Photodissociation of HN3 at 248 nm and longer wavelength: A CASSCF
study, J. Phys.
Chem. A2000, 104, 4045 – 4050. 30.Wei-Hai
Fang and Ruo-Zhuang Liu, Photodissociation of Acrylic Acid in the Gas
Phase: An ab Initio Study, J. Am. Chem. Soc.
2000, 122, 10866 – 10894. 29.Wei-Hai
Fang and Ruo-Zhuang Liu, Theoretical characterization of the excited
state structures and properties of phenol-(H2O)2 complex, J. Chem. Phys. 2000,
113, 5253 –5258. 28.Wei-Hai
Fang, Ab initio studies toward understanding photoisomerization of
acrylic acid in the gas phase, Chem.
Phys. Lett., 2000, 325, 683 – 692. 27.Wei-Hai
Fang, Theoretical characterization of the excited state structures and
properties of phenol and its one-water complexes, J.
Chem. Phys. 2000, 112, 1204 – 1211. 26.Wei-Hai
Fang, Theoretical characterization of structures and reactivity of
7-Hydroxyquinoline-(H2O)n (n=1-3) complexes, J. Phys. Chem. 1999,
103, 5567 – 5373. 25.Wei-Hai
Fang, Theoretical characterization of the ground- and excited-state
structures and properties of indole-(H2O)n (n=1,2) complexes, J.
Chem. Phys. 1999, 111, 5361 – 5367. 24.Wei-Hai
Fang, A CASSCF Study on Photodissociation of Acrolein in the Gas Phase, J. Am. Chem. Soc.
1999, 121, 8376 – 8384. 23.Wei-Hai
Fang, Sigrid Peyerimhoff, Christian Beck, Heiner Flothmann, Reinhard
Schinke, Hans Ulrich Suter and J. Robert Huber, Photodissociation dynamics of
HNF. I. Ab initio calculation of global potential energy surfaces,
vibrational energies and wave functions, J. Chem.
Phys. 1998, 109, 7137 – 7146. 22.Wei-Hai
Fang, Ab initio study of the triple-proton-transfer reactions of ground
and excited states of 7-Hydroxyquinoline in methanol solution,J. Am. Chem. Soc. 1998,
120, 7568 – 7576. 21.Yong
Zhang, Cun-Yuan Zhao, Wei-Hai Fang, High accuracy studies on the
ground state and transition state of SiC2, J.
Mol Struc. (THEOCHEM) 1998, 454, 31 – 40. 20.Guo-Quan
Shao and Wei-Hai Fang, Equilibrium geometry of the HCCP triplet ground
state: phospho-carbene, phospho-allene or phosphorene? A combined density
functional and ab initio study, Chem.
Phys. Lett. 1998, 290, 193 – 198. 19.Wei-Hai
Fang and S. D. Peyerimhoff, Theoretical studies on mechanisms of the B
insertion into CH4 and its consequent reactions, Mol. Phys. 1998, 93,
329 – 339. 18.Yong
Zhang, Cun-Yuan Zhao, Wei-Hai Fang and Xiao-Zeng You, A molecular
design view on the first hyperpolarizability of salicylideneaniline
derivatives, Theor.
Chem. Acc., 1997, 96, 129 – 134. 17.Wei-Hai
Fang, M. Peric and S. D. Peyerimhoff, Ab initio study of the potential
energy surfaces for the valence and Rydberg doublet electronic states of HNF,
Chem.
Phys. 1997, 223, 119 – 129. 16.Cun-Yuan
Zhao, Yong Zhang, Wei-Hai Fang and Xiao-Zeng You, A theoretical study
on the hyperpolarizabilities of dicyanovinyl and tricyanovinyl substituted
benzenes, stilbenes, styrenes and azobenzenes, J.
Mol Struc. (THEOCHEM) 1996, 367, 73 – 82. 15.Cun-Yuan
Zhao, Yong Zhang, Wei-Hai Fang and Xiao-Zeng You, Semiempirical
prediction of the hyperpolarizabilities for cyanovinyl substituted
donor-acceptor molecules,
Chin. J. Chem. 1996, 14, 393 – 398. 14.Wei-Hai
Fang and Guo-Quan Shao, AM1 calculations of the potential energy surfaces
of the dissociations of phenyl isocyanate (PhNCO) and phenyl azide(PhN3). J.
Mol. Struc. (THEOCHEM), 1996, 369, 183 – 188. 13.Wei-Hai
Fang, Ab initio study on photochemical reaction of Al atoms with H2
molecules, Chem.
Phys. Lett. 1996, 260, 565 – 571. 12.Wei-Hai
Fang, Yong Zhang and Xiao-zeng You, Theoretical study on the
photodecarboxylation reaction of methacrylic acid in the gas phase, Int.
J. Quan. Chem. 1995, 26 , 43 – 50. 11.Wei-Hai
Fang and Xiao-zeng You, Ab initio study on isomerization reaction of the
CH5N2+ cation, J.
Mol Struc. (THEOCHEM) 1995, 358, 205 – 210. 10.Wei-Hai
Fang, Xiao-zeng You and Zhen Yin, Theoretical studies on the low-lying
electronic states of the Li2H molecule, Chem.
Phys. Lett., 1995, 233 , 237 – 242. 9.Wei-Hai
Fang, Xiao-zeng You and Zhen Yin, Theoretical study on the photolysis amd
pyrolysis of isocyanic acid, Chem.
Phys. Lett.1995, 238, 236 – 242. 8.Wei-Hai
Fang, Xiao-zeng You and Zhen Yin, Theoretical study on the photochromic
processes of 4-bromo-N-salicylidenean1iline, Theore. Chim. Acta, 1995, 92,
297 – 303. 7.X-Z
You, W. Wu, and Wei-Hai Fang, MNDO/GIAO perturbation calculation of
13C and 19F magnetic shielding constants, Science in China
(Series B) 1995, 38, 1055 -1060. 6.Wei-Hai
Fang, Yong Zhang and Xiao-zeng You, Theoretical studies on the mechanisms
of proton transfer in thermo- and photochromic schiff bases, J. Mol Struc.
(THEOCHEM) 1995, 334 , 81 – 89. 5.Wei-Hai
Fang, Ruo-zhuang Liu and Xiao-zeng You, Theoretical study on unimolecular
reactions of formyl cyanide, Chem.
Phys. Lett., 1994, 226, 453 – 458. 4.Xiao-zeng
You, Wei-Hai Fang and Tero-Kubota, Shozo, Substituent effect on the
zero-field splitting constants for the triplet ketoamines generated by
excited state intramolecular proton transfer in schiff bases, J.
Chem. Soc. Chem. Commun. 1994, 2391. 3.Wei-Hai
Fang, Ming-bao Huang, De-cai Fang and Ruo-zhuang Liu, Theoretical study
of the photodecarbonylation reaction of acrolein, J.
Mol Struc. (THEOCHEM), 1994, 305, 185 – 189. 2.方维海，刘若庄，异氰酸自旋禁阻脱羰反应的中的旋-轨偶合效应，《中国科学》（B辑）1994,
24(8), 793 -797. 1.Wei-Hai
Fang, De-cai Fang and Ruo-zhuang Liu, Theoretical studies of
photodecarboxylation of acrylic acid in the gas phase，《Chinese
Science Bulletin》1993，38,
1965 – 1968. |
