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2018: 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. |
