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Wei-Hai Fang - Publications

Affiliations: 
Chemistry Beijing Normal University, Beijing, Beijing Shi, China 
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271 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Yin BW, Wang JL, Xue PJ, Zhang TS, Xie BB, Shen L, Fang WH. Understanding the Excited-State Relaxation Mechanisms of Xanthophyll Lutein by Multi-configurational Electronic Structure Calculations. Journal of Chemical Information and Modeling. PMID 37489739 DOI: 10.1021/acs.jcim.3c00640  0.33
2023 Yang Y, Liang J, Li W, Yang W, Wang C, Zhang X, Fang WH, Guo Z, Chen X. Mechanistic Understanding and Reactivity Analyses for the Photochemistry of Disubstituted Tetrazoles. The Journal of Physical Chemistry. A. 127: 4115-4124. PMID 37133205 DOI: 10.1021/acs.jpca.3c01594  0.318
2023 Li H, Guo M, Zhou Z, Long R, Fang WH. Excitation-Wavelength-Dependent Charge-Carrier Lifetime in Hematite: An Insight from Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry Letters. 14: 2448-2454. PMID 36867123 DOI: 10.1021/acs.jpclett.3c00052  0.302
2022 Cheng C, Prezhdo OV, Long R, Fang WH. Photolysis versus Photothermolysis of NO on a Semiconductor Surface Revealed by Nonadiabatic Molecular Dynamics. Journal of the American Chemical Society. 145: 476-486. PMID 36541604 DOI: 10.1021/jacs.2c10643  0.331
2022 Yang Y, Liu L, Fang WH, Shen L, Chen X. Theoretical Exploration of Energy Transfer and Single Electron Transfer Mechanisms to Understand the Generation of Triplet Nitrene and the C(sp)-H Amidation with Photocatalysts. Jacs Au. 2: 2596-2606. PMID 36465545 DOI: 10.1021/jacsau.2c00490  0.302
2021 Wang J, Fang WH, Qu LB, Shen L, Maseras F, Chen X. An Expanded SET Model Associated with the Functional Hindrance Dominates the Amide-Directed Distal sp C-H Functionalization. Journal of the American Chemical Society. PMID 34761900 DOI: 10.1021/jacs.1c07983  0.31
2021 Xie BB, Liu BL, Tang XF, Tang D, Shen L, Fang WH. Nonadiabatic dynamics simulation of photoinduced ring-opening reaction of 2(5)-thiophenone with internal conversion and intersystem crossing. Physical Chemistry Chemical Physics : Pccp. 23: 9867-9877. PMID 33908501 DOI: 10.1039/d1cp00281c  0.327
2020 Li ZW, Yang JJ, Liu XY, Fang WH, Wang H, Cui G. Chemical Bonding as a New Avenue for Controlling Excited-State Properties and Excitation Energy Transfer Processes in Zinc Phthalocyanine-Fullerene Dyads. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33372312 DOI: 10.1002/chem.202004850  0.318
2020 Liu X, Li Z, Fang WH, Cui G. Nonadiabatic Exciton and Charge Separation Dynamics at Interfaces of Zinc Phthalocyanine and Fullerene: Orientation Does Matter. The Journal of Physical Chemistry. A. PMID 32853524 DOI: 10.1021/Acs.Jpca.0C05865  0.369
2020 Yang JJ, Li ZW, Liu XY, Fang WH, Cui G. Photoinduced electron transfer from carbon nanotubes to fullerenes: C C. Physical Chemistry Chemical Physics : Pccp. PMID 32844829 DOI: 10.1039/D0Cp03622F  0.322
2020 Qiao L, Fang WH, Long R, Prezhdo OV. Photoinduced Dynamics of Charge Carriers in Metal Halide Perovskites from an Atomistic Perspective. The Journal of Physical Chemistry Letters. 7066-7082. PMID 32787332 DOI: 10.1021/Acs.Jpclett.0C01687  0.354
2020 Shen L, Xie B, Li Z, Liu L, Cui G, Fang WH. Role of Multistate Intersections in Photochemistry. The Journal of Physical Chemistry Letters. PMID 32787313 DOI: 10.1021/Acs.Jpclett.0C01637  0.404
2020 Li B, Zhang TS, Xue J, Xie BB, Fang WH, Shen L. Theoretical studies on the photochemistry of 2-nitrofluorene in the gas phase and acetonitrile solution. Physical Chemistry Chemical Physics : Pccp. PMID 32662496 DOI: 10.1039/D0Cp01969K  0.408
2020 Chen WK, Zhang Y, Jiang B, Fang WH, Cui G. Efficient Construction of Excited-State Hessian Matrices with Machine Learning Accelerated Multi-Layer Energy-Based Fragment Method. The Journal of Physical Chemistry. A. PMID 32530626 DOI: 10.1021/Acs.Jpca.0C04117  0.358
2020 He J, Fang WH, Long R. Two-Dimensional Perovskite Capping Layer Simultaneously Improves the Charge Carriers' Lifetime and Stability of MAPbI Perovskite: A Time-Domain Ab Initio Study. The Journal of Physical Chemistry Letters. PMID 32513007 DOI: 10.1021/Acs.Jpclett.0C01463  0.317
2020 Peng Q, Zhu YH, Zhang TS, Liu XY, Fang WH, Cui G. Selenium substitution effects on excited-state properties and photophysics of uracil: a MS-CASPT2 study. Physical Chemistry Chemical Physics : Pccp. PMID 32440669 DOI: 10.1039/D0Cp01369B  0.395
2020 He J, Casanova D, Fang WH, Long R, Prezhdo OV. MAI Termination Favors Efficient Hole Extraction and Slow Charge Recombination at MAPbI/CuSCN Heterojunction. The Journal of Physical Chemistry Letters. PMID 32423207 DOI: 10.1021/Acs.Jpclett.0C01467  0.329
2020 Qiao L, Fang WH, Long R. The Interplay between Lead Vacancy and Water Rationalizes the Puzzle of Charge Carrier Lifetimes in CH3NH3PbI3: Time-Domain Ab Initio Analysis. Angewandte Chemie (International Ed. in English). PMID 32337808 DOI: 10.1002/Anie.202004192  0.414
2020 Wang Y, Hao W, Huang W, Zhao H, Zhu J, Fang WH. Tuning the Ambipolar Character of Copolymers by Substituents: A DFT Study. The Journal of Physical Chemistry Letters. PMID 32326705 DOI: 10.1021/Acs.Jpclett.0C00678  0.323
2020 Anumula R, Xiao P, Cui C, Wu H, Cui G, Fang WH, Luo Z, Yao J. A small bimetallic AgCu nanocluster with dual emissions within and against Kasha's rule. Nanoscale. PMID 32227024 DOI: 10.1039/D0Nr00471E  0.307
2020 Zhang TS, Fang YG, Song XF, Fang W, Cui G. Hydrogen-Bonding Interaction Regulates Photoisomerization of a Single-Bond-Rotation Locked Photoactive Yellow Protein Chromophore in Protein. The Journal of Physical Chemistry Letters. PMID 32150415 DOI: 10.1021/Acs.Jpclett.0C00294  0.39
2020 Wang JX, Fang YG, Li CX, Niu LY, Fang WH, Cui G, Yang QZ. Time-Dependent Afterglow Color in a Single-Component Organic Molecular Crystal. Angewandte Chemie (International Ed. in English). PMID 32043718 DOI: 10.1002/Anie.202001141  0.366
2020 Shi R, Zhang Z, Fang W, Long R. Charge localization control of electron–hole recombination in multilayer two-dimensional Dion–Jacobson hybrid perovskites Journal of Materials Chemistry. 8: 9168-9176. DOI: 10.1039/D0Ta01944E  0.379
2020 He J, Fang W, Long R. Weak temperature-dependent hole injection and electron–hole recombination at the CH3NH3PbI3/NiO heterojunction: a time-domain ab initio study Journal of Materials Chemistry. 8: 607-615. DOI: 10.1039/C9Ta11789J  0.324
2019 He J, Fang WH, Long R. Unravelling the effects of oxidation state of interstitial iodine and oxygen passivation on charge trapping and recombination in CHNHPbI perovskite: a time-domain study. Chemical Science. 10: 10079-10088. PMID 32055362 DOI: 10.1039/C9Sc02353D  0.377
2019 Wei Y, Fang W, Long R. Covalent Functionalized Black Phosphorus Greatly Inhibits Nonradiative Charge Recombination: A Time-Domain Study. The Journal of Physical Chemistry Letters. PMID 31875400 DOI: 10.1021/Acs.Jpclett.9B03465  0.334
2019 Qiao L, Fang WH, Long R, Prezhdo OV. Alkali Metals Extend Carrier Lifetimes in Lead Halide Perovskites by Passivating and Eliminating Halide Interstitial Defects. Angewandte Chemie (International Ed. in English). PMID 31873979 DOI: 10.1002/Anie.201911615  0.347
2019 Chen WK, Fang WH, Cui G. Integrating Machine Learning with Multi-Layer Energy-Based Fragment Method for Excited States of Large Systems. The Journal of Physical Chemistry Letters. PMID 31786927 DOI: 10.1021/Acs.Jpclett.9B03113  0.335
2019 Yang Y, Fang WH, Benderskii AV, Long R, Prezhdo OV. Strain Controls Charge Carrier Lifetimes in Monolayer WSe: Ab Initio Time Domain Analysis. The Journal of Physical Chemistry Letters. PMID 31755714 DOI: 10.1021/Acs.Jpclett.9B03105  0.303
2019 Qiao L, Fang WH, Long R. Ferroelectric Polarization Suppresses Nonradiative Electron-Hole Recombination in CHNHPbI Perovskites: A Time-Domain Ab Initio Study. The Journal of Physical Chemistry Letters. PMID 31694370 DOI: 10.1021/Acs.Jpclett.9B02931  0.342
2019 Yang JJ, Liu X, Fang WH, Xiao D, Cui G. Photoinduced Carrier Dynamics at the Interface of Black Phosphorus and Bismuth Vanadate. The Journal of Physical Chemistry. A. PMID 31661964 DOI: 10.1021/Acs.Jpca.9B08726  0.391
2019 Chen WK, Fang WH, Cui G. A multi-layer energy-based fragment method for excited states and nonadiabatic dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 31595910 DOI: 10.1039/C9Cp04842A  0.35
2019 Zhang Z, Fang WH, Long R, Prezhdo OV. Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder. Journal of the American Chemical Society. PMID 31525977 DOI: 10.1021/Jacs.9B06046  0.405
2019 Qiao L, Long R, Fang WH. Surface Pb-Dimer Passivated by Molecule Oxygen Notably Suppresses Charge Recombination in CsPbBr Perovskites: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. 5499-5506. PMID 31475525 DOI: 10.1021/Acs.Jpclett.9B02201  0.386
2019 Xie XY, Liu X, Fang Q, Fang WH, Cui G. Photoinduced Carrier Dynamics at the Interface of Pentacene and Molybdenum Disulfide. The Journal of Physical Chemistry. A. PMID 31419385 DOI: 10.1021/Acs.Jpca.9B04728  0.404
2019 Tang D, Fang WH, Shen L, Cui G. Combining Meyer-Miller Hamiltonian with electronic structure methods for on-the-fly nonadiabatic dynamics simulations: implementation and application. Physical Chemistry Chemical Physics : Pccp. PMID 31339132 DOI: 10.1039/C9Cp02682G  0.35
2019 Zhang TS, Li ZW, Fang Q, Barbatti M, Fang WH, Cui G. Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene. The Journal of Physical Chemistry. A. PMID 31246461 DOI: 10.1021/Acs.Jpca.9B04372  0.41
2019 Liu X, Chen WK, Fang W, Cui G. Nonadiabatic Dynamics Simulations Reveal Distinct Effects of the Thickness of PTB7 on Interfacial Electron and Hole Transfer Dynamics in PTB7@MoS Heterostructures. The Journal of Physical Chemistry Letters. PMID 31083919 DOI: 10.1021/Acs.Jpclett.9B01066  0.328
2019 Wang S, Fang W, Long R. Hydrogen Passivated Silicon Grain Boundaries Greatly Reduce Charge Recombination for Improved Silicon/Perovskite Tandem Solar Cell Performance: Time-Domain Ab initio Analysis. The Journal of Physical Chemistry Letters. PMID 31034228 DOI: 10.1021/Acs.Jpclett.9B00874  0.352
2019 Xie X, Santana-Bonilla A, Fang W, Liu C, Troisi A, Ma H. An exciton-phonon interaction model for singlet fission in prototypical molecular crystals. Journal of Chemical Theory and Computation. PMID 30970207 DOI: 10.1021/Acs.Jctc.9B00122  0.389
2019 Wang Y, Fang W, Long R, Prezhdo OV. Symmetry Breaking at MAPbI Perovskite Grain Boundaries Suppresses Charge Recombination: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. PMID 30892907 DOI: 10.1021/Acs.Jpclett.9B00763  0.325
2019 He J, Fang W, Long R, Prezhdo OV. Superoxide/Peroxide Chemistry Extends Charge Carriers Lifetime but Undermines Chemical Stability of CH3NH3PbI3 Exposed to Oxygen：Time-Domain Ab Initio Analysis. Journal of the American Chemical Society. PMID 30882215 DOI: 10.1021/Jacs.8B13392  0.37
2019 Wang S, Luo Q, Fang WH, Long R. Interfacial Engineering Determines Band Alignment and Steers Charge Separation and Recombination at an Inorganic Perovskite Quantum Dot/WS2 Junction: A Time Domain Ab Initio Study. The Journal of Physical Chemistry Letters. PMID 30818951 DOI: 10.1021/Acs.Jpclett.9B00285  0.367
2019 Xie X, Xiao P, Fang W, Cui G, Thiel W. Probing Photocatalytic Nitrogen Reduction to Ammonia with Water on the Rutile TiO2 (110) Surface by First-Principles Calculations Acs Catalysis. 9: 9178-9187. DOI: 10.1021/Acscatal.9B01551  0.302
2019 Ma L, Fang W, Shen L, Chen X. Regulatory Mechanism and Kinetic Assessment of Energy Transfer Catalysis Mediated by Visible Light Acs Catalysis. 9: 3672-3684. DOI: 10.1021/Acscatal.9B00146  0.403
2019 Fang Y, Peng L, Liu X, Fang W, Cui G. QM/MM nonadiabatic dynamics simulation on ultrafast excited-state relaxation in osmium(II) compounds in solution Computational and Theoretical Chemistry. 1155: 90-100. DOI: 10.1016/J.Comptc.2019.03.025  0.413
2019 Qiao L, Fang W, Long R, Prezhdo OV. Alkali Metals Extend Carrier Lifetimes in Lead Halide Perovskites by Passivating and Eliminating Halide Interstitial Defects. Angewandte Chemie. DOI: 10.1002/Ange.201911615  0.347
2018 Qiao L, Fang W, Long R. Dopants Control of Electron-Hole Recombination in Cesium-Titanium Halide Double Perovskite by Time Domain Ab Initio Simulation: Co-Doping Supersedes Mono-Doping. The Journal of Physical Chemistry Letters. PMID 30472861 DOI: 10.1021/Acs.Jpclett.8B03356  0.345
2018 Liu XY, Xie XY, Fang W, Cui G. Theoretical Insights into Interfacial Electron Transfer between Zinc Phthalocyanine and Molybdenum Disulfide. The Journal of Physical Chemistry. A. PMID 30462514 DOI: 10.1021/Acs.Jpca.8B07816  0.392
2018 Chen WK, Liu XY, Fang W, Dral PO, Cui G. Deep Learning for Nonadiabatic Excited-State Dynamics. The Journal of Physical Chemistry Letters. PMID 30403870 DOI: 10.1021/Acs.Jpclett.8B03026  0.381
2018 Wang YT, Liu XY, Fang WH. Mechanism of the O ( Δ ) generation from the Cl /H O basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation. Journal of Computational Chemistry. PMID 30379329 DOI: 10.1002/Jcc.25713  0.329
2018 Xiao P, Li CX, Fang WH, Cui G, Thiel W. Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes. Journal of the American Chemical Society. PMID 30362731 DOI: 10.1021/Jacs.8B10387  0.414
2018 Li MD, Wong NK, Xiao J, Zhu R, Wu L, Dai S, Chen F, Huang G, Bai X, Geraskina MR, Winter AH, Chen X, Liu Y, Fang WH, Yang D, et al. Dynamics of oxygen-independent photocleavage of blebbistatin as a one-photon blue or two-photon near infrared light-gated hydroxyl radical photocage. Journal of the American Chemical Society. PMID 30269478 DOI: 10.1021/Jacs.8B10235  0.323
2018 Wei Y, Zhou Z, Fang W, Long R. Grain Boundary Facilitates Photocatalytic Reaction in Rutile TiO2 Despite Fast Charge Recombination: A Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. PMID 30247916 DOI: 10.1021/Acs.Jpclett.8B02761  0.384
2018 Gao YJ, Chen WK, Wang ZR, Fang WH, Cui G. QM and ONIOM studies on thermally activated delayed fluorescence of copper(i) complexes in gas phase, solution, and crystal. Physical Chemistry Chemical Physics : Pccp. PMID 30238945 DOI: 10.1039/C8Cp03657H  0.356
2018 He J, Fang WH, Long R. Unravelling the Effects of A Site Cations on Nonradiative Electron-Hole Recombination in Lead Bromide Perovskites: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. PMID 30095268 DOI: 10.1021/Acs.Jpclett.8B02115  0.366
2018 Liu XY, Li ZW, Fang WH, Cui G. Nonadiabatic dynamics simulations on internal conversion and intersystem crossing processes in gold(i) compounds. The Journal of Chemical Physics. 149: 044301. PMID 30068207 DOI: 10.1063/1.5029991  0.402
2018 Zhang J, Wang L, Zhang J, Zhu J, Pan X, Cui Z, Wang J, Fang WH, Li Y. Identifying and Modulating Accidental Fermi Resonance: 2D IR and DFT Study of 4-Azido-L-Phenylalanine. The Journal of Physical Chemistry. B. PMID 30067030 DOI: 10.1021/Acs.Jpcb.8B03887  0.323
2018 Xie BB, Cui CX, Fang WH, Cui G. Photoinduced Curtius rearrangements of fluorocarbonyl azide, FC(O)N: a QM/MM nonadiabatic dynamics simulation. Physical Chemistry Chemical Physics : Pccp. PMID 29998234 DOI: 10.1039/C8Cp02651C  0.405
2018 Wu L, Cao X, Chen X, Fang W, Dolg MF. Mechanistic Insights into Visible-Light Photocatalysis for C(sp3)-H Fluorination by Uranyl. Angewandte Chemie (International Ed. in English). PMID 29984885 DOI: 10.1002/Anie.201806554  0.379
2018 Liu XY, Zhang YH, Fang WH, Cui G. Early-Time Excited-State Relaxation Dynamics of Iridium Compounds: Distinct Roles of Electron and Hole Transfer. The Journal of Physical Chemistry. A. PMID 29874071 DOI: 10.1021/Acs.Jpca.8B04392  0.409
2018 Xiao P, Yang JJ, Fang WH, Cui G. QM/MM studies on ozonolysis of α-humulene and Criegee reactions with acids and water at air-water/acetonitrile interfaces. Physical Chemistry Chemical Physics : Pccp. PMID 29854994 DOI: 10.1039/C8Cp01750F  0.302
2018 Wan M, Gao L, Fang W. Implicit-solvent dissipative particle dynamics force field based on a four-to-one coarse-grained mapping scheme. Plos One. 13: e0198049. PMID 29795682 DOI: 10.1371/Journal.Pone.0198049  0.304
2018 Yang Y, Yang W, Su H, Fang W, Chen X. Mechanistic insights into the photogeneration and quenching of guanine radical cation via one-electron oxidation of G-quadruplex DNA. Physical Chemistry Chemical Physics : Pccp. PMID 29736516 DOI: 10.1039/C8Cp01718B  0.331
2018 Zhang Z, Fang W, Tokina M, Long R, Prezhdo OV. Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis. Nano Letters. PMID 29533630 DOI: 10.1021/Acs.Nanolett.8B00035  0.344
2018 Liu L, Fang W, Long R, Prezhdo OV. Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron-Hole Recombination: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. PMID 29461842 DOI: 10.1021/Acs.Jpclett.8B00177  0.417
2018 Guo WW, Zhang TS, Fang WH, Cui G. QM/MM studies on the excited-state relaxation mechanism of a semisynthetic dTPT3 base. Physical Chemistry Chemical Physics : Pccp. PMID 29388994 DOI: 10.1039/C7Cp08696B  0.401
2018 Yang Y, Fang W, Chen X. Mechanistic insights into the formation of oxenium ions and radical intermediates through the photolysis of phenylhydroxylamine and its derivatives. Physical Chemistry Chemical Physics : Pccp. PMID 29303190 DOI: 10.1039/C7Cp07071C  0.371
2018 Gao L, Xie B, Fang W. Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics Chinese Journal of Chemical Physics. 31: 12-26. DOI: 10.1063/1674-0068/31/Cjcp1712234  0.305
2018 Zhao J, Zhang L, Xie X, Li X, Ma Y, Liu Q, Fang W, Shi X, Cui G, Sun X. Ti3C2Tx (T = F, OH) MXene nanosheets: conductive 2D catalysts for ambient electrohydrogenation of N2 to NH3 Journal of Materials Chemistry. 6: 24031-24035. DOI: 10.1039/C8Ta09840A  0.306
2018 He J, Fang W, Long R, Prezhdo OV. Increased Lattice Stiffness Suppresses Nonradiative Charge Recombination in MAPbI3 Doped with Larger Cations: Time-Domain Ab Initio Analysis Acs Energy Letters. 3: 2070-2076. DOI: 10.1021/Acsenergylett.8B01191  0.338
2018 Yang W, Chen X, Fang W. Nonadiabatic Curve-Crossing Model for the Visible-Light Photoredox Catalytic Generation of Radical Intermediate via a Concerted Mechanism Acs Catalysis. 8: 7388-7396. DOI: 10.1021/Acscatal.8B00601  0.403
2018 Gao Y, Chen W, Zhang T, Fang W, Cui G. Theoretical Studies on Excited-State Properties of Au(III) Emitters with Thermally Activated Delayed Fluorescence Journal of Physical Chemistry C. 122: 27608-27619. DOI: 10.1021/Acs.Jpcc.8B08772  0.39
2018 Jin L, Wang J, Ye W, Fang W, Chen X. Electron Transfer Controls the Photochemical Splitting of Water Mediated by a Titanocene Transition Metal Complex Journal of Physical Chemistry C. 122: 18412-18421. DOI: 10.1021/Acs.Jpcc.8B03317  0.379
2018 Wei Y, Fang W, Fang Q, Long R. Nonadiabatic Molecular Dynamics Simulation of Charge Separation and Recombination at a WS2/QD Heterojunction Journal of Physical Chemistry C. 122: 7041-7050. DOI: 10.1021/Acs.Jpcc.7B10058  0.366
2018 Zhang Z, Liu L, Fang W, Long R, Tokina MV, Prezhdo OV. Plasmon-Mediated Electron Injection from Au Nanorods into MoS2: Traditional versus Photoexcitation Mechanism Chem. 4: 1112-1127. DOI: 10.1016/J.Chempr.2018.02.025  0.376
2018 Gao Y, Wang Z, Chen W, Fang W, Cui G. ONIOM studies on thermally activated delayed fluorescence of copper(I) dimers in crystal Chemical Physics. 515: 692-703. DOI: 10.1016/J.Chemphys.2018.07.016  0.356
2017 Liu XY, Fang YG, Xie BB, Fang WH, Cui G. QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole. The Journal of Chemical Physics. 146: 224302. PMID 29166059 DOI: 10.1063/1.4984589  0.439
2017 Yang Y, Fang W, Long R. Disparity in Photoexcitation Dynamics between Vertical and Lateral MoS2/WSe2 Heterojunctions: Time-Domain Simulation Emphasizes the Importance of Donor-Acceptor Interaction and Band Alignment. The Journal of Physical Chemistry Letters. PMID 29129078 DOI: 10.1021/Acs.Jpclett.7B02779  0.369
2017 Liu XY, Xiao P, Fang WH, 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. PMID 28762255 DOI: 10.1002/Jcc.24897  0.401
2017 Chang XP, Gao YJ, Fang WH, Cui G, Thiel W. QM/MM Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor. Angewandte Chemie (International Ed. in English). PMID 28632317 DOI: 10.1002/Ange.201703487  0.384
2017 Xiao H, Ma L, Fang WH, Chen X. A pOH Jump Driven by N=N Out-of-Plane Motion in the Photo-Isomerization of Water-Solvated Triazabutadiene. The Journal of Physical Chemistry. A. PMID 28598623 DOI: 10.1021/Acs.Jpca.7B04817  0.304
2017 Wei Y, Li L, Fang WH, Long R, Prezhdo OV. Weak Donor-Acceptor Interaction and Interface Polarization Define Photoexcitation Dynamics in the MoS2/TiO2 Composite: Time-Domain Ab Initio Simulation. Nano Letters. PMID 28586230 DOI: 10.1021/Acs.Nanolett.7B00167  0.392
2017 Xiao P, Wang Q, Fang WH, Cui G. Quantum Chemical Investigation on Photochemical Reactions of Nonanoic Acids at Air-Water Interface. The Journal of Physical Chemistry. A. PMID 28513156 DOI: 10.1021/Acs.Jpca.7B03123  0.34
2017 Chang XP, Xiao P, Han J, Fang WH, Cui G. A theoretical study of the light-induced cross-linking reaction of 5-fluoro-4-thiouridine with thymine. Physical Chemistry Chemical Physics : Pccp. PMID 28498381 DOI: 10.1039/C7Cp01511A  0.396
2017 Lin H, Chang X, Yan D, Fang WH, Cui G. Tuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical study. Chemical Science. 8: 2086-2090. PMID 28451328 DOI: 10.1039/C6Sc04354B  0.378
2017 Xie B, Cui G, Fang WH. Multiple-state nonadiabatic dynamics simulation of photoisomerization of acetylacetone with the direct ab initio QTMF approach. Journal of Chemical Theory and Computation. PMID 28437107 DOI: 10.1021/Acs.Jctc.7B00153  0.387
2017 Zhang Q, Wu L, Cao X, Chen X, Fang W, Dolg M. Energy Resonance Crossing Controls the Photoluminescence of Europium Antenna Probes. Angewandte Chemie (International Ed. in English). PMID 28374566 DOI: 10.1002/Anie.201701575  0.309
2017 Zhang TS, Xue JD, Zheng X, Xie BB, Fang WH. Short-time dynamics and decay mechanism of 2(1H)-pyridinone upon excitation to the light-absorbing S4(2(1) The Journal of Chemical Physics. 146: 114305. PMID 28330344 DOI: 10.1063/1.4977763  0.404
2017 Xie BB, Liu XY, Fang Q, Fang WH, Cui G. The Position of the N Atom Plays a Significant Role for Excited-State Decay of Heterocycles. The Journal of Physical Chemistry Letters. PMID 28196326 DOI: 10.1021/Acs.Jpclett.6B02897  0.389
2017 Long R, Casanova D, Fang WH, Prezhdo OV. Donor-Acceptor Interaction Determines the Mechanism of Photo-Induced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding. Journal of the American Chemical Society. PMID 28125783 DOI: 10.1021/Jacs.6B09598  0.397
2017 Xie X, Wang Q, Fang W, Cui G. DFT Study on Reaction Mechanism of Nitric Oxide to Ammonia and Water on a Hydroxylated Rutile TiO2(110) Surface The Journal of Physical Chemistry C. 121: 16373-16380. DOI: 10.1021/Acs.Jpcc.7B04811  0.326
2017 Long R, Fang W, Prezhdo OV. Strong Interaction at the Perovskite/TiO2 Interface Facilitates Ultrafast Photoinduced Charge Separation: A Nonadiabatic Molecular Dynamics Study The Journal of Physical Chemistry C. 121: 3797-3806. DOI: 10.1021/Acs.Jpcc.6B12921  0.36
2017 Li C, Xiao P, Fang W, Cui G. Excited-state proton transfer induced [4 + 2] and [4 + 4] photocycloaddition reactions of an oxazoline: Mechanism and selectivity Journal of Photochemistry and Photobiology a-Chemistry. 355: 256-266. DOI: 10.1016/J.Jphotochem.2017.09.014  0.436
2017 Liu X, Cui G, Fang W. Three-state conical intersection optimization methods: development and implementation at QM/MM level Theoretical Chemistry Accounts. 136: 8. DOI: 10.1007/S00214-016-2029-Z  0.325
2017 Long R, Prezhdo OV, Fang W. Nonadiabatic charge dynamics in novel solar cell materials Wiley Interdisciplinary Reviews: Computational Molecular Science. 7: e1305. DOI: 10.1002/Wcms.1305  0.342
2017 Wu L, Ouyang B, Zhao Y, Xue J, Zheng X, Xie B, Fang W. Nonadiabatic decay dynamics of phthalide from the light-absorbing S3(ππ*) state-resonance Raman spectroscopy and CASSCF study Journal of Raman Spectroscopy. 48: 1201-1211. DOI: 10.1002/Jrs.5208  0.421
2016 Wang YT, Liu XY, Cui G, Fang WH, Thiel W. Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation. Angewandte Chemie (International Ed. in English). PMID 27709760 DOI: 10.1002/Anie.201607373  0.403
2016 Chang XP, Zheng Y, Cui G, Fang WH, Thiel W. Photocycloaddition reaction of atropisomeric maleimides: mechanism and selectivity. Physical Chemistry Chemical Physics : Pccp. PMID 27545206 DOI: 10.1039/C6Cp04919B  0.412
2016 Long R, Fang WH, Prezhdo OV. Moderate Humidity Delays Electron-Hole Recombination in Hybrid Organic-Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments. The Journal of Physical Chemistry Letters. PMID 27485025 DOI: 10.1021/Acs.Jpclett.6B01412  0.406
2016 Xia SH, Fang WH, Cui G, Daniel C. A theoretical study of ruthenium complexes with 2,2'-biimidazole-like ligands: structural, optical and emissive properties. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 27454575 DOI: 10.1039/C6Pp00148C  0.375
2016 Wang H, Fang WH, Chen X. Mechanism of the Enantioselective Intramolecular [2+2] Photocycloaddition Reaction of Coumarin Catalyzed by a Chiral Lewis Acid: A Comparison with Enone Substrates. The Journal of Organic Chemistry. PMID 27322795 DOI: 10.1021/Acs.Joc.6B00980  0.367
2016 Long R, Guo M, Liu L, Fang W. Nonradiative Relaxation of Photoexcited Black Phosphorus Is Reduced by Stacking with MoS2: A Time Domain ab Initio Study. The Journal of Physical Chemistry Letters. 1830-1835. PMID 27132486 DOI: 10.1021/Acs.Jpclett.6B00757  0.341
2016 Liu L, Fang WH. New insights into photodissociation dynamics of cyclobutanone from the AIMS dynamic simulation. The Journal of Chemical Physics. 144: 144317. PMID 27083731 DOI: 10.1063/1.4945782  0.388
2016 Long R, Fang W, Akimov AV. Nonradiative Electron-Hole Recombination Rate is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study. The Journal of Physical Chemistry Letters. PMID 26821943 DOI: 10.1021/Acs.Jpclett.6B00001  0.323
2015 Xie B, Liu L, Cui G, Fang WH, Cao J, Feng W, Li XQ. Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N2CO photodissociation. The Journal of Chemical Physics. 143: 194107. PMID 26590527 DOI: 10.1063/1.4935800  0.388
2015 Jiang J, Zhang TS, Xue JD, Zheng X, Cui G, Fang WH. Short-time dynamics of 2-thiouracil in the light absorbing S2(ππ(∗)) state. The Journal of Chemical Physics. 143: 175103. PMID 26547183 DOI: 10.1063/1.4935047  0.424
2015 Wang H, Cao X, Chen X, Fang W, Dolg M. Regulatory Mechanism of the Enantioselective Intramolecular Enone [2+2] Photocycloaddition Reaction Mediated by a Chiral Lewis Acid Catalyst Containing Heavy Atoms. Angewandte Chemie (International Ed. in English). PMID 26437573 DOI: 10.1002/Anie.201505931  0.328
2015 Liu L, Cui G, Fang WH. 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. 100: 255-84. PMID 26415847 DOI: 10.1016/Bs.Apcsb.2015.07.002  0.304
2015 Dai J, Han J, Chen X, Fang W, Ma J, Phillips DL. Water-assisted self-photoredox of 2-(1-hydroxyethyl)-9,10-anthraquinone through a triplet excited state intra-molecular proton transfer pathway. Physical Chemistry Chemical Physics : Pccp. PMID 26411370 DOI: 10.1039/C5Cp03442F  0.406
2015 Chang XP, Cui G, Fang WH, Thiel W. Mechanism for the nonadiabatic photooxidation of benzene to phenol: orientation-dependent proton-coupled electron transfer. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 933-7. PMID 25630997 DOI: 10.1002/Cphc.201402897  0.441
2015 Ding W, Fang W, 柴之芳, 王东琪, Chai Z, Wang D. Performance of Twelve Density Functional Theory Methods in the Characterization of Three Trivalent Uranium Complexes Acta Physico-Chimica Sinica. 31: 1283-1301. DOI: 10.3866/Pku.Whxb201504291  0.34
2014 Wang H, Chen X, Fang W. Excited-state proton coupled electron transfer between photolyase and the damaged DNA through water wire: a photo-repair mechanism. Physical Chemistry Chemical Physics : Pccp. 16: 25432-41. PMID 25341360 DOI: 10.1039/C4Cp04130E  0.38
2014 Ouyang B, Xue JD, Zheng X, Xie BB, Fang WH. Decay dynamics of α,β-carboxylic methyl esters (CH3OCOCH:CHR) in the lower-lying excited states--resonance Raman and complete active space self-consistent field calculation study. The Journal of Chemical Physics. 141: 134312. PMID 25296811 DOI: 10.1063/1.4896999  0.381
2014 Wei L, Wang H, Chen X, Fang W, Wang H. A comprehensive study of isomerization and protonation reactions in the photocycle of the photoactive yellow protein. Physical Chemistry Chemical Physics : Pccp. 16: 25263-72. PMID 25195953 DOI: 10.1039/C4Cp03495C  0.4
2014 Zhang Q, Chen X, Cui G, Fang WH, Thiel W. Concerted asynchronous hula-twist photoisomerization in the S65T/H148D mutant of green fluorescent protein. Angewandte Chemie (International Ed. in English). 53: 8649-53. PMID 25044736 DOI: 10.1002/Anie.201405303  0.312
2014 Cui G, Guan PJ, Fang WH. Photoinduced proton transfer and isomerization in a hydrogen-bonded aromatic azo compound: a CASPT2//CASSCF study. The Journal of Physical Chemistry. A. 118: 4732-9. PMID 24940848 DOI: 10.1021/Jp503865Y  0.404
2014 Ouyang B, Xue JD, Zheng X, Fang WH. Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: resonance Raman and complete active space self-consistent field calculation study. The Journal of Chemical Physics. 140: 194305. PMID 24852536 DOI: 10.1063/1.4875807  0.406
2014 Hou C, Liu YJ, Ferré N, Fang WH. Understanding bacterial bioluminescence: a theoretical study of the entire process, from reduced flavin to light emission. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 7979-86. PMID 24825310 DOI: 10.1002/Chem.201400253  0.35
2014 Liu L, Xia S, Fang WH. Photodecarbonylation mechanism of cyclopropenone in the gas phase: electronic structure calculation and AIMS dynamics simulation. The Journal of Physical Chemistry. A. 118: 8977-85. PMID 24742337 DOI: 10.1021/Jp5019923  0.42
2014 Chen X, Fang W, Wang H. Slow deactivation channels in UV-photoexcited adenine DNA. Physical Chemistry Chemical Physics : Pccp. 16: 4210-9. PMID 24452764 DOI: 10.1039/C3Cp55020F  0.415
2014 Feng W, Xu L, Li X, Fang W, Yan Y. Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture Aip Advances. 4: 077131. DOI: 10.1063/1.4891821  0.311
2014 Xie Z, Liao W, Cao J, Guo L, Verpoort F, Fang W. Mechanistic Insight into the Rhodium-Catalyzed O–H Insertion Reaction: A DFT Study Organometallics. 33: 2448-2456. DOI: 10.1021/Om401092H  0.314
2014 Wang X, Liu L, Fang W, Chen X. Theoretical insight towards the photo-dissociation dynamics of O3–H2O complex: Deep understanding the source of atmospheric hydroxyl radical Chemical Physics Letters. 608: 95-101. DOI: 10.1016/J.Cplett.2014.05.083  0.356
2014 Guan PJ, Fang WH. The combined CASPT2 and CASSCF studies on photolysis of 3-thienyldiazomethane and subsequent reactions Theoretical Chemistry Accounts. 133: 1-8. DOI: 10.1007/S00214-014-1532-3  0.372
2014 Xu Z, Pan S, Yang Y, Xue J, Zheng X, Xie B, Fang W. Decay Dynamics of 3‐methyl‐3‐pentene‐2‐one from the light absorbing S2(ππ*) state ‐ Resonance Raman Spectroscopy and CASSCF Study Journal of Raman Spectroscopy. 45: 438-447. DOI: 10.1002/Jrs.4476  0.393
2014 Yang Y, Pan S, Xue JD, Zheng X, Fang WH, Phillips DL. Structural dynamics of 4-cyanobenzaldehyde in S2(ππ* ) state Journal of Raman Spectroscopy. 45: 105-113. DOI: 10.1002/Jrs.4420  0.359
2013 Fang Q, Shen L, Fang WH. Synchronous concerted multiple-body photodissociation of oxalyl chloride explored by ab initio-based dynamics simulations. The Journal of Chemical Physics. 139: 024310. PMID 23862946 DOI: 10.1063/1.4812783  0.368
2013 Chen X, Zhang Q, Xu Y, Fang W, Phillips DL. Water-assisted self-photoredox of 3-(hydroxymethyl)benzophenone: an unusual photochemistry reaction in aqueous solution. The Journal of Organic Chemistry. 78: 5677-84. PMID 23672423 DOI: 10.1021/Jo4008783  0.389
2013 Liang G, Liu C, Hao H, Zu L, Fang W. Laser-induced fluorescence of isobutoxy in competition with ground state decomposition. The Journal of Physical Chemistry. A. 117: 13229-35. PMID 23617708 DOI: 10.1021/Jp4016239  0.387
2013 Cao J, Liu LH, Fang WH, Xie ZZ, Zhang Y. Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic dynamics simulation: a comparative investigation of the isomerization in the gas and solution phases. The Journal of Chemical Physics. 138: 134306. PMID 23574226 DOI: 10.1063/1.4798642  0.34
2013 Cui G, Fang WH. State-specific heavy-atom effect on intersystem crossing processes in 2-thiothymine: a potential photodynamic therapy photosensitizer. The Journal of Chemical Physics. 138: 044315. PMID 23387592 DOI: 10.1063/1.4776261  0.436
2013 Dou Y, Liu Z, Yuan S, Zhang W, Tang H, Zhao J, Fang W, Lo GV. Dynamics of laser-excited stacked adenines: semiclassical simulations. International Journal of Biological Macromolecules. 52: 358-67. PMID 23085136 DOI: 10.1016/J.Ijbiomac.2012.10.006  0.367
2013 Han J, Shen L, Chen X, Fang W. Phosphorescent mechanism for single-dopant white OLED of FPt: electronic structure and electron exchange-induced energy transfer Journal of Materials Chemistry C. 1: 4227-4235. DOI: 10.1039/C3Tc30692E  0.401
2012 Ding W, Fang W, Chai Z, Wang D. Trivalent Uranium Complex As a Catalyst to Promote the Functionalization of Carbon Dioxide and Carbon Disulfide: A Computational Mechanistic Study Journal of Chemical Theory and Computation. 8: 3605-3617. PMID 26593006 DOI: 10.1021/Ct300075N  0.338
2012 Jiao T, Gao L, Chen X, Fang W. The folding dynamics and infrared spectra of a photocleaved tetrapeptide predicted by theoretical simulations. The Journal of Physical Chemistry. B. 116: 14318-23. PMID 23181802 DOI: 10.1021/Jp311286K  0.381
2012 Ai YJ, Liao RZ, Fang WH, Luo Y. Theoretical studies on the isomerization mechanism of the ortho-green fluorescent protein chromophore. Physical Chemistry Chemical Physics : Pccp. 14: 13409-14. PMID 22941238 DOI: 10.1039/C2Cp41959A  0.417
2012 Yue L, Liu YJ, Fang WH. Mechanistic insight into the chemiluminescent decomposition of firefly dioxetanone. Journal of the American Chemical Society. 134: 11632-9. PMID 22720977 DOI: 10.1021/Ja302979T  0.432
2012 Chen Y, Han J, Fang WH. Mechanism of water oxidation to molecular oxygen with osmocene as photocatalyst: a theoretical study. Inorganic Chemistry. 51: 4938-46. PMID 22486253 DOI: 10.1021/Ic202097C  0.344
2012 Chen SL, Li ZS, Fang WH. Theoretical investigation of astacin proteolysis. Journal of Inorganic Biochemistry. 111: 70-9. PMID 22484502 DOI: 10.1016/J.Jinorgbio.2012.02.029  0.368
2012 Zhang X, Guo X, Chen Y, Tang Y, Lei M, Fang W. Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study. Physical Chemistry Chemical Physics : Pccp. 14: 6003-12. PMID 22441438 DOI: 10.1039/C2Cp23936A  0.305
2012 Wu Q, Liang G, Zu L, Fang W. Vibrationally resolved LIF spectrum of tertiary methylcyclohexoxy radical. The Journal of Physical Chemistry. A. 116: 3156-62. PMID 22380640 DOI: 10.1021/Jp211888C  0.4
2012 Lin J, Wu Q, Liang G, Zu L, Fang W. Jet-cooled laser-induced fluorescence spectroscopy of methylcyclohexoxy radicals Rsc Advances. 2: 583-589. DOI: 10.1039/C1Ra00216C  0.34
2012 Guo J, Liu C, Xie B, Zhao Y, Pei K, Wang H, Zheng X, Ai Y, Chen X, Fang W, Yeung CS. 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. 43: 1477-1486. DOI: 10.1002/Jrs.4074  0.422
2011 Chen SF, Liu YJ, Navizet I, Ferré N, Fang WH, Lindh R. Systematic Theoretical Investigation on the Light Emitter of Firefly. Journal of Chemical Theory and Computation. 7: 798-803. PMID 26596309 DOI: 10.1021/Ct200045Q  0.362
2011 Shen L, Liu L, Cao J, Fang WH. Insights into mechanistic photodissociation of chloroacetone from a combination of electronic structure calculation and molecular dynamics simulation. The Journal of Chemical Physics. 135: 194305. PMID 22112080 DOI: 10.1063/1.3660356  0.394
2011 Yuan S, Zhang W, Liu L, Dou Y, Fang W, Lo GV. Detailed mechanism for photoinduced cytosine dimerization: a semiclassical dynamics simulation. The Journal of Physical Chemistry. A. 115: 13291-7. PMID 21988470 DOI: 10.1021/Jp207550A  0.377
2011 Xu Y, Chen X, Fang WH, Phillips DL. pH- and wavelength-dependent photodecarboxylation of ketoprofen. Organic Letters. 13: 5472-5. PMID 21936485 DOI: 10.1021/Ol202182K  0.342
2011 Cui G, Fang W. Ab initio trajectory surface-hopping study on ultrafast deactivation process of thiophene. Journal of Physical Chemistry A. 115: 11544-11550. PMID 21928804 DOI: 10.1021/Jp206893N  0.39
2011 Ai YJ, Liao RZ, Chen SL, Hua WJ, Fang WH, Luo Y. Repair of DNA Dewar photoproduct to (6-4) photoproduct in (6-4) photolyase. The Journal of Physical Chemistry. B. 115: 10976-82. PMID 21834563 DOI: 10.1021/Jp204128K  0.312
2011 Cui G, Sun Z, Fang W. Adiabatic and nonadiabatic bond cleavages in Norrish type I reaction. The Journal of Physical Chemistry. A. 115: 10146-53. PMID 21823611 DOI: 10.1021/Jp2053025  0.386
2011 Liu L, Yuan S, Fang WH, Zhang Y. Probing highly efficient photoisomerization of a bridged azobenzene by a combination of CASPT2//CASSCF calculation with semiclassical dynamics simulation. The Journal of Physical Chemistry. A. 115: 10027-34. PMID 21786808 DOI: 10.1021/Jp203704X  0.36
2011 Zhang B, Xu J, Li Y, Du W, Fang W. Molecular dynamics simulation of carboxy and deoxy human cytoglobin in solution. Journal of Inorganic Biochemistry. 105: 949-56. PMID 21536007 DOI: 10.1016/J.Jinorgbio.2011.03.018  0.3
2011 Kuş N, Ai YJ, Fang WH, Fausto R. Photorotamerization of matrix-isolated acrylic acid revisited. The Journal of Chemical Physics. 134: 154306. PMID 21513386 DOI: 10.1063/1.3580280  0.401
2011 Cui G, Fang W. Channels to Singlet and Triplet Phenylcarbenes in Phenyldiazomethane: A CASSCF and MRCI Study Chemphyschem. 12: 1689-1696. PMID 21506234 DOI: 10.1002/Cphc.201100025  0.39
2011 Cui G, Fang W. Mechanistic photodissociation of glycolaldehyde: insights from ab initio and RRKM calculations. Chemphyschem. 12: 1351-1357. PMID 21472960 DOI: 10.1002/Cphc.201000968  0.407
2011 Cui G, Fang W. Ab initio based surface-hopping dynamics study on ultrafast internal conversion in cyclopropanone. Journal of Physical Chemistry A. 115: 1547-1555. PMID 21322652 DOI: 10.1021/Jp110632G  0.367
2011 Cao J, Fang Q, Fang WH. Photoisomerization mechanism of 4-methylpyridine explored by electronic structure calculations and nonadiabatic dynamics simulations. The Journal of Chemical Physics. 134: 044307. PMID 21280725 DOI: 10.1063/1.3547207  0.376
2011 Shen L, Fang WH. The reactivity of the 1,4-biradical formed by Norrish type reactions of aqueous valerophenone: a QM/MM-based FEP study. The Journal of Organic Chemistry. 76: 773-9. PMID 21222478 DOI: 10.1021/Jo101785Z  0.378
2011 Lin J, Zu L, Fang W. Conformation and spectroscopy study of cycloheptoxy radical. The Journal of Physical Chemistry. A. 115: 274-9. PMID 21166400 DOI: 10.1021/Jp108825P  0.37
2011 Ai Y, Cui G, Fang Q, Fang W, Luo Y. 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. 111: 2366-2377. DOI: 10.1002/Qua.22524  0.335
2010 Ai YJ, Liao RZ, Chen SF, Luo Y, Fang WH. Theoretical studies on photoisomerizations of (6-4) and Dewar photolesions in DNA. The Journal of Physical Chemistry. B. 114: 14096-102. PMID 20961081 DOI: 10.1021/Jp107873W  0.371
2010 Chen X, Ma C, Phillips DL, Fang WH. A case of fast photocyclization: the model of a downhill ladder reaction pathway for the bichromophoric phototrigger 3',5'-dimethoxybenzoin acetate. Organic Letters. 12: 5108-11. PMID 20945852 DOI: 10.1021/Ol102208S  0.398
2010 Wu XF, Zheng X, Wang HG, Zhao YY, Guan X, Phillips DL, Chen X, Fang W. A resonance Raman spectroscopic and CASSCF investigation of the Franck-Condon region structural dynamics and conical intersections of thiophene. The Journal of Chemical Physics. 133: 134507. PMID 20942546 DOI: 10.1063/1.3480361  0.334
2010 Ai YJ, Zhang F, Cui GL, Luo Y, Fang WH. Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: similarities and differences. The Journal of Chemical Physics. 133: 064302. PMID 20707565 DOI: 10.1063/1.3464485  0.406
2010 Cui G, Fang W, Yang W. Efficient construction of nonorthogonal localized molecular orbitals in large systems. The Journal of Physical Chemistry. A. 114: 8878-83. PMID 20550205 DOI: 10.1021/Jp1027838  0.357
2010 Peng J, Zu L, Fang W, Huang L, Wang Y, He D. Selective cleavage of protonated penetratin and its substitutes under low-energy collision-induced dissociation condition. Journal of Mass Spectrometry : Jms. 45: 627-34. PMID 20527031 DOI: 10.1002/Jms.1748  0.327
2010 Cui G, Ding L, Feng F, Liu Y, Fang W. Insights into mechanistic photochemistry of urea. The Journal of Chemical Physics. 132: 194308. PMID 20499964 DOI: 10.1063/1.3397067  0.401
2010 Chen X, Gao L, Fang W, Phillips DL. Theoretical insight into the photodegradation of a disulfide bridged cyclic tetrapeptide in solution and subsequent fast unfolding-refolding events. The Journal of Physical Chemistry. B. 114: 5206-14. PMID 20349927 DOI: 10.1021/Jp1003616  0.401
2010 Fang Q, Han J, Jiang J, Chen X, Fang W. The conical intersection dominates the generation of tropospheric hydroxyl radicals from NO2 and H2O. The Journal of Physical Chemistry. A. 114: 4601-8. PMID 20235498 DOI: 10.1021/Jp911455R  0.351
2010 Ding L, Fang WH. Exploring photoinduced decarboxylation mechanism of o-acetylphenylacetic acid from the combined CASSCF and DFT studies. The Journal of Organic Chemistry. 75: 1630-6. PMID 20128620 DOI: 10.1021/Jo902593S  0.379
2010 Cui G, Zhang F, Fang W. Insights into the mechanistic photodissociation of methyl formate. The Journal of Chemical Physics. 132: 034306. PMID 20095738 DOI: 10.1063/1.3297892  0.396
2010 Zhang F, Ai YJ, Luo Y, Fang WH. Nonadiabatic histidine dissociation of hexacoordinate heme in neuroglobin protein. The Journal of Physical Chemistry. A. 114: 1980-4. PMID 20050619 DOI: 10.1021/Jp909887D  0.376
2010 Cui G, Fang W, Yang W. Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals. Physical Chemistry Chemical Physics : Pccp. 12: 416-21. PMID 20023819 DOI: 10.1039/B916688B  0.358
2010 Navizet I, Liu YJ, Ferré N, Xiao HY, Fang WH, Lindh R. Color-tuning mechanism of firefly investigated by multi-configurational perturbation method. Journal of the American Chemical Society. 132: 706-12. PMID 20014859 DOI: 10.1021/Ja908051H  0.326
2010 Cui G, Ai Y, Fang W. Conical intersection is responsible for the fluorescence disappearance below 365 nm in cyclopropanone Journal of Physical Chemistry A. 114: 730-734. PMID 19873995 DOI: 10.1021/Jp908936U  0.346
2010 Tang H, Li H, Dou Y, Fang W. Cage opening and fragmentation of C60 fullerene induced by an ultrashort laser pulse Molecular Simulation. 36: 986-991. DOI: 10.1080/08927022.2010.498827  0.313
2010 Zhang W, Yuan S, Li A, Dou Y, Zhao J, Fang W. Photoinduced Thymine Dimerization Studied by Semiclassical Dynamics Simulation Journal of Physical Chemistry C. 114: 5594-5601. DOI: 10.1021/Jp907290F  0.349
2009 Ding L, Shen L, Chen XB, Fang WH. Solvent effects on photoreactivity of valerophenone: a combined QM and MM study. The Journal of Organic Chemistry. 74: 8956-62. PMID 19950879 DOI: 10.1021/Jo902080Z  0.403
2009 Fang Q, Zhang F, Shen L, Fang WH, Luo Y. Photodissociation of phosgene: Theoretical evidence for the ultrafast and synchronous concerted three-body process. The Journal of Chemical Physics. 131: 164306. PMID 19894946 DOI: 10.1063/1.3253048  0.421
2009 Chen S, Fang WH. Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations. The Journal of Chemical Physics. 131: 054306. PMID 19673561 DOI: 10.1063/1.3196176  0.425
2009 Xiao Y, Zu L, Zhang E, Peng J, Huang L, He D, Fang W. Dissociation of protonated peptides containing adjacent arginines. Journal of Biomolecular Structure & Dynamics. 27: 209-20. PMID 19583446 DOI: 10.1080/07391102.2009.10507310  0.313
2009 Zhang F, Ai YJ, Luo Y, Fang WH. Nonradiative decay of the lowest excited singlet state of 2-aminopyridine is considerably faster than the radiative decay. The Journal of Chemical Physics. 130: 144315. PMID 19368453 DOI: 10.1063/1.3113664  0.399
2009 Ding L, Chen X, Fang WH. Ultrafast asynchronous concerted excited-state intramolecular proton transfer and photodecarboxylation of o-acetylphenylacetic acid explored by combined CASPT2 and CASSCF studies. Organic Letters. 11: 1495-8. PMID 19254001 DOI: 10.1021/Ol9001043  0.394
2009 Chen SL, Fang WH, Himo F. Reaction mechanism of the binuclear zinc enzyme glyoxalase II - A theoretical study. Journal of Inorganic Biochemistry. 103: 274-81. PMID 19062100 DOI: 10.1016/J.Jinorgbio.2008.10.016  0.374
2009 Feng F, Wang H, Fang W, Yu J. Can Semiempirical Quantum Models Calculate The Binding Energy Of Hydrogen Bonding For Biological Systems Journal of Theoretical and Computational Chemistry. 8: 691-711. DOI: 10.1142/S0219633609005015  0.325
2009 Chen Y, Tang Y, Liu S, Lei M, Fang W. Mechanism and Influence of Acid in Hydrogenation of Ketones by η6-Arene/N-Tosylethylenediamine Ruthenium(II) Organometallics. 28: 2078-2084. DOI: 10.1021/Om8012212  0.306
2008 Li J, Ai YJ, Xie ZZ, Fang WH. How CO binds to hexacoordinated heme in neuroglobin protein. The Journal of Physical Chemistry. B. 112: 8715-23. PMID 18582010 DOI: 10.1021/Jp711919F  0.35
2008 Liu Y, Xiao H, Sun M, Fang W. Spin-orbit Ab initio investigation of the photodissociation of dibromomethane in the gas and solution phases. Journal of Computational Chemistry. 29: 2513-9. PMID 18470968 DOI: 10.1002/Jcc.21008  0.365
2008 Liao RZ, Ding WJ, Yu JG, Fang WH, Liu RZ. Theoretical studies on pyridoxal 5'-phosphate-dependent transamination of alpha-amino acids. Journal of Computational Chemistry. 29: 1919-29. PMID 18366019 DOI: 10.1002/Jcc.20958  0.339
2008 Liu YJ, Tian YC, Fang WH. Spin-orbit ab initio investigation of the photolysis of o-, m-, and p-bromotoluene. The Journal of Chemical Physics. 128: 064307. PMID 18282038 DOI: 10.1063/1.2837464  0.338
2008 Fang WH. Ab initio determination of dark structures in radiationless transitions for aromatic carbonyl compounds Accounts of Chemical Research. 41: 452-457. PMID 18251513 DOI: 10.1021/Ar700205F  0.301
2008 Ming X, Fang WH. Mechanistic photodissociation of CO-ligated neuroglobin and subsequent rebinding processes: a theoretical study. The Journal of Physical Chemistry. B. 112: 990-6. PMID 18171043 DOI: 10.1021/Jp076419U  0.401
2008 XIAO H, LIU Y, FANG W, LIU R, SHIOTANI M. HYPERFINE COUPLING CONSTANTS OF FLUORINATED BENZENE RADICAL CATIONS: A DFT B3LYP AND MP2 STUDY Journal of Theoretical and Computational Chemistry. 7: 879-887. DOI: 10.1142/S0219633608004180  0.378
2007 Xiao HY, Liu YJ, Fang WH. Multireference theoretical investigation on selectivity of the bond fissions in photodissociation of acetyl cyanide. The Journal of Chemical Physics. 127: 244313. PMID 18163681 DOI: 10.1063/1.2814169  0.36
2007 Jiang XL, Pei KM, Wang HG, Zheng X, Fang WH, Phillips DL. Resonance Raman intensity analysis of the excited-state proton-transfer dynamics of 2-hydroxybenzaldehyde in the charge-transfer/proton-transfer absorption band. The Journal of Physical Chemistry. A. 111: 13182-92. PMID 18031023 DOI: 10.1021/Jp0750506  0.338
2007 Chen SL, Fang WH. Insights into mechanistic photodissociation of acetyl chloride by ab initio calculations and molecular dynamics simulations. The Journal of Physical Chemistry. A. 111: 9355-61. PMID 17683127 DOI: 10.1021/Jp073875+  0.368
2007 Tian YC, Liu YJ, Fang WH. Theoretical investigation on o-, m-, and p-chlorotoluene photodissociations at 193 and 266 nm. The Journal of Chemical Physics. 127: 044309. PMID 17672692 DOI: 10.1063/1.2755960  0.321
2007 Xiao HY, Cao J, Liu YJ, Fang WH, Tachikawa H, Shiotani M. Structures and cis-to-trans photoisomerization of hexafluoro-1,3-butadiene radical cation: electron spin resonance and computational studies. The Journal of Physical Chemistry. A. 111: 5192-200. PMID 17523606 DOI: 10.1021/Jp070672C  0.355
2007 Liao RZ, Ding WJ, Yu JG, Fang WH, Liu RZ. Water-assisted transamination of glycine and formaldehyde. The Journal of Physical Chemistry. A. 111: 3184-90. PMID 17394297 DOI: 10.1021/Jp070130V  0.359
2007 Chen SL, Fang WH, Himo F. Theoretical study of the phosphotriesterase reaction mechanism. The Journal of Physical Chemistry. B. 111: 1253-5. PMID 17253743 DOI: 10.1021/Jp068500N  0.369
2007 Xiao H, Liu Y, Fang W. Density functional theory investigation of the photodissociation channels of acetophenone Journal of Molecular Structure-Theochem. 802: 99-103. DOI: 10.1016/J.Theochem.2006.09.018  0.346
2007 Xiao H, Liu Y, Yu J, Fang W. Spin–orbit ab initio investigation of the photodissociation of CH2Cl2 Chemical Physics Letters. 436: 75-79. DOI: 10.1016/J.Cplett.2007.01.053  0.349
2007 Lin L, Zu L, Fang W, Yu J, Liu R. Theoretical Study of the Low-Lying Excited States of Butoxy Radicals and Non-Radiative Decay Routes Chinese Journal of Chemistry. 25: 1467-1473. DOI: 10.1002/Cjoc.200790271  0.403
2007 Cao J, Liu Y, Fang W. Multireference Calculation of the Photodissociation of Benzyl Chloride Chinese Journal of Chemistry. 25: 145-148. DOI: 10.1002/Cjoc.200790029  0.421
2006 Zhang F, Ding WJ, Fang WH. Combined nonadiabatic transition-state theory and ab initio molecular dynamics study on selectivity of the alpha and beta bond fissions in photodissociation of bromoacetyl chloride. The Journal of Chemical Physics. 125: 184305. PMID 17115750 DOI: 10.1063/1.2371044  0.353
2006 Cui GL, Li QS, Zhang F, Fang WH, Yu JG. Combined CASSCF and MR-CI study on photoinduced dissociation and isomerization of acryloyl chloride. The Journal of Physical Chemistry. A. 110: 11839-46. PMID 17048815 DOI: 10.1021/Jp063457P  0.418
2006 Tian YC, Fang WH. Solvent effects on the photodissociation of formic acid: a theoretical study. The Journal of Physical Chemistry. A. 110: 11704-10. PMID 17034164 DOI: 10.1021/Jp063967J  0.354
2006 Lin L, Ding WJ, Fang WH, Liu RZ. Insights into the photochemical processes of ClC(O)SCl from ab initio calculations. The Journal of Physical Chemistry. A. 110: 8744-9. PMID 16836436 DOI: 10.1021/Jp054497G  0.382
2006 Cao X, Li Q, Moritz A, Xie Z, Dolg M, Chen X, Fang W. Density functional theory studies of actinide(III) motexafins (An-Motex2+, An = Ac, Cm, Lr). Structure, stability, and comparison with lanthanide(III) motexafins. Inorganic Chemistry. 45: 3444-51. PMID 16602805 DOI: 10.1021/Ic052128T  0.315
2006 Chen XB, Fang WH, Phillips DL. Theoretical studies of the photochemical dynamics of acetylacetone: isomerzation, dissociation, and dehydration reactions. The Journal of Physical Chemistry. A. 110: 4434-41. PMID 16571047 DOI: 10.1021/Jp057306I  0.42
2006 Li QS, Zhang F, Fang WH, Yu JG. Probing mechanistic photochemistry of glyoxal in the gas phase by ab initio calculations of potential-energy surfaces and adiabatic and nonadiabatic rates. The Journal of Chemical Physics. 124: 054324. PMID 16468886 DOI: 10.1063/1.2165179  0.417
2006 Chen SL, Fang WH. Insights into photodissociation dynamics of propionyl chloride from ab initio calculations and molecular dynamics simulations. The Journal of Physical Chemistry. A. 110: 944-50. PMID 16419994 DOI: 10.1021/Jp0547257  0.446
2006 Yin S, Peng Q, Shuai Z, Fang W, Wang Y, Luo Y. Aggregation-enhanced luminescence and vibronic coupling of silole molecules from first principles Physical Review B. 73: 205409. DOI: 10.1103/Physrevb.73.205409  0.352
2005 Li J, Zhang F, Fang WH. Probing photophysical and photochemical processes of benzoic acid from ab initio calculations. The Journal of Physical Chemistry. A. 109: 7718-24. PMID 16834147 DOI: 10.1021/Jp052837S  0.409
2005 Li QS, Fang WH, Yu JG. Theoretical studies of proton-transfer reactions of 2-hydroxypyridine--(H2O)n (n = 0-2) in the ground and excited states. The Journal of Physical Chemistry. A. 109: 3983-90. PMID 16833720 DOI: 10.1021/Jp044498T  0.388
2005 Lin L, Zhang F, Ding WJ, Fang WH, Liu RZ. Striving to understand the photophysics and photochemistry of thiophosgene: a combined CASSCF and MR-CI study. The Journal of Physical Chemistry. A. 109: 554-61. PMID 16833379 DOI: 10.1021/Jp046000T  0.411
2005 Yu G, Yin S, Liu Y, Chen J, Xu X, Sun X, Ma D, Zhan X, Peng Q, Shuai Z, Tang B, Zhu D, Fang W, Luo Y. Structures, electronic states, photoluminescence, and carrier transport properties of 1,1-disubstituted 2,3,4,5-tetraphenylsiloles. Journal of the American Chemical Society. 127: 6335-46. PMID 15853340 DOI: 10.1021/Ja044628B  0.375
2005 Ding W, Ni L, Fang W, Yu J. Theoretical Study On The Unimolecular Reactions Of Glyoxylic Acid Journal of Theoretical and Computational Chemistry. 4: 725-736. DOI: 10.1142/S021963360500174X  0.349
2005 Xie Z, Fang W. Electrophosphorescent divalent osmium and ruthenium complexes: A density functional theory investigation of their electronic and spectroscopic properties Journal of Molecular Structure-Theochem. 717: 179-187. DOI: 10.1016/J.Theochem.2004.11.030  0.35
2005 Xie Z, Fang W. A combined DFT and CCSD(T) study on electronic structures and stability of the M2(η5-CpX)2 (M = Zn and Cd, CpX = C5Me5 and C5H5) complexes Chemical Physics Letters. 404: 212-216. DOI: 10.1016/J.Cplett.2005.01.086  0.334
2005 Li Q, Fang W. Ab initio study on the structures and properties of trans-p-coumaric acid in low-lying electronic states Chemical Physics. 313: 71-75. DOI: 10.1016/J.Chemphys.2004.12.016  0.441
2004 Zhang F, Lin L, Fang WH. Insights into dynamics of the S2 state of thiophosgene from ab initio calculations. The Journal of Chemical Physics. 121: 6830-4. PMID 15473740 DOI: 10.1063/1.1791553  0.431
2004 He H, Fang W, Phillips DL. Photochemistry of butyrophenone: Combined complete-active-space self-consistent field and density functional theory study of norrish type I and II reactions Journal of Physical Chemistry A. 108: 5386-5392. DOI: 10.1021/Jp037735L  0.4
2004 Ding W, Fang W, Liu R. Theoretical studies on unimolecular reactions of thioacetaldehyde Journal of Molecular Structure: Theochem. 682: 29-35. DOI: 10.1016/J.Theochem.2004.05.022  0.352
2003 Chen XB, Fang WH, Fang DC. An ab initio study toward understanding the mechanistic photochemistry of acetamide Journal of the American Chemical Society. 125: 9689-9698. PMID 12904035 DOI: 10.1021/Ja029005H  0.377
2003 Fang W, Phillips DL. PHOTOCHEMISTRY OF BUTYROPHENONE AND ITS α-SUBSTITUTED DERIVATIVE: A THEORETICAL EXAMINATION OF A NEW PHOTOCHEMICAL ROUTE TO CYCLOPROPANE GROUP FORMATION Journal of Theoretical and Computational Chemistry. 2: 23-31. DOI: 10.1142/S0219633603000355  0.359
2003 Wang D, Phillips DL, Fang WH. Density functional theory investigation of the reaction of the chlorine atom-carbon disulfide molecular complex with dimethylbutane: Implications for tertiary selectivity in alkane photochlorination reactions Journal of Physical Chemistry A. 107: 1551-1556. DOI: 10.1021/Jp021406W  0.345
2003 Wang Y, He H, Fang W. An accurate prediction of adiabatic excitation energies to the low-lying electronic states for acetophenone and the related carbonyl compounds Journal of Molecular Structure-Theochem. 634: 281-287. DOI: 10.1016/S0166-1280(03)00380-4  0.426
2003 Ding W, Fang W, Liu R. Theoretical study on unimolecular reactions of thioformyl cyanide Journal of Molecular Structure: Theochem. 623: 327-334. DOI: 10.1016/S0166-1280(02)00773-X  0.346
2003 Ding W, Fang W, Liu R. A combined CASSCF and TDDFT study on the structures and properties of formyl cyanide in low-lying electronic states Chemical Physics Letters. 369: 570-578. DOI: 10.1016/S0009-2614(03)00006-X  0.393
2003 Li Q, Fang W. Theoretical studies on structures and reactivity of 8-hydroxyquinoline and its one-water complex in the ground and excited states Chemical Physics Letters. 367: 637-644. DOI: 10.1016/S0009-2614(02)01791-8  0.399
2003 Chen X, He H, Fang W. A theoretical study of N-methlyformamide photolysis Journal of the Chinese Chemical Society. 50: 539-544. DOI: 10.1002/Jccs.200300079  0.36
2002 Fang WH, Liu RZ, Zheng X, Phillips DL. Photodissociation of acetic acid in the gas phase: an ab initio study. The Journal of Organic Chemistry. 67: 8407-15. PMID 12444618 DOI: 10.1021/Jo020356O  0.384
2002 Ong SY, Zhu P, Poon YF, Leung KH, Fang WH, Phillips DL. Time-resolved resonance Raman spectroscopy and density functional study of 2-fluorenylnitrene and its dehydroazepine products. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 2163-71. PMID 11981901 DOI: 10.1002/1521-3765(20020503)8:9<2163::Aid-Chem2163>3.0.Co;2-C  0.324
2002 Fang W, Phillips DL, Wang D, Li Y. A Density Functional Theory Investigation of the Simmons−Smith Cyclopropanation Reaction: Examination of the Insertion Reaction of Zinc into the C−I Bond of CH2I2 and Subsequent Cyclopropanation Reactions Journal of Organic Chemistry. 67: 154-160. PMID 11777453 DOI: 10.1021/Jo0107655  0.329
2002 Ding WJ, Fang WH, Liu RZ, Fang DC. Selectivity of the α and β bond fissions for bromoacetyl chloride upon n→π* excitation: A combined complete-active-space self-consistent field and multireference configuration interaction study Journal of Chemical Physics. 117: 8745-8753. DOI: 10.1063/1.1515318  0.403
2002 Liu D, Fang W, Lin Z, Fu X. The photodissociation of N,N-dimethylformamide: A complete active space self-consistent field study Journal of Chemical Physics. 117: 9241-9247. DOI: 10.1063/1.1515313  0.37
2002 Wang D, Phillips DL, Fang WH. Density functional theory investigation of the reactivity of LiCH2I and lodomethylzinc phenoxide cyclopropanation reagents with olefins Organometallics. 21: 5901-5910. DOI: 10.1021/Om020679A  0.319
2002 Chen X, Fang W. Norrish I vs II reactions of butanal: a combined CASSCF, DFT and MP2 study Chemical Physics Letters. 361: 473-482. DOI: 10.1016/S0009-2614(02)00957-0  0.36
2002 Ding W, Fang W, Liu R. An ab initio study of potential energy surfaces of CH3COCN dissociation on the low-lying states Chemical Physics Letters. 351: 9-17. DOI: 10.1016/S0009-2614(01)01293-3  0.349
2001 Phillips DL, Fang WH. Density functional theory investigation of the reactions of isodihalomethanes (CH2X-X where X = Cl, Br, or I) with ethylene: Substituent effects on the carbenoid behavior of the CH2X-X species Journal of Organic Chemistry. 66: 5890-5896. PMID 11511267 DOI: 10.1021/Jo010582I  0.301
2001 Phillips DL, Fang WH, Zheng X. Isodiiodomethane is the methylene transfer agent in cyclopropanation reactions with olefins using ultraviolent photolysis of diiodomethane in solutions: A density functional theory investigation of the reactions of isodiiodomethane, iodomethyl radical, and iodomethyl cation with ethylene Journal of the American Chemical Society. 123: 4197-4203. PMID 11457184 DOI: 10.1021/Ja003090G  0.326
2001 Fang W, Liu R. Ab initio studies of dissociation pathways on the ground- and excited-state potential energy surfaces for formyl chloride (HClCO) The Journal of Chemical Physics. 115: 10431. DOI: 10.1063/1.1416174  0.44
2001 Fang W, Liu R. Ab initio studies of dissociation pathways on the ground- and excited-state potential energy surfaces for HFCO The Journal of Chemical Physics. 115: 5411-5417. DOI: 10.1063/1.1398096  0.431
2001 Zheng X, Lee CW, Li Y, Fang W, Phillips DL. Transient resonance Raman spectroscopy and density functional theory investigation of iso-CHBr2Cl and iso-CCl3Br photoproducts produced following ultraviolet excitation of CHBr2Cl and CCl3Br Journal of Chemical Physics. 114: 8347-8356. DOI: 10.1063/1.1367391  0.342
2001 Zheng X, Fang W, Phillips DL. Resonance Raman and ab initio investigation of I2-olefin complexes Chemical Physics Letters. 342: 425-433. DOI: 10.1016/S0009-2614(01)00603-0  0.34
2000 Su H, He Y, Kong F, Fang W, Liu R. Photodissociation of formic acid The Journal of Chemical Physics. 113: 1891-1897. DOI: 10.1063/1.482076  0.365
2000 Zheng X, Fang WH, Phillips DL. Transient resonance Raman spectroscopy and density functional theory investigation of iso-polyhalomethanes containing bromine and/or iodine atoms Journal of Chemical Physics. 113: 10934-10946. DOI: 10.1063/1.1326064  0.318
2000 Fang W. Ab initio studies toward understanding photoisomerization of acrylic acid in the gas phase Chemical Physics Letters. 325: 683-692. DOI: 10.1016/S0009-2614(00)00739-9  0.389
2000 Liu D, Fang W, Fu X. An ab initio study on photodissociation of acetone Chemical Physics Letters. 325: 86-92. DOI: 10.1016/S0009-2614(00)00664-3  0.364
2000 Liu D, Fang W, Fu X. Ab initio molecular orbital study of the mechanism of photodissociation of formamide Chemical Physics Letters. 318: 291-297. DOI: 10.1016/S0009-2614(00)00021-X  0.42
1999 Fang W. Theoretical characterization of the ground- and excited-state structures and properties of indole-(H2O)n (n=1,2) complexes Journal of Chemical Physics. 111: 5361-5367. DOI: 10.1063/1.479796  0.354
1999 Fang WH. A CASSCF study on photodissociation of acrolein in the gas phase Journal of the American Chemical Society. 121: 8376-8384. DOI: 10.1021/Ja982334I  0.43
1998 Fang W, Peyerimhoff S, Beck C, Flöthmann H, Schinke R, Suter HU, Huber JR. Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions The Journal of Chemical Physics. 109: 7137-7146. DOI: 10.1063/1.477406  0.386
1998 Fang WH. Ab initio study of the triple-proton-transfer reactions of ground and excited states of 7-hydroxyquinoline in methanol solution Journal of the American Chemical Society. 120: 7568-7576. DOI: 10.1021/ja973710m  0.331
1998 Zhang Y, Zhao C, Fang W, Lu Z. High accuracy studies on the ground state and transition state of SiC2 Journal of Molecular Structure-Theochem. 454: 31-40. DOI: 10.1016/S0166-1280(98)00210-3  0.415
1998 Shao G, Fang W. Equilibrium geometry of the HCCP triplet ground state: phospho-carbene, phospho-allene or phosphorene? A combined density functional and ab initio study Chemical Physics Letters. 290: 193-198. DOI: 10.1016/S0009-2614(98)00492-8  0.39
1997 Fang W, Peric M, Peyerimhoff S. Ab initio study of the potential energy surfaces for the valence and Rydberg doublet electronic states of HNF Chemical Physics. 223: 119-129. DOI: 10.1016/S0301-0104(97)00221-8  0.383
1997 Zhang Y, Zhao C, Fang W, You X. A molecular design view on the first hyperpolarizability of salicylideneaniline derivatives Theoretical Chemistry Accounts. 96: 129-134. DOI: 10.1007/S002140050213  0.345
1996 Zhao C, Zhang Y, Fang W, You X. A theoretical study on the hyperpolarizabilities of dicyanovinyl and tricyanovinyl substituted benzenes, stilbenes, styrenes and azobenzenes Journal of Molecular Structure-Theochem. 367: 73-82. DOI: 10.1016/S0166-1280(96)04606-4  0.364
1996 Fang W, Shao G. AM1 calculations of the potential energy surfaces of the dissociations of phenyl isocyanate (PhNCO) and phenyl azide (PhN3) Journal of Molecular Structure-Theochem. 369: 183-188. DOI: 10.1016/S0166-1280(96)04558-7  0.327
1996 Fang W. Ab initio studies on photochemical reactions of Al atoms with H2 molecules Chemical Physics Letters. 260: 565-571. DOI: 10.1016/0009-2614(96)00883-4  0.361
1995 Fang W, You X. Ab initio study on isomerization reaction of the CH5N2+ cation Journal of Molecular Structure-Theochem. 358: 205-210. DOI: 10.1016/0166-1280(95)04345-4  0.404
1995 Fang W, Zhang Y, You X. Theoretical studies on the mechanisms of proton transfer in Schiff bases Journal of Molecular Structure-Theochem. 334: 81-89. DOI: 10.1016/0166-1280(94)04008-G  0.447
1995 Fang W, You X, Yin Z. Theoretical studies on photolysis and pyrolysis of isocyanic acid Chemical Physics Letters. 238: 236-242. DOI: 10.1016/0009-2614(95)98592-2  0.403
1995 Fang W, You X, Yin Z. A theoretical study on the low-lying electronic states of the Li2H molecule Chemical Physics Letters. 233: 237-242. DOI: 10.1016/0009-2614(94)01440-7  0.402
1995 Fang W, You X, Yin Z. Theoretical studies on the photochromic processes of 4-bromo-N-salicylideneaniline Theoretical Chemistry Accounts. 92: 297-303. DOI: 10.1007/Bf01113869  0.442
1995 Fang W, You X. Theoretical study on the photodecarboxylation reaction of methacrylic acid in the gas phase International Journal of Quantum Chemistry. 56: 43-50. DOI: 10.1002/Qua.560560107  0.353
1994 Fang WH, Huang MB, Fang DC, Liu RZ. Theoretical study of the photodecarbonylation reaction of acrolein Journal of Molecular Structure: Theochem. 305: 185-189. DOI: 10.1016/0166-1280(94)80153-3  0.417
1994 Fang W, Liu R, You X. Theoretical study on unimolecular reactions of formyl cyanide Chemical Physics Letters. 226: 453-458. DOI: 10.1016/0009-2614(94)00764-0  0.329
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