Softwares:
(1) AIM98PC, which is a plotting program for Bader's AIM therory.
(2) SCRF-RADII, which is a program for running scrf job of Gaussian program with our radii.
(3) THERMO, a program for calculating the solutional translational entropy and free energy in solution.
(4) The interface python programs for calculating instanton.
(5) MSEM, a program for calculating TOF and its conponents with modified Span Energy Model.
Papers:
230. L.-F. Yao, L. Zhang, D.-C. Fang*, Theoretical exploration of Rh/Cu cooperative catalysis in C−H allylation of benzamide with 1,3-diene, New J. Chem., in reversion.
229. S.-C. Liu, X.-R. Zhu, D.-Y. Liu, D.-C. Fang*, DFT calculations on the solutional systems--solvation energy, dispersion energy and entropy, Phys. Chem. Chem. Phys., 25, 913-931(2023). DOI:10.1039/D2CP04720A
228. Z.-H. Wu, D.-C. Fang*, DFT study on ruthenium-catalyzed N-methylbenzamide-directed 1,4-addition of the ortho C–H bond to maleimide via C–H/C–C activation, Org. Chem. Front., 9,6808-6816(2022). 10.1039/D2QO01487D
227. L. Zhang*, L.-L. Wang, D.-C. Fang*, DFT Case Study on the Comparison of Ruthenium-Catalyzed C–H Allylation, C–H Alkenylation, and Hydroarylation, ACS Omega, 7，6133(2022). DOI: 0.1021/acsomega.1c06584
226. H.-J. Long, L. Zhang, B. Lian, D.-C. Fang*, DFT study on the ruthenium-catalyzed decarbonylative annulation of an alkyne with a six-membered hydroxychromone via C–H/C–C activation, Org. Chem. Front., 9, 1056(2022). DOI: 10.1039/d1qo01786a
225. S.-J. Li, W. Fang, J. O. Richardson, D.-C. Fang*, Tunnelling assisted hydrogen elimination mechanisms of FeCl3/TEMPO, Chem. Comm., 58, 565(2022). DOI: 10.1039/D1CC06035J
224. H.-W. Zheng, S. Li, M. Wu, Y. Kang, J.-B. Li, Q.-F. Liang, X.-J. Zheng, D.-C. Fang, L.-P. Jin, Multi-stimuli responsive behaviors of two TPE-based tautomers in the solid state and in solution, J. Mater. Chem. C, 8, 4246(2020). DOI:10.1039/d0tc00288g
223. Y. Li,M.. Li, D. M. Spencer,J. K.-C. Lau,J. Martens, J. Berden, J. Oomens, D.-C. Fang,A.C. Kopkinson, K.M.W. Siu, C.-K. Siu,I.K.Chu*, Dissociative electron transfer of copper(II) complexes of glycyl(glycyl/alanyl)tryptophan in vacuo: IRMPD action spectroscopy provides evidence of transition from zwitterionic to non-zwitterionic peptide structures, Phys. Chem. Chem. Phys., 22, 13084(2020). DOI:10.1039/d0cp02296a
222. S.Y. Shi,L.F. Yao,Z.H. Zha, H.F. Kung, L. Zhu*, D.-C. Fang*, Synthesis of novel technetium-99m tricarbonyl-HBED-CC complexes and structural prediction in solution by density functional theory calculation, R. Soc. Open Sci., 6, 191247-1-13(2019). DOI:10.1098/rsos.191247
221. B. Lian,L. Zhang, D.-C. Fang*, DFT Study on Ruthenium-Catalyzed [4+1] Annulation via C−H Activation: Origin of Chemoselectivity and Role of Internal Oxidizing Group, Org. Chem. Front.,6,2600(2019)(front-outside cover-paper). DOI: 10.1039/C9QO00154A.
220. S. Li,M. Wu, Y. Kang, H.-W. Zheng, X.-J. Zheng*, D.-C. Fang, L.-P. Jin,Griding-triggered single crystal-to-single crystal transformation of a zinc(II) complex: mechanochromic luminescence and aggregation-induced emission properties , Inorg. Chem., 48, 4626 (2019). DOI:10.1021/acs.inorgchem.9b00195
219. R. Liu*, Y. Chou, B. Lian, D.-C. Fang, M. Gao, T. Cheng, and G. Liu*, Mechanistic Insights into the Ru(II)-Catalyzed Intramolecular Formal [3 + 2] Cycloaddition of (E)-1,6-Enynes, Org. Lett. 21, 17, 6815–6820(2019). DOI:10.1021/acs.orglett.9b02446
218. Y. Wang, D.-C. Fang, L.-P. Zhang,X. Huang,F.P.Wu,Y.X. Zhao*,Isobenzothiophene bridged molecules with large two-photon absorption properties , Journal of Photochemistry and Photobiology A: Chemistry,375, 132(2019). DOI: 10.1016/j.jphotochem.2019.02.016
217. W.-H. Mu*, W.Z. Li, R.-J. Cheng, D.-C. Fang*,Electronic Effect-Guided, Palladium-Catalyzed Regioselective B−H Activation and Multistep Diarylation of o‑Carboranes with Aryl Iodides, ACS Omega,4,465(2019). DOI: 10.1021/acsomega.8b02654
216. Y. Kang, Z. Liao, M. Wu, S. Li, D.-C. Fang, X.-J. Zheng*, L.-P. Jin,Photophysical properties of a D-π-A Schiff base and its applications in detection of metal ions, Dalton Trans.,47, 13730(2018). DOI:10.1039/c8dt03179g
215. W.-H. Mu*,R.-J. Cheng, D.-C. Fang, G. A. Chass*,Pivotal Role of Electronics in Preferred Alkene over Alkyne NiCarboryne Insertions and Absolute Regioselectivities, Dalton Trans.,47,6494(2018). DOI: 10.1039/C8DT01154K
214. S.-J. Li, D.-C. Fang*, DFT Studies on the Dirhodium-Catalyzed [3+2] and [3+3] Cycloaddition Reactions of Enol Diazoacetates with Isoquinolinium Methylide: Mechanism, Selectivity and Ligand Effect, OrganoMetal.,37, 1373(2018). DOI: 10.1021/acs.organomet.8b00069
213. L.-L. Zhang,L. Zhang,S.-J. Li, D.-C. Fang*, DFT Studies on the Distinct Mechanisms of C−H Activation and Oxidation Reactions Mediated by Mononuclear- and Binuclear-Palladium,Dalton Trans ,47,6102(2018). DOI: 10.1039/C8DT00236C
212. Z. Y. Sun, Y. Wang, D.-C. Fang*, Y.X. Zhao*,The effects of bromine atom on the photophysical and photochemical properties of 3-cinnamoylcoumarin derivatives, New J. Chem.,42, 7377(2018). DOI: 10.1039/C8NJ00966J
211. B. Lian,L. Zhang,S.-J. Li, L.-L. Zhang, D.-C. Fang*, PdIV Species Mediation for PdII-catalyzed Direct Alkylation of Arenes with Oxiranes: A DFT Study, J. Org. Chem., 83, 3142(2018). DOI: 10.1021/acs.joc.7b03236
210. M. Mu, D. Wang,J.-Q. zheng, D.-C. Fang,L.-P. Jin,X.-J. Zheng*, Hydrogen Bond-Directed Molecular Packing and Dual Mechano chromic Luminescence of an Acylhydrazone-Based Derivative in the Solid State and Its Application in Detection of Al3+ Ion, Chemistryselect, 3, 2174(2018). DOI:10.1002/slct.201702611
209. P.P. Feng,X.Y. Wang, Y.S. Zhao, D.-C. Fang,X.J. Yang*, Energy transfer between rare earths in layered rareearth hydroxides, RSC Adv., 8,3592(2018). DOI: 10.1039/C7RA12206C
208. 母伟花,马瑶,方德彩 ,王蓉,张海娜 1-碘-2-锂-邻碳硼烷与环戊二烯衍生物的类 Diels-Alder 反应的理论研究, 化学学报,76,55(2018).
207. L. Zhang, D.-C. Fang*, Key Role of PdIV Intermediates in Promoting PdII-Catalyzed Dehydrogenative Homo-Coupling of Two Arenes: A DFT Study, OrganoMetal.,36,4943(2017). DOI: 10.1021/acs.organomet.7b00778
206. D.-C. Fang*, DFT studies on the Reaction Mechanism of cis-Dioxoruthenium(VI)-Mediated Alkene Oxidation, Struc. Chem., 28,1453(2017).
205. L. Zhang, D.-C. Fang*, Explicit Roles of Diverse Directing Groups in Determining Transition State Energy and Reaction Exothermicity of C−H Activation Pathways, Org. Chem. Front.,4,1250(2017). DOI: 10.1039/C7QO00086C
204. D. Wang, S.-M. Li, J.-Q. Zheng, X.-J. Zheng*, D.-C. Fang*, L.-P. Jin, Coordination-Directed Stacking and Aggregation-Induced Emission Enhancement of the Zn(II) Schiff Base Complex, Inorg. Chem.,56, 984(2017). DOI:10.1021/acs.inorgchem.6b02784
203. S.-J. Li, D.-C. Fang*, DFT kinetic study on 1,3-dipolar cycloaddition reactions in solution , Phys. Chem. Chem. Phys.,18, 30815(2016). DOI: 10.1039/C6CP05190A
202. K. V. Tian, M.Z. Mahmoud, P. Cozza, S. Licoccia, D.-C. Fang, D.D. Dommaso*, G. A. Chass*, G.N. Greaves, Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study, J. Non-Cryst. Solids 451,138(2016).
201. L. Zhao, L. Zhang, D.-C. Fang*, DFT Study on Rh-Catalyzed Intermolecular [2+2] Cycloaddition of Terminal Alkynes with Electron-Deficient Alkenes, Organomet.,35, 3577(2016). DOI: 10.1021/acs.organomet.6b00646
200. W.-H. Mu*,D.-C. Fang,S.-Y. Xia, R.-J. Cheng,and G. A. Chass*, Multi-Pathway Consequent Chemoselectivities of CpRuCl(PPh3)2/MeI Co-Catalysed Norbornadiene Alkyne Cycloadditions,Chem. Eur. J., 22,15396(2016). DOI:10.1002/chem.201603173
199. S.-F. Ma, Q.-H. Wang, F.-T. Liu, H.-L. Wang, D.-C. Fang, B. Gong,L. He*, Z.-L. Lu*, Dihydropyridine-Based Fluorescence Probe for Nitric Oxide, RSC Adv.,6, 85698(2016). DOI:10.1039/c6ra16713f
198. L. Zhang,D.-C. Fang*, An Explicit Interpretation of the Directing Group Effect for the Pd(OAc)2-Catalyzed Aromatic C-H Activations,
J. Org. Chem.,81, 7400(2016). DOI: 10.1021/acs.joc.6b00997
197. Z. Long,D.-C. Fang, H. Ren, J. Ouyang, L.X. He and N. Na*, Excited Oxidized-Carbon Nanodots Induced by Low-Temperature Plasma to
Initiate Strong Chemiluminescence for Fast Discrimination of Metal Ions , Anal. Chem.,88, 7660(2016). DOI: 10.1021/acs.analchem.6b01499
196. Z.J. Zhao, T.X. Chen, S.T. Jiang, Z.P. Liu,* D.-C. Fang*, and Y. Q. Dong*, Constructing multicolored mechanochromic luminogen with high contrast through combination of large conjugation core and peripheral phenyl rings, J. Mat. Chem. C, 4, 4800(2016). DOI:10.1039/c6tc00972g
195. D. Wang,J.-Q. Zheng, X.-J. Zheng*, D.-C. Fang,D.-Q. Yuan, L.-P., Jin, A fluorescent chemosensor for the sequential detection of
copper(II) and histidine and its biological applications, Sensors and Actuators B-Chemical,228,387(2016). DOI:10.1016/j.snb.2016.01.053
194. L.-L. Zhang,S.-J. Li, L. Zhang, D.-C. Fang*, Theoretical Studies on the CuCl-Catalyzed C−H Activation/C−O Coupling Reactions:
Oxidant and Catalyst Effects, Org. & Biomol. Chem.,14,4426(2016). DOI: 10.1039/C6OB00581K
193. L.-L. Han,S.-J. Li,D.-C. Fang*, Theoretical Estimation of Kinetic Parameters for Nucleophilic Substitution Reactions in Solution: An
Application of Solution Translational Entropy Model, Phys. Chem. Chem. Phys.,18, 6182(2016). DOI: 10.1039/C5CP07803B
192. B. Fang, L. Zhang,G.H. Hou,G. P. Zi*,D.-C. Fang*,M.D. Walter*, Experimental and Computational Studies on an Actinide Metallacyclocumulene Complex, Organomet.,34, 5669(2015). DOI: 10.1021/acs.organomet.5b00923
191.K. V. Tian, B. Yang, Y-Z Yue, D. T. Bowron, J. Mayers, R. S. Donnan, C. Dobó-Nagy, J. W. Nicholson, D.-C. Fang, A. L. Greer, G. A. Chass*, N. Greaves*, Atomic and vibrational origins of mechanical toughness in bioactive cement during setting, Nature Comm.,6:8631 doi: 10.1038/ncomms9631 (2015).
190. L. Zhao, S.-J. Li,D.-C. Fang*, Theoretical Studies on Some Ene Reactions in Solution: an Application of Solution Translational Entropy, ChemPhysChem,16,3711(2015). DOI:10.1002/cphc.201500662
189. W-H Mu*, S-Y Xia, J-X Li, D.-C. Fang, G. Wei, G. A. Chass*, Competing Mechanisms, Substituent Effects, and Regioselectivities of Nickel-Catalyzed [2+ 2 + 2] Cycloaddition between Carboryne and Alkynes: A DFT Study, J. Org. Chem., 81, 9108(2015). DOI:10.1021/acs.joc.5b01464
188.E.W. Zhou,W.S. Ren,G.H. Hou,G.P. Zi*,D.-C. Fang*,M.D. Walter*, Small Molecule Activation Mediated By A Thorium Terminal Imido Metallocene, Organomet.,34,3637(2015). DOI:10.1021/acs.organomet.5b00454
187. F.L. Yuan,L. Ding,Y.C. Li,L.Z. Fan*,S.X. Zhou,D.-C. Fang,S.H. Yang, Multicolor Fluorescent Graphene Quantum Dots Colorimetrically Responsive to All-pH and Wide Temperature Range, Nanoscale,7,11727(2015). DOI:10.1039/c5nr02007g
186. 李悦,方德彩*, 叔丁氧基自由基引发氢迁移过程的理论比较研究, 高等学校化学学报,36, 1954(2015).
185. S.-J. Li,H.-B. Tang,Y. Wang,Y.-Y. Zhu,D.-C. Fang, D.-H. Wei, M.-S. Tang, A DFT study on the competing mechanisms of PPh3-catalyzed [3+3] and [3+2] annulations between 5-acetoxypenta-2,3-dienoate and 1C,3O-bisnucleophiles, J. Mol. Cata. A: Chem.,407,137(2015). DOI:10.1016/j.molcata.2015.06.032
184. L. Zhang,D.-C. Fang*, DFT Studies on the Directing Group Dependent Arene-Alkene Cross-Couplings: Arene Activation vs. Alkene Activation, Org. & Biomol. Chem.,13,7950(2015). DOI: 10.1039/C5OB01118C
183. B. Fang, L. Zhang,G.H. Hou,G.P. Zi*,D.-C. Fang*,M.D. Walter*, C-H bond activation induced by thiorium metallacyclopropene complexes: A combined experimental and computational study, Chem. Sci.,6, 4897(2015). DOI:10.1039/c5sc01684c
182. L. Zhao,D.-C. Fang*, A Theoretical Probe of Mechanistic Trichotomy in RhIII-Catalyzed Annulation with Alkyne MIDA Boronates: Roles of Salt, Solvent, and Coupling Partner, Eur. J. Org. Chem.,4772(2015).
181. B. Fang, G.H. Hou, G.F.Zi*,D.-C. Fang*,M.D. Walter*, A thorium metallacyclopentadinene complex: a combined experimental and computational study, Dalt. Trans.,44,7927(2015). DOI:10.1039/c5dt00838g
180. W. Cao, X.-J. Zheng*,D.-C. Fang*,L.-P. Jin Metal ion-assisted ring-opening of a quinazoline-based chemosensor: detection of copper(II) in aqueous media , Dalt. Trans.,44,5191(2015). DOI:10.1039/c4dt03791j
179. Y.-M. Xing, L. Zhang,D.-C. Fang*, DFT Studies on the Mechanism of Pallidium(IV) Mediated C-H Activation Reactions: Oxidant Effect and Regioselectivity, OrganoMetallics,34,770(2015). DOI: 10.1021/om501239n
178. F.-D.. Sun, L. Zhang, J.-H. Yan,L.-D. Xu,D.-C. Fang*, S.-Z. Luo, The synthesis and photolysis mechanisms of 8-nitroquinoline-based photolabile caging groups for carboxylic acid, J. Phys. Org. Chem.,27,981(2014). DOI:10.1002/poc.3385
177. B. Fang, W.S. Ren,G.H. Hou, G.F. Zi*, D.-C. Fang*, L. Marron*, M.D. Walter*, An Actinide Metallacyclopropene Complex: Synthesis, Structure, Reactivity, and Computational Studies, J. Am. Chem. Soc.,136,17249(2014). DOI:10.1021/ja509770t
176. W.S. Ren, E.W. Zhou, B. Fang, G.H. Hou, G.F. Zi*, D.-C. Fang*, M.D. Walter*, Experimental and Computational Studies on the Reactivity of a Terminal Thorium Imidometallocene towards Organic Azides and Diazoalkanes, Ang. Chem. Int. Ed., 53, 11310(2014). DOI:10.1002/anie.201406191
175. W.S. Ren, E.W. Zhou, B. Fang, G.F. Zi*, D.-C. Fang*, M.D. Walter*, Si–H addition followed by C–H bond activation induced by a terminal thorium imido metallocene: a combined experimental and computational study, Chem. Sci.,5,3165(2014). DOI:10.1039/c4sc00576g
174. Y. Li, D.-C. Fang*, DFT Calculations on Kinetic Data for Some [4+2] Reactions in Solution, Phys. Chem. Chem. Phys.,16,15224(2014). DOI: 10.1039/C4CP02068E
173. 张磊, 徐增平, 于皓宇, 方德彩, C—H 键活化反应的密度泛函理论模拟--对简化模型的评估, 高等学校化学学报,35,1241(2014).
172. W. Cao, X.-J. Zheng,* D.-C. Fang,L.-P. Jin, A highly selective and sensitive Zn(II) complexbased chemosensor for sequential recognition of Cu(II) and cyanide, Dalt. Trans.,43,7298(2014). DOI:10.1039/c3dt53647e
171. S. Ma, D.-C. Fang, B.-M Ning, M.-F Li, L. He,B. Gong, The rational design of a highly sensitive and selective fluorogenic probe for detecting nitric oxide, Chem. Commu.,50,6475(2014). DOI:10.1039/c4cc01142b
170. W. Cao,X.-J. Zheng,*, J.-P. Sun,W.-T. Wong, D.-C. Fang*, J.-X. Zhang, L.-P. Jin, A Highly Selective Chemosensor for Al(III) and Zn(II) and Its Coordination with Metal Ions, Inorg. Chem.,53,3012(2014). DOI:10.1021/ic402811x
169. Z.T. Fan, Y.C. Li, X.H. Li, L.Z. Fan, S.X. Zhao,D.-C. Fang*,S.H. Yang, Surrounding media sensitive photoluminescence of boron-doped graphene quantum dots for highly fluorescent dyed crystals, chemical sensing and bioimaging, Carbon,70,149(2014).
DOI:10.1016/j.carbon.2013.12.085
168. 方德彩，陈彦梅，四嗪与一些环烯烃反应机理的理论研究, 化学学报, 72,253(2014).
167. Y.-M. Chen, G.A. Chass,D.-C. Fang*,Between a Reactant Rock and a Solvent Hard-Place - Molecular Corrals Guide Aromatic Substitutions, Phys. Chem. Chem. Phys, 16,1078(2014). DOI:10.1039/c3cp54079k
166. C.K. Lai, D.C.M. Ng, H.F. Pang, J.C.Y. Le Blanc, J.W. Hager,D.-C. Fang,A.S.C. Cheung, I.K. Chu,Laser-induced dissociation of singly protonated peptides at 193 and 266nm within a hybrid linear ion trap mass spectrometer , Rap. Comm. Mass. Spectr., 27,1119(2013). DOI:10.1002/rcm.6545
165. Z. Mucsi, G.A. Chass, P. Abranyi-Balogh,B. Jojart,D.-C. Fang,A.J. Ramirez-Guesta, B. Viskolcz, I.G. Csizmadia,Penicillin’s catalytic mechanism revealed by inelastic neutrons and quantum chemical theory , Phys. Chem. Chem. Phys., 15,20447(2013). DOI:10.1039/c3cp50868d
164. G.S. Song, L. Zhang, C.C. He,D.-C. Fang*,P.G. Whitten,H.L. Wang*,Facile fabrication of tough hydrogels physically linked by strong coorperative hydrogen bonding , Macromolecules, 46,7423(2013). DOI:10.1021/ma401053c
163.L. Bian, L. Zhang, G.A. Chass,D.-C. Fang*,Pd(OAC)2 catalyzed C-H activation/C-O cyclization: mechanism, role of oxidant- probed by Density functional theory , J. Org. Chem., 78,8376(2013). DOI:10.1021/jo4010712
162. W.-H. Ding, W. Cao, X.-J. Zheng*,D.-C. Fang*,W.-T. Wong, L.-P. Jin,A Highly Selective Fluorescent Chemosensor for AlIII Ion and Fluorescent Species Formed in the Solution, Inorg. Chem., 52,7320(2013). DOI:10.1021/ic401028u
161.L. Zhang, D.-C. Fang*,Catalytic C-H activation/C-C coupling reaction: DFT studies on the mechanism, solvent effect and the role of additive , J. Org. Chem., 78,2405(2013). DOI: 10.1021/jo302567s
160.J.Y. Tao, W.H. Mu, G.A.Chass,T.H. Tang,D.-C. Fang*,Balancing the atomic waistline: IDSCRF radii for main-group elements and transition metals, Int. J. Quantum Chem., 113,975(2013). DOI:10.1002/qua.24065
159. J.-N. Li, M. Pu, D.-C. Fang, M. Wei, J. He, D. G. Evans, Theoretical study of two photochemical pathways of l-tyrosine isomerization,
J. Mol. Struct., 1015, 106(2012). DOI: 10.1016/j.molstruc.2012.02.014
158.Q.L. Zhou, Y.X. Zhao, N.S. Makarov, J. Campo, H. Yuan, D.-C. Fang,J.W. Perry, F.P. Wu,Effect of alicyclic ring size on the photophysical and photochemical properties of bis(arylidene)cycloalkanone compounds, Phys. Chem. Chem. Phys. , 14, 11743 (2012). DOI:10.1039/c2cp41952a
157.Y. Wang, X.-L. Zeng, D.-C. Fang,L.-L. Zhang,Influence of molecular structure on the dimerization reactivity of germaaromatic compounds: a theoretical study, Chinese J. Struc. Chem., 31,1365(2012).
156.Q.Y. Wu,Q. Hao, J.J. Wilke, A.C.Simmonett, Y.Yamaguchi,Q.S. Li, D.-C. Fang,H.F. Schaefer III,Anharmonic vibrational analyses for the 1-silacyclopropenylidene molecule and its three isomers, Mol. Phys., 110,783(2012). DOI: 10.1080/00268976.2012.666276
155.T.X. Lu,Q. Hao, J.J. Wilke, Y.Yamaguchi, D.-C. Fang,H.F. Schaefer,Silylidene(SiCH2) and its isomers: Anharmonic rovibrational analysis for silylidene, silaacetylene, and silavinylidene, J. Mol. Struc., 1009,103(2012). DOI: 10.1016/j.molstruc.2011.10.032
154.Q. Hao,T.X. Lu, J.J. Wilke, A.C. Simmonett, Y.Yamaguchi, D.-C. Fang,H.F. Schaefer,1-Germavinylidene(Ge=CH2), Germyne(HGeCH) and 2-Germavinylidene(H2Ge=C) molecules and isomerization reactions among them: Anharmonic rovibrational analysis, J. Phys.Chem. A, 116,4578(2012). DOI: 10.1021/jp211880r
153.M. Zhang, L.L. Bai, W.H. Shang, W.J. Xie, H. Ma, Y.G. Fu, D.-C. Fang,H. Sun, L.Z. Fan, M. Ham, C.M. Liu, S.H. Yang,Facile synthesis of water-soluble, highly fluorescent graphene quantum dots as a robust biogical label for stem cells, J. Mater. Chem., 22,7461(2012).
152.方德彩*,[2+2]环加成反应机理的理论研究, 化学进展, 24,879(2012).
151.J.Y. Tao,D.-C. Fang*,G. A. Chass*,Simplication through complexity: the role of Ni-complexes in catalysed diyne-cyclobutanone (4+2+2) cycloadditions, a DFT study, Phys. Chem. Chem. Phys., 14,6937(2012). DOI:10.1039/c2cp40067g
150.L.X. Lang, W.H. Li, H.-M. Jia,D.-C. Fang*,S.S. Zhang,X.L. Sun, L. Zhu, Y. Ma, B.Z. Shen, D.O. Kiesewetter, G. Niu, X.Y. Chen*,New methods for labelling RGD peptides with Bromine-76, Theranostics 1,341(2011). DOI:10.7150/thno/v01p0341
149.W. Ren, G. Zi*,D.-C. Fang*,M.D. Walter*,A base-free thorium-terminal-imido metallocene: synthesis, structure,and reactivity, Chem. Eur. J. 17,12669(2011). DOI:10.1002/chem.201101972
148.W. Ren, X. Deng, G. Zi*,D.-C. Fang*,The Th=C double bond: and experimental and computational study of thorium poly-carbene complexes, Dalton Trans.,40,9662(2011). DOI:10.1039/c1dt11149c
147.W. Ren, G. Zi*,D.-C. Fang*,M.D. Walter*,Thorium oxo and sulfido metallocenes: synthesis, structure, reactivity and computational studies, J. Am. Chem. Soc.133,13183(2011). DOI:10.1021/ja205280k
146.M.J. Xu, T. Song, Q. Quan,D.-C. Fang,C.K.Siu, I.K. Chu,Effect of the N-terminal basis residue on facile Calph-C bond cleavages of aromatic-containing peptide radical cations,Phys. Chem. Chem. Phys.13,5888(2011).
145. Q. Hao, A.C. Simmonett, Y.K. Yamaguchi,D.-C. Fang,H.F. Schaefer III,From Acetylene Complexes to Vinylidnene Structures: The GeC2H2 system ,J. Comput. Chem.,32,15(2011). DOI:10.1002/jcc.21593
144. T.X. Lu, Q. Hao, A.C. Simmonett, F.A. Evangelista, Y.K. Yamaguchi, Q.S. Li, D.-C. Fang, H.F. Schaefer III, Low-lying triplet states of diphosphene and diphosphinylidene, J. Phys. Chem. A,114,10850(2010). DOI:10.1021/jp105281w
143. Q.Y. Wu, Q. Hao, J.J. Wilke, A.C. Simmonett, Y.K. Yamaguchi, Q.S. Li, D.-C. Fang, H.F. Schaefer III, Anharmonic vibrational analysis for the propadienylidene molecule(H2C=C=C:), J. Chem. Theory Compu.,6,3122(2010). DOI:10.1021/ct100347r
142. 王岩，曾小兰, 方德彩,硅苯和锗苯与2，3-二甲基丁二烯杂Diels-Alder反应的理论研究,化学学报,68,941(2010).
141. Q.Y. Wu, Q. Hao, Y. Yamaguchi, Q.S. Li, D.-C. Fang, H.F. Schaefer III, Unusual isomers of disilacyclopropenylidene(Si2CH2), J. Phys. Chem. A,114,7102(2010). DOI:10.1021/jp912280z
140. Y. Zhu, M. Pu*, D.-C. Fang,Y.Q.Ji, J. He, D.G. Evans, Study of cis-trans isomerization mechanism of 3,3'-azobenzene disulphonate in the lowest singlet and triplet electronic states by density functional theory,Struc. Chem.,21,817(2010). DOI:10.1007/s11224-010-9616-8
139. Y. Zhu, M. Pu*, D.-C. Fang,J. He, D.G. Evans,A density functional theory study on the thermal and photochemical isomerization mechanism of 4,4'-azobenzene disulfonate,J. Photochem. Photobiol. A, 211,89(2010). DOI: 10.1016/j.jphotochem.2010.01.014
138. J.Q. Xue, Y.X. Zhao, F.P.Wu*, D.-C. Fang,Effect of Bridging position on the two-photon polymerization initiating efficiencies of novel coumarin/benzylidene cyclopentanone dyes,J. Phys. Chem. A,114,5171(2010). DOI:10.1021/jp909745q
137. G.A. Chass*, E.A.B. Kantchev*, D.-C. Fang*,The fine balance between one cross-coupling and two beta-hydride elimination pathways: a DFT mechanistic study of Ni(pi-allyl)2-catalyzed cross-coupling of alkyl halides and alkyl Grignard reagents,Chem. Commun., 46, 2693(2010). DOI:10.1039/b922326f
136. 王岩，曾小兰, 方德彩,锗苯与亲二烯体的Diels-Alder反应的理论研究,高等学校化学学报,31,106(2010).
135. Q. Hao, A. Simmonett, Yukio Y. D.-C. Fang, H.F. Schaefer,III*,Structures and Energetics of H6+ Clusters, J. Phys. Chem. A, 113,13608(2009). DOI:10.1021/jp905928u
134. W.H. Mu, G.A. Chasse, D.-C. Fang*, A Synergy Between Experiment and Theory for the Formation of Pyridine and Pyrrole Derivatives from Selected Butadienes and Organolithium Reagents: Mechanism, Solvent and Substituent Effect, Organometall., 28,5848 (2009). DOI:10.1021/om900242g
133. Y. Wang, X.L. Zeng, D.-C. Fang, Density Functional Theory Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Phenanthrenes ,Acta Chim. Sin.,67, 1047(2009).
132. H. Wang, I.G. Csizmadia, I. Marsi, G.A Chasse*, D.-C. Fang*,B. Viskolcz*, Network of Hydrogen bonds in Pro-Ala-Pro and Pro-Phe-Pro Diamides A First Principle Study of Ala --> Point Mutation in Proline Environment , J. Chem. Phys., 131,035105(2009). DOI:10.1063/1.3173810
131. T. Song, C. N.W. Lam, D. C.M. Ng, G. Orlova,J. Laskin, D.-C. Fang*,I. K. Chu*,Experimental and Computational Studies of the Macrocyclic Effect of an Auxiliary Ligand on Electron and Proton Transfers Within Ternary Copper(II) hestidine complexes ,J. Am. Soc. Mass Spect. , 20,972(2009). DOI: 10.1016/j.jasms.2009.01.007
130. G. A. Chass*, C. J. O'Brien, E. Assen B. Kantchev, W.-H. Mu,D.-C. Fang*, M. G. Organ*, A. C. Hopkinson, I. G. Csizmadia,Density Functional Theory (DFT) Study of the Alkyl-Alkyl Negishi Cross-Coupling Reaction Catalyzed by N-heterocyclic Carbene (NHC)-Pd Complexes ,Chem.Eur. J. ,15,4281(2009). DOI:10.1002/chem.200900042
129. Y. Cheng*, B. Wang, X.-R. Wang, J.-H. Zhang, D.-C. Fang*,An Experimental and Theoretical Study on the Interaction of N-Heterocyclic Carbene-derived 1,3-Dipoles with Methoxycarbonylallenes: Highly Regio- and Stereoselective [3+2]-Cycloadditions Controlled by the Structures of N-Heterocycles of 1,3-Dipoles ,J. Org. Chem.,74,2357(2009). DOI:10.1021/jo802687m
128. R.J. Meng, X.Y. Pang, D.-C. Fang*,Theoretical studies on the properties of atoms in molecules of Na+@C24 endohedral complex ,Phil. Nature, 2,169(2009).
127. D.-C. Fang*,The steady-state approximation and potential energy surfaces,Phil. Nature,1,143(2009).
126. H. Wang, Z. Mucsi, I.G. Csizmadia, G.A. Chass,D.-C. Fang*,B. Viskolcz,A prelude to design biofriendly nanostructural arms using biological hinges as models first principle conformational analysis on the Ala->Phe point mutation in proline environment,Phil. Nature, 1,77(2009).
125. H.M. Jia, D.-C. Fang*,Y, Feng,J.Y. Jiang,W.B. Fan,L. Zhu,The Interconversion Mechanism Between TcO3+ and TcO2+ Core of 99mTc Labeled Amine-Oxime (AO) Complexes,Theore. Chem. Acc., 121, 271(2008). DOI:10.1007/s00214-008-0474-z
124. H.R. Tao, D.-C. Fang*,Thermal [1,3] sigmatropic rearrangements of bicyclic and tricyclic vinylcyclobutanes: a gray zone between the concerted and stepwise extremes,Theore. Chem. Acc., 121,91(2008).
123. M.G. Organ, G.A. Chass, D.-C. Fang,A.C. Hopkinson, C. Valente, Pd-NHC(PEPPSI) Complexes: Synthetic utility and computational studies into their reactivity,Synthesis, 117,2776(2008).
122. W.H. Mu, Chasse G.A., D.-C. Fang*,High level ab inito Exploration on the conversion carbon dioxide into oxazolidiones,J. Phys. Chem. A, 112,6708(2008). DOI:10.1021/jp801348w
121. F.Q.Wang, W.H. Mu, X.J. Zheng, L.C.Li,D.-C. Fang*, L.P. Jin*, Hydrothermal Reaction of Cu(II)/Pyrazine-2,3,5-tricarboxylic acid and Characterization of the Copper(II) Complexes , Inorg. Chem.,47,5225(2008). DOI:10.1021/ic702107e
120. W.H. Mu, Chasse G.A., D.-C. Fang*, Test and modification of the Van der Waal's radii employed in the default PCM model,Int. J. Quantum Chem., 108,1422(2008). DOI:10.1002/qua.21674
119. 王岩，方德彩*, 刘若庄， Lewis碱稳定的硼代苯与亲二烯体的 Diels-Alder反应的理论研究, 高等学校化学学报,29, 1005(2008).
118. D.F. Weng, W.H. Mu, X.J. Zheng, D.-C. Fang*, L.P. Jin*, Hydrothermal In Situ Synthesis and Characterization of Cu(II) Complexes, Inorg. Chem.,47,1249(2008). DOI:10.1021/ic8001916
117. Y. Wang, D.-C. Fang*, R.-Z. Liu, Computational study of intermolecular formal oxa-[3+3] cycloaddition reactions, J. Mol. Struc.(THEOCHEM),851, 358(2008). DOI:10.1016/j.theochem.2007.11.025
116. 白娟，王果，张莉，王超，黄元河， 方德彩, 李奇, 类晶加合物(M=Cu, Co, Ni)的晶体结构及分子间相互作用的理论研究, 高等学校化学学报,28, 1113(2007).
115. Y. Cheng*, M-F Liu, D.-C. Fang*, X-M Lei, Substrate-controlled and site selective [3+2] cycloadditions of N-heterocyclic carbine derived ambident dipoles, Chem. Euro. J., 13, 4282 (2007). DOI:10.1002/chem.200601482
114. J. Hernandez-Trujillo, F. Cortes-Guzman, D.-C. Fang, R.F.W. Bader, Forces in molecules, Faraday Discuss., 135, 79(2007).
113. S.Y. Yang, X.F. Lin, C.K. Sun, D.-C. Fang*, Computational studies on the cycloaddition reactions between 1,3-diaza-2-azoniaallene cation and olefins, J. Mol. Struc.(THEOCHEM), 815,127(2007). DOI:10.1016/j.theochem.2007.03.030
112. W.H. Mu, C. Wang, D.-C. Fang*, Computational study on the conversion of an aziridine iminium salt to a 1,2-diamine, J. Mol. Struc.(THEOCHEM), 806, 171(2007). DOI:10.1016/j.theochem.2006.11.024
111. 王岩， 方德彩*, 刘若庄, 吡啶二硫代酯与丁二烯杂Diels-Alder反应的理论研究， 化学学报, 65, 1987(2007).
110. M. Pu, B.-H. Chen, D.-C. Fang,Theoretical studies on the butene double bond isomerization catalyzed by 5-H of 1-ethyl-3-methyl-imidazolium fluoride, Structural Chemistry, 17, 377(2006). DOI: 10.1007/s11224-006-9044-y
109. Y. Wang, D.-C. Fang*, R.Z. Liu, A computational study on the substituent effects and product streoselectivit of the intermolecular formal aza-[3+3] cycloaddition reaction between vinylogous amides and J. Mol. Struc.(THEOCHEM), 770, 169(2006).
DOI: 10.1016/j.theochem.2006.06.004
108. 王超，母伟花，方德彩*, 氮磷杂环丙烯络合物合成1，2-氮磷杂茂络合物反应机理的理论研究, 化学学报, 64, 1665(2006).
107. J.G. Huang, G.Q. Zhang, Y.H. Huang, D.-C. Fang, D.Q. Zhang, Density functional theory study on antiferromagnetic interactions in a silver(I) complex of nitronyl nitroxide J. Mag. & Mag. Mat., 299, 480(2006). DOI:10.1016/j.jmmm.2005.05.005
106. G.Q. Zhang, J.G. Huang, Y.H. Huang, D.-C. Fang, D.Q. Zhang, Molecular orbital study on antiferromagnetic coupling mechanism in a silver (I) complex Chin. Sci. Bull., 50 (18), 1999(2005). DOI:10.1007/BF03322791
105. C.J. O'Brien, E.A.B. Kantchev, G.A. Chass, N. Hadei, A.C. Hopkinson, M.G. Organ, D.H. Setiadi, T.H. Tang, D.-C. Fang, Towards the rational design of palladium-N-heterocyclic carbene catalysts by a combined experimental and computational approach, Tetrahedron, 61, 9723(2005). DOI:10.1016/j.tet.2005.07.101
104. R.F.W. Bader, D.-C. Fang, Properties of atoms in molecules: Caged atoms and the Ehrenfest force, J. Chem. Theory and Comput., 1, 403(2005). DOI: 10.1021/ct049839l
103. Y. Wang, D.-C. Fang*, R.Z. Liu, Theoretical studies on formal hetero [3+3] cycloaddition reaction between vinylogous amide and alpha,beta-unsaturated imine cation, Tetrahedron, 61, 5663(2005). DOI:10.1016/j.tet.2005.03.098
102. H.M. Jia, D.-C. Fang*, M. Scheunemann, Theoretical studies on reductive etherification reactions between aromatic aldehydes and alcohols, J. Org. Chem., 70, 4478(2005). DOI:10.1021/jo050018y
101. Y.Q. Ding, D.-C. Fang*, R.Z. Liu, CASSCF and CAS+1+2 studies on the singlet potential energy surface for the reaction CH plus NO, Mol. Phys., 103, 767(2005)(invited paper in honor of Prof. Handy). DOI: 10.1080/00268970412331333438
100. L. He, Z.-H. Wang, X.-H. Liu, D.-C. Fang, H.-M. Li, Cochinchin from Dracaena cochinchinensis, Chin. J. Chem. 22, 867(2004).
99. M.J. Wei, D.-C. Fang*, R.Z. Liu, Theoretical studies on cycloaddition reactions between 1-aza-2-azoniaallene cations and isocyanates, Eur. J. Org. Chem., (19), 4070(2004). DOI:10.1002/ejoc.200400343
98. Y.Q. Ding, C. Wang, D.-C. Fang*, R.Z.Liu, Theoretical study on the doublet-state potential energy surface of the reactions between HCCO(2A'') and O2(3Siga-), Acta, Chim. Sinica, 62, 1373(2004).
97. C.K. Sun, H.M. Zhao, D.-C. Fang*, Z.H. Li, Theoretical study on the thermal decomposition of azoisobutyronitrile, J. Mol. Struc.(THEOCHEM), 679, 89(2004). DOI:10.1016/j.theochem.2004.04.007
96. T.H. Tang, D.-C. Fang, A.G. Harrison, I.G. Csizmadia, A computational study of the fragmentation of b(3) ions derived from protonated peptides, J. Mol. Struc.(THEOCHEM), 675,79(2004). DOI:10.1016/j.theochem.2003.12.033
95. L.C. Yang, D.-C. Fang*, Theoretical studies on the potential energy surfaces of the reactions between CH3 and O3, J. Mol. Struc. (THEOCHEM),671,141(2004). DOI:10.1016/j.theochem.2003.10.044
94. S.Y. Yang, C.K. Sun. D.-C. Fang*, Theoretical studies on the reactions between 1,3-dichrolo-1,3-diphenyl-2-azoniaallene cation and 2-methyl-1- propene, J. Mol. Struc.(THEOCHEM), 668，29(2004). DOI:10.1016/j.theochem.2003.10.010
93. X.B. Chen, W.H. Fang*, D.-C. Fang*, An ab initio study toward understanding the mechanistic photochemistry of acetamide, J. Am. Chem. Soc., 125, 9689(2003). DOI:10.1021/ja029005h
92. 夏鲁惠，徐开来，罗美明，方德彩, 谢代前, 1-三氯锡烷基-2，3-丁二烯和2-三氯锡烷基-1，3-丁二烯与甲醛反应的B3LYP研究， 高等学校化学学报,24, 109(2003).
91. Y.Q. Ding, D.-C. Fang*, Theoretical studies on cycloaddition reactions between 2-aza-1,3-butadiene cation and olefins, J. Org. Chem.,68, 4382(2003). DOI: 10.1021/jo0340713
90. S.Y. Yang, C.K. Sun, D.-C. Fang*, Theoretical studies on cycloaddiiton reactions of 2-azallene cations with isocyanates, E. J. Org. Chem.,1942(2003). DOI:10.1002/ejoc.200200650
89. H.P. Zhao, D.-C. Fang*, Theoretical studies on the potential energy surfaces of reactions between HCO and NO2, J. Mol. Struc.(THEOCHEM), 623, 303(2003). DOI: 10.1016/s0166-1280(02)00771-6
88.丁万见，方维海，刘若庄， 方德彩, 光诱导溴代乙酰氯alpha和beta选键解离的CASCF和MR-CI研究， 北京师范大学学报（自然科学版),38, 521(2002).
87. 舒亚飞， 方德彩, CH2(3B1)与NO反应的势能面和速率常数的理论计算， 北京师范大学学报（自然科学版),38, 106(2002).
86. W.J. Ding, W.H. Fang, R.Z. Liu, D.-C. Fang, Selectivity of the alpha and beta bond fissions for bromoacetyl chloride upon n->Pi J. Chem. Phys., 117, 8745(2002). DOI: 10.1063/1.1515318
85. M.C. Su, S.S. Kumaran, K.P. Lim, J.V. Michael, A.F. Wagner, L.B. Harding, D.-C. Fang, Rate constants, 1100<=T<=2000k, for H+NO2, J. Phys. Chem. A, 106, 8261(2002). DOI: 10.1021/jp0141023
84. M. J. Wei, D.-C. Fang*, R.Z. Liu, Theoretical Studies on Cycloaddition Reactions between 1-Aza-2-azoniaallene Cation and Olefins, J. Org. Chem., 67,7432(2002). DOI:10.1021/jo0258709
83. S.Y. Yang, C.K. Sun, D.-C. Fang*, Theoretical studies on cycloaddition reactions between 2-azoniaallene cations and olefins, J. Org. Chem., 67, 3841(2002). DOI:10.1021/jo025575o
82. D.-C. Fang*, X.Y. Fu, CASSCF and CAS+1+2 studies on the potential energy surface and the rate constants for the reactions between CH2 and O2, J. Phys. Chem. A, 106, 2988(2002). DOI: 10.1021/jp014129m
81. D. Q. Zhang, L. Ding, W. Xu, H. M. Hu, D.B. Zhu, Y.H. Huang, D.-C. Fang, 1D silver(I) complex of nitronyl nitroxide with strong spin spin interaction through silver(I) ion, Chem. Commun., (1), 44(2002). DOI:10.1039/b109354a
80. D.-C. Fang, L.B. Harding, S.J. Klippenstein, J.A. Miller, A Direct transition state theory based analysis of the branching in NH2+NO, Faraday Dissc., 119, 207(2002). DOI: 10.1039/B102235K
79. W.J. Ding, D.-C. Fang*, Theoretical studies on the cycloaddition reactions between keteniminium cations and olefins, J. Org. Chem., 66, 6673(2001). DOI: 10.1021/jo010461i
78. D.-C. Fang, DFT and topological study on the rearrangement observed in the mass spectra of N,N-dimethylhydrazone of unsaturated aldehyde, J. Mol. Struc.(THEOCHEM), 571, 83(2001). DOI:10.1016/s0166-1280(01)00570-x.
77. 蔡小平，方德彩, 傅孝愿, ClONO2与O(3P)的反应机理, 物理化学学报， 16, 689(2000).
76. 王岩，方德彩, 傅孝愿, 异硫氰酸与亚甲胺环加成反应机理的理论研究, 高等学校化学学报， 21, 780(2000).
75. Z.F. Xu, D.-C. Fang, X.Y. Fu, Ab initio studies on the dynamical properties of the hydrogen abstraction reaction NH2+OH->NH+H2O, Theor. Chim. Acc., 104, 7(2000). DOI:10.1007/s002149900094
74. G.S. Wu, G.C. Schatz, G. Lendvay, D.-C. Fang,L.B. Harding, Potential surface and quasiclassical trajectory study of H+H2O， J. Chem. Phys., 113, 3150(2000). DOI: 10.1063/1.1287329
73. D.-C. Fang*, H.M. Li, Ab initio studie son topological analysis and substituent effects of reactions between ketenimine and olefin, J. Mol. Struc.(Theochem), 528,111(2000). DOI: 10.1016/s0166-1280(99)00481-9
72. 王岩，方德彩, 傅孝愿, 硫代双烯酮二聚反应机理的理论研究, 物理化学学报， 15, 35(1999).
71. 王岩，方德彩, 傅孝愿, 氧化硫代双烯酮与亚胺环加成反应的理论研究, 北京师范大学学报（自然科学版）， 35, 230(1999).
70. 王岩，方德彩, 傅孝愿, 硫代双烯酮与硫甲醇环加成反应机理的理论研究, 化学学报， 57, 887(1999).
69. 王岩，方德彩, 傅孝愿, 硫代双烯酮与亚胺环加成反应机理的理论研究, 化学物理学报， 12, 433(1999).
68. D.-C. Fang*,T. Yalcin, T.H. Tang, X.Y. Fu, A.G. Harrison, I.G. Csizmadia, Electron distribution in cationic fragments generated mass spectrometrically from peptide, J. Mol. Struc.(Theochem),468, 135(1999).
67. G.C. Schatz, G. Wu, G. Lendvay, D.-C. Fang, L.B. Harding, Reaction of H with highly vibrationally excited water: activated or not?, Faraday Discus.,113, 151(1999). DOI: 10.1039/A901950B
66. X.Y. Fu, Y. Wang, D.-C. Fang*, Ab initio studies on the mechanism of dimerization reaction of ketene imine and bis(trifluoromethyle)ketene imine, Theor. Chem. Acc.,102, 87(1999). DOI:10.1007/s002140050476
65. Y.H. Sheng*, D.-C. Fang, Y.D. Wu, X.Y. Fu, Y.S. Jiang, DFT studies on the mechanism of the cycloaddition reaction between methyleneketene and 5-methylene-1,3-dioxan-4,6-dione: regioselectivity and solvent effect,J Mol Struct(THEOCHEM), 488 187-194(1999). DOI:10.1016/s0166-1280(99)00003-2
64. Y.H. Sheng, D.-C. Fang, Y.D. Wu, X.Y. Fu*, Y.S. Jiang, DFT studies on the mechansim of the 1,3-dipolar cycloaddition reaction between methyleneketene and pyrroline-1-oxide, J. Mol. Struc.(Theochem),467,31(1999). DOI:10.1016/s0166-1280(98)00481-3
63. D.-C. Fang*, X.Y. Fu, Catalytic and substituent effects on cycloaddition reactions between isocyanate and aldehyde, J. Mol. Struc.(Theochem),459,15(1999). DOI: 10.1016/s0166-1280(98)00252-8
62. W.J. Ding, D.-C. Fang*, DFT and topological study on the mechanism of ring opening of cyclbutenone, azetionone and oxetone, J. Mol. Struc. (THEOCHEM),468,119(1999). DOI:10.1016/s0166-1280(98)00500-4
61. 王岩，方德彩, 傅孝愿, 乙烯基亚胺二聚反应机理的理论研究, 北京师范大学学报（自然科学版）， 34, 242(1998).
60. D.-C. Fang, X.Y. Fu, Theoretical studies on the bonding characteristic and chare topology of a ketene-pyridine ylide, J. Mol. Struc.(Theochem),455,59(1998). DOI:10.1016/s0166-1280(98)00236-x
59. Z.F.Xu, D.-C. Fang, X.Y. Fu, Ab initio study on the reaction 2NH2->NH+NH3, Int. J. Quantum Chem.,70, 321(1998).
58. K.S. Sung, D.-C. Fang, D. Glenn, T.T. Tidwell, Substituent effects on decarbonylation: theoretical study of the interconversion of 1,2-bisketenes, cyclopropenones and alkynes, J. Chem. Soc., Perking Trans. 2, 2073(1998). DOI:10.1039/a703912c
57. D.-C. Fang, P. Fabian, Z. Szekely, X.Y. Fu, T.H. Tang, I.G. Csizmadia, Structure and stability of ammonium sulfate and guanidium-sulfate complex, J. Mol. Struc.(Theochem),430, 161(1998). DOI: 10.1016/s0166-1280(98)90233-0
56. D.-C. Fang, X.Y. Fu, T.H. Tang, I.G. Csizmadia, Ab initio modeling of peptide biosynthesis, J. Mol. Struc.(Theochem),427, 243(1998). DOI:10.1016/s0166-1280(97)00257-1
55. Z.F. Xu, D.-C. Fang, X.Y. Fu, Ab initio study on the reaction 2NH(X3Siga-)->NH2(X2B1)+N(4S),Chem. Phys. Lett., 275, 386(1997). DOI:10.1016/s0009-2614(97)00748-3
54. WW. Huang, D.-C. Fang, K. Temple, T.T. Tidwell, Stablized and Persistent Allenylketenes, J. Am. Chem. Soc., 119, 2832(1997). DOI:10.1021/ja963496m
53. Z-F Xu, D.-C. Fang, X-Y Fu, Ab Initio Studies on the Dynamical Properties of the Reaction: NH(X3Siga-)+H->H(4S)+H2,J. Phys. Chem. A, 101, 4432(1997). DOI: 10.1021/jp970031p
52. 盛颖宏，方德彩, 傅孝愿, 亚甲基烯酮与5-亚甲基-1，3-二恶烷-4，6-二酮反应机理的研究, 物理化学学报， 12, 496(1996).
51. 方德彩, 傅孝愿, 乙烯基亚胺与甲醛环加成反应的催化及溶剂效应的理论研究, 科学通报， 41, 2110(1996).
50. D.-C. Fang, X-Y Fu, Ab initio studies on the IRC and rate constants for the hydrogen abstraction reaction of amidogen radicals, J. Beijing Norm. Univ.(Nat. Sci.), 32, 260(1996).
49. D.-C. Fang, X-Y Fu, Comparative studies on the concerted and two-step mechanism of ketene-methylenimine cycloaddition, Chin. J. Chem. , 14, 97(1996).
48. D.-C. Fang, X-Y Fu, Ab initio studies on the mechanism of cycloaddition between ketene imine and formaldehyde, Chem. Phys. Lett., 259, 265(1996).
47. D.-C. Fang, X-Y Fu, Ab initio studies on the mechanism of cycloaddition reaction between imine and isocyanates, J. Mol. Struct.(Theochem), 365, 219(1996). DOI:10.1016/0166-1280(95)04444-2
46. X-Y Fu, Q-M Li,D.-C. Fang, Theoretical studies on the elimination of hydrogen fluoride from alkyl fluoride and its substituent effect, Int. J. Quantum Chem., 57,715(1996).
45. D.-C. Fang,X-Y Fu, Ab initio studies on the mechanism of the fluoketene-imine cycloaddition reaction: via a gauche or trans intermediate, Int. J. Quantum Chem., 57,1107(1996).
44. 盛颖宏，方德彩,傅孝愿 亚甲基烯酮与1-氧杂丁二烯环加成反应机理的研究, 北京师范大学学报（自然科学版）,31, 99(1995).
43. D.-C. Fang, X-Y Fu, Response to the comments by Assfeld et al. on our paper in J. Mol. Struc.(Theochem), 305,191(1994), J. Mol. Struc. (Theochem),331,3(1995). DOI:10.1016/0166-1280(94)03968-q
42. D.-C. Fang, Z-F Xu, X-Y Fu, Ab initio studies on the mechanism of the cycloaddition reaction between isocyanate and ethylene, J. Mol.Struc. (Theochem),333,159(1995). DOI:10.1016/0166-1280(94)03924-a
41. Z-F Xu, D.-C. Fang, X-Y Fu, Theoretical studies on the dynamical properties of the reaction NH2+H->NH+H2 , J. Phys. Chem., 99,5889(1995). DOI:10.1021/j100016a024
40. 李庆明，方德彩,傅孝愿 烷基氟化物消除氟化氢反应的理论研究-1, 物理化学学报,10, 434(1994).
39. 李庆明，方德彩,傅孝愿 烷基氟化物消除氟化氢反应的取代基效应-2, 物理化学学报,10, 12(1994).
38. Q.M. Li, D.-C. Fang, X-Y Fu, Theoretical studies on the thermal elimination reaction of fluoroethane, Chin. Sci. Bull., 39,1(1994).
37. 徐振峰，方德彩,傅孝愿 NH2+H->NH+H2反应的IRC和速率常数的理论研究, 北京师范大学学报(自然科学版),30, 470(1994).
36. 吴俊南，李宗和，冯文林，方德彩, H2O+CN->HCN+OH的IRC解析及其反应动力学研究, 化学学报,52, 947(1994).
35. 方德彩, 傅孝愿, 烯酮或乙烯与甲醛环加成协同反应机理的对比研究, 化学学报,52, 658(1994).
34. D.-C. Fang, X-Y Fu, MCSCF studies on IRC and reaction rate constants for dehydrogenation reaction of vinyl radical, J. Mol. Struc.(Theochem),310, 23(1994). DOI:10.1016/s0166-1280(09)80080-8
33. D.-C. Fang, X-Y Fu, Ab initio studies on IRC and rate constants for the reaction of atomic hydrogen with acetylene, Int. J. Quantum Chem.,49,3(1994).
32. Z-F Xu, D.-C. Fang, X-Y Fu, Ab initio studies on the mechanism of the cycloaddition reaction of fluoroketene with imines: substituent effect, J. Mol. Struc.(Theochem),305,191(1994). DOI:10.1016/0166-1280(94)80154-1
31. D.-C. Fang, X-Y Fu, Ab initio studies on the mechanism of the cycloaddition reaction between ketene and allene, Int. J. Quantum Chem.,50,93(1994).
30. W.H. Fang,M.B. Huang, D-C Fang, R.Z. Liu, Theoretical study on photo-Carbonylation reaction of acrolein, J. Mol. Struc.(Theochem), 305,185(1994). DOI:10.1016/0166-1280(94)80153-3
29. D.-C. Fang, X.Y. Fu,MCSCF studies on the IRC and reaction rate constants for the dehydrogenation reaction of vinyl radical，Chin. Chem. Lett.， 4,421(1993).
28. W.H.Fang，M.B.Huang，D.-C. Fang, R.Z. Liu,Theoretical study on photodecarbonylation reaction of acrolein， Chin. Chem. Lett.， 4,215(1993).
27. 方维海，方德彩, 刘若庄,气态丙烯酸光致脱羧反应AM1法研究， 物理化学学报， 9,788(1993).
26. 李庆明，方德彩, 傅孝愿,氟代乙烷热消除反应的理论研究,科学通报， 38,1440(1993).
25. 方维海，方德彩, 刘若庄, 气态丙烯酸光致脱羧反应的理论研究,科学通报， 38,1188(1993)；W.H. Fang, D.-C. Fang, R.Z. Liu, Theoretical study on photodecarboxylation reaction of acrylic acid in gas phase,Chin. Sci. Bull.,38, 1965(1993).
24. 李庆明，方德彩, 傅孝愿, 乙炔加氢反应的量子拓扑研究,北京师范大学学报(自然科学版)， 29,535(1993).
23. Q.M.Li, D.-C. Fang, X.Y.FU, The quantum topological study on the cycloaddition of ketene and methyleimine in the vicinity of transition state, J. Beijing Norm. University(Nat.sci.), 29,126(1993).
22. 傅孝愿，陈光巨，方德彩, [2+2]热环加成反应机的理论研究, 化学通报,（8),14（1993）.
21. 方德彩, 傅孝愿, 烯酮与甲醛环加成反应机理的从头算研究, 化学物理学报,6，23（1993）.
20. 方德彩, 傅孝愿, 乙炔与氢原子反应的IRC和反应速度常数的从头算研究, 高等学校化学学报,14，1008（1993）.
19. 蒋剑，方德彩, 傅孝愿, 烯酮及取代烯酮与环戊二烯环加成反应机理的理论研究, 高等学校化学学报,14，696（1993）.
18. D.-C. Fang, X-Y Fu, Ab initio study on the mechanism of cycloaddition reaction of ketene with methylenimine: A new reaction scheme, Int. J. Quantum Chem.,43,669(1992). DOI:10.1002/qua.560430506
17. J. Jiang,D.-C. Fang, X.Y. Fu, Theoretical studies on the reaction mechanisms pf cycloaddition reactions between ketene or substituted ketenes and cyclopentadiene, Chin. Chem. Lett., 3，713（1992）.
16. 徐森，方德彩, 傅孝愿, CO2与HCN、 NH3 、H2O分子络合物的从头算研究, 高等学校化学学报,13，78（1992）.
15. D.-C. Fang, X-Y Fu, Ab initio SCF MO studies on the complexes between CH3OH and H2CO, Jiegou Huaxue, 10,147(1991).
14. 方德彩, 傅孝愿, 烯酮与亚甲胺环加成反应的一种新反应机制，北京师范大学学报(自然科学版)， 27,501(1991).
13. 方德彩, 刘顺会, 环氧乙烷与氢氰酸之间形成氢键络合物的理论研究，北京师范大学学报(自然科学版)， 27,91(1991).
12. 方德彩, 傅孝愿, 烯酮与乙烯或乙炔的【2+2】环加成反应机理的从头算研究，北京师范大学学报(自然科学版)， 27,69(1991).
11. 张绍文，方德彩, 傅孝愿,丙二烯与乙烯环加成反应机理的理论研究，化学物理学报， 4,422(1991).
10. D.-C. Fang, X.Y. Fu,Theoretical studies on the mechanism of photocycloaddition reaction between 6-azauracil and acetone，Chem J. Chin. Univ., 6,41(1990).
9. D.-C. Fang, X.Y. Fu,Ab initio studies on the interaction between CH3OH and H2CO，Chinese Chem. Lett.， 1,17(1990).
8. 余尚先，陈社中，顾江楠，方德彩, 何绍仁, 桐油间苯酚树脂（TRR)与叠氮系交联剂的光发色交联机理，北京师范大学学报(自然科学版)， （4）,68(1990).
7. 蒋剑，方德彩, 傅孝愿, 环丁烷与氟化氢形成氢键络合物的从头算研究，北京师范大学学报(自然科学版),(3),75(1990).
6. 陈光巨，方德彩, 傅孝愿, 氧杂环丁烷热解机理的量子化学研究，物理化学学报,6,177(1990).
5. D.-C. Fang, X.Y. Fu, A theoretical study on the intramolecular proton transfer of 2-hydroxyethenyl-1-oxyl,Acta Phys. Chim. Sinica, 5,705(1989).
4. G-J Chen, D.-C. Fang, X.Y. Fu, Theoretical studies on the cycloaddition reaction mechanism of ethylene and formaldehyde, Int. J. Quantum Chem. QCS, 23,501(1989). DOI:10.1002/qua.560360852
3. 何绍仁，方德彩, 顾江楠，傅孝愿, 苯酚的一些衍生物电子结构的量子化学研究，北京师范大学学报(自然科学版),（4）, 67(1989).
2. 方德彩, 傅孝愿, SOF2与NH3,CH3NH2分子络合物的从头计算研究，北京师范大学学报(自然科学版),（4）, 76(1988).
1. X-Y Fu, D.-C. Fang, Y-B Ding, Theoretical studies on the reaction mechanism of ketene dimerization reactions, J.Mol. Struc. (Theochem),167, 349(1988). DOI:10.1016/0166-1280(88)80238-0