Year 2010

1 A theoretical analysis of the nonadiabatic photodissociation of HF and DF molecules: fine-structure distributions of the F(2PJ) product
李元俊,张佩宇,韩克利
Journal of Atomic and Molecular Science 1 1 18 40 2010

2 Adsorption and dehydrogenation of methanol on alkali-cation-exchanged zeolite: A first-principles density functional study
康丽华,韩克利
Microporous and Mesoporous Materials 127 90 95 2010


3 An Acyl Group Makes a Difference in the Reactivity Patterns of Cytochrome P450 Catalyzed N-Demethylation of Substituted N,N-DimethylbenzamidessHigh Spin Selective
Reactions
王永,李冬梅,韩克利, Sason Shaik
Journal of Physical Chemistry B 114 2964 2970 2010


4 Anion-Exchange-Triggered 1,3-Shift of an NH Proton to Iridium in Protic N-Heterocyclic Carbenes: Hydrogen-Bonding and Ion-Pairing Effects
宋国勇,苏艳,Roy A.Periana, Robert H.Crabtree, 韩克利,张红杰,李兴伟
Angewandte Chemie-International Edition 49 912 917 2010


5 DET study of Benzofuroxan synthesis mechanism from 2-niotroaniline via sodium hypochlorite
侯春园,陈晓芳,刘建勇,来蔚鹏, 王伯周
Chinese Journal of Chemical Physics(中国期刊) 23 4 387 392 2010


6  DFT investigation on mechanism of dirhodium tetracarboxylate-cata lyzed O-H insertion of diazo compounds with H2O
刘振峰,刘建勇
Central European Journal of Chemistry 8 1 223 228 2010


7 DFT Study of Intermolecular [4 + 2] versus [3 + 2] Cycloadditions in the Dimerization of 2,4,6-Trinitrotoluene (TNT): Regioselectivity and Stereoselectivity
陈晓芳,侯春园,韩克利
Journal of Physical Chemistry A 114 2 1169 1177 2010


8 Dynamics of H2 in Intense Femtosecond Laser Field
朱井义,刘本康,王艳秋,贺海翔,王利
Chinese Physics Letters(中国期刊) 27 9 093301-1 093301-4 2010


9 Effect of the Electron Donor/Acceptor Orientation on the Fluorescence Transduction Efficiency of the d-PET Effect of Carbazole-Based Fluorescent Boronic Acid Sensors
张欣,吴玉波,籍少敏,郭慧敏,宋朋,韩克利,吴文婷,吴婉花,Tony D. James,赵建章
Journal of Organic Chemistry 75 2578 2588 2010


10 Enhancement and extension of high – order harmonic emission and an isolated sub-100 as pulse generation from two-color laser fields
郭雅慧,贺海翔,刘建勇,何国钟
Journal of Theoretical and Computational Chemistry 9 4 735 744 2010


11 Exact and truncated Coriolis coupling calculations for the S(1D)+HD reaction employing the ground adiabatic electronic state
杨欢,韩克利,George C. Schatz,Sean C. Smith,Marlies Hanke
Marlies Hankel
Physical Chemistry Chemical Physics 12 12711 12718 2010


12 Exact quantum scattering study of the Ne+H+2 reaction on a new ab initio potential energy surface
吕双江,张佩宇,韩克利,何国钟
Journal of Chemical Physics 132 014303-1 014303-7 2010


13 Experimental and theoretical study on activation of the C–H bond in pyridine by [Mm]‾ (M = Cu, Ag, Au, m = 1–3)
刘晓静,I.P.Hamilton,韩克利,唐紫超
Physical Chemistry Chemical Physics 12 10602 10609 2010


14 Field modulation of Rydberg-state populations of NO studied by femtosecond time-resolved photoelectron imaging
王丙星,刘本康,王艳秋,王利
Physical Review A 81 043421-1 043421-6 2010


15 Fluorescence and solvent-dependent phosphorescence studies of o-nitrobenzaldehyde: A combined experimental and theoretical investigation
程世博,宋朋,羊送球,尹鸿鳴,韩克利
Physical Chemistry Chemical Physics 12 9067 9074 2010


16 Fluorescence quenching phenomena facilitated by excited-state hydrogen bond strengthening forfluorenone derivatives in alcohols
刘宇辉,赵广久,李光跃,韩克利
Journal of Photochemistry and Photobiology A 209 181 185 2010


17 Fundamental Reaction Pathways for Cytochrome P450-Catalyzed 5′-Hydroxylation and N-Demethylation of Nicotine
李冬梅,王永,韩克利,湛昌国
Journal of Physical Chemistry B 114 9023 9030 2010


18 Insight from Singlet into Triplet Excited-State Hydrogen Bonding Dynamics in Solution
赵广久, 韩克利 主编
Hydrogen Bonding and Transfer in the Excited State 149 158 2010
Hydrogen Bonding and Transfer in the Excited State Vol 1
Hydrogen Bonding and Transfer in the Excited State Vol 2


19 Molecular dynamics simulation of SRP GTPases: Towards an understanding of the complex formation from equilibrium fluctuations
杨明俊,张鑫,韩克利
Proteins 78 2222 2237 2010


20 Nonadiabatic quantum dynamics calculations for the N + NH - N2 + H reaction
杨欢,M.Hankel,Antonio Varandasc, 韩克利
Physical Chemistry Chemical Physics 12 9619 9623 2010


21 Nonadiabatic quantum reactive scattering of the OH(A2Σ+) +D2
张佩宇,陆瑞锋,楚天舒,韩克利
Journal of Chemical Physics 133 174316-1 174316-7 2010


22 Non-Born-Oppenheimer Dynamics Calculations Using the Coherent Switching With Decay of Mixing Method
黎斌,楚天舒,韩克利
Journal of Computational Chemistry 31 2 362 370 2010


23  pH-controlled twisted intramolecular charge transfer (TICT) excited state via changing the charge transfer direction
赵广久,韩克利
Physical Chemistry Chemical Physics 12 8914 8918 2010


24 Photodissociation Cross Section of ClOOCl at 330 nm
金兵,陈亦诚,黄文忠,连健宇,Nikhil Guchhait,林志民
Journal of Physical Chemistry A 114 4791 4797 2010


25 Photodissociation Cross Section of ClOOCl at 330 nm
金兵,陈亦诚,黄文忠,连健宇,Nikhil Guchhait,林志民
Journal of Physical Chemistry A 114 4791 4797 2010


26 Photophysical properties of coordination-driven self-assembled metallosupramolecular rhomboids: experimental and theoretical investigations
赵广久,Brian H.Northrop,Peter J.Stang,韩克利
Journal of Physical Chemistry A 114 3418 3422 2010


27 Quantum mechanical effect in protein–ligand interaction
景瑛琦,韩克利
Expert Opinion Drug Discovery 5 1 33 49 2010


28 Quenching of OH(A2Σ+) by H2 through Conical Intersections: Highly Excited Products in Nonreactive Channel
张佩宇,陆瑞锋,楚天舒,韩克利
Journal of Physical Chemistry A 114 6565 6568 2010


29 Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials
温书豪,邓伟侨,韩克利
Physical Chemistry Chemical Physics 12 32 9267 9275 2010


30 Sensitivity of high-order harmonic generation to nuclear motion
郭雅慧,贺海翔,刘建勇,何国钟
Journal of Molecular Structure: THEOCHEM 947 119 122 2010


31 Steric hindrance effect of the equatorial ligand on Fe(IV)O and Ru(IV)O complexes: a density functional study
王一, 韩克利
Journal of Biological Inorganic Chemistry 15 351 359 2010


32 Synthesis of 2-Pyridones and iminoesters via Rh(111) – Catalyzed Oxidative Coupling between Acrylamides and Alkynes
苏艳,赵苗, 韩克利,宋国勇,李兴伟
Organic Letters 12 23 5462 5465 2010


33 TD-DFT Study on the Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Excited-State Proton Transfer
李光跃,赵广久,刘宇辉,韩克利,何国钟
Journal of Computational Chemistry 31 8 1759 1765 2010


34 The Effect of Intermolecular Hydrogen Bonding on the Fluorescence of a Bimetallic Platinum Complex
赵广久,B.H.Northrop,韩克利,P.J.Stang
Journal of Physical Chemistry A 114 9007 9013 2010


35 Theoretical prediction of stable structures of lithiosilicon species based on planar double, triple, and quadruple silicon rings
金兵,刘建勇
Chemical Physics Letters 491 33 38 2010


36 Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: a first-principles DFT study
陈晓芳,刘继凤,孟子辉,韩克利
Theoretical Chemistry Accounts 127 327 344 2010


37 Time-dependent density functional theory study of the excited-state dihydrogen bond O–H• • •H–Si
魏宁宁,李鹏,郝策,王睿,修志龙,陈景文,宋朋
Journal of Photochemistry and Photobiology A 210 77 81 2010


38 Time-Dependent Density Functional Theory Study on the Electronic Excited-State Hydrogen-Bonding Dynamics of 4-Aminophthalimide (4AP) in Aqueous Solution: 4AP and 4AP
–(H2O)1,2 Clusters
王睿,郝策,李鹏,魏宁宁,陈景文,邱介山
Journal of Computational Chemistry 31 11 2157 2163 2010


39 Tuning the Emission Colour of Triphenylamine-Capped Cyclometallated Platinum(II) Complexes and Their Application in Luminescent Oxygen Sensing and Organic Light-
Emitting Diodes

吴文婷,程传辉 ,吴婉花,郭慧敏,籍少敏,宋朋,韩克利,赵建章,张欣,吴玉波,杜国同
European Journal of Inorganic Chemistry 4683 4696 2010


40 Tuning the emission properties of cyclometalated platinum(II) complexes by intramolecular electron-sink/arylethynylated ligands and its application for enhanced
luminescent oxygen sensing
吴婉花,吴文婷,籍少敏,郭慧敏,宋朋,韩克利,池丽娜,邵景银,赵建章
Journal of Materials Chemistry 20 9775 9786 2010


41 Tuning the luminescence lifetimes of ruthenium(II) polypyridine complexes and its application in luminescent oxygen sensing
籍少敏,吴婉花,吴文婷,宋朋,韩克利,王志刚,刘莎莎,郭慧敏,赵建章
Journal of Materials Chemistry 20 1953 1963 2010


42 Ultrafast dynamics of pyridine in “channel three” region
王丙星,刘本康,王艳秋,王利
International Journal of Mass Spectrometry 289 92 97 2010


43 Ultra-low resistance at TTF-TCNQ organic interfaces
温书豪,邓伟侨,韩克利
Chemical Communications 46 28 5133 5135 2010


44 光电子成像方法研究Xe时间分辨多光子电离过程
刘本康,王艳秋,王利
物理化学学报 20 12 3157 3162 2010


45 钼硫碘纳米线结构特性和化学改性的理论研究
温书豪,侯柱锋,刘建勇,何国钟
催化学报 31 7 739 746 2010


46 毛细管阵列电泳技术用于L-谷氨酸消旋化反应的条件优化
刘开颖,白吉玲,王利
色谱 28 3 311 315 2010


47 Volume-conserved Twist Excited-state of π-Conjugated Molecules
孙钦超,刘建勇,郝艳,杨希川
Chinese Journal of Chemical Physics(中国期刊) 23 6 637 642 2010


       

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