Year 2014

1 Experimental and theoretical study on the sensing mechanism of a fluorescence probe for hypochloric acid: a Se...N nonbonding interaction modulated twisting process
楼张蓉,羊送球,李鹏,周潘旺,韩克利
Physical Chemistry Chemical Physics, 16 (8) 3749-3756 2014

2 The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory周潘旺,刘建勇,韩克利,何国钟 JOURNAL OF COMPUTATIONAL CHEMISTRY 2014 35 109-120


3 A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings,electronic and vibrational spectra 王丹丹,吕锐,袁明虎,傅爱萍,楚天舒 SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 2014 125 131-137


4 Excited state intramolecular proton transfer and substituent effect of 10-hydroxybenzo[h]quinoline: A time-dependent density functional theory study Shuo Chai, Shu-Lin Cong Computational and Theoretical Chemistry 2014 1034 80-84


5 Effects of hydrogen bond on 2-aminopyridine and its derivatives complexes in methanol solvent 赵金锋,Peng Song,Yanling Cui,Xuemei Liu, Shaowu Sun, Siyao Hou, Fengcai Ma SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 2014 131 282- 287


6 Effects of carbon chain on hole-transport properties in naphtho[2,1-b:6,5-b′]difuran derivatives: Remarkable anisotropic mobilities Xiao-Yu Zhang, 赵广久, 黄金斗, Wei-Ping Zhang ORGANIC ELECTRONICS 2014 15 (11) 3341-3348


7 Computational efficiency improvement with Wigner rotation technique in studying atoms in intense few-cycle circularly polarized pulses 袁明虎,Rui Lü,Liqiang Feng, 楚天舒 JOURNAL OF CHEMICAL PHYSICS 2014 140( 7 ) 074108-1 074108-8


8 Generation of isolated sub-10-attosecond pulses in spatially inhomogenous two-color fields Xu Cao, Shicheng Jiang, Chao Yu, Yunhui Wang, Lihua Bai, 陆瑞锋 OPTICS EXPRESS 2014 22 (21) 26153-26161


9 Harmonic Extension and Enhancement Using a Two-Color Chirped Pulse and an Ultrashort Ultraviolet Pulse 冯立强,李文亮, Hang Liu,袁明虎,Shuping Yuan,楚天舒 SPECTROSCOPY LETTERS 2014 47 (10) 781-789


10 Hydrogen bonding tunes the early stage of hydrogen-atom abstracting reaction 杨阳,刘磊,陈俊生,韩克利 韩克利 PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2014 16 (33) 17828-17834


11 Intense attosecond pulse generated from a molecular harmonic plateau of H-2(+) in mid-infrared laser fields Chao Yu, 贺海翔, Yunhui Wang, Qi Shi, Yadong Zhang,陆瑞锋 JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 2014 47 (5) 055601-1 055601-9


12 Influence of collision energy on the dynamics of the reaction H (S-2) + NH (X-3 Sigma(-)) -> N (S-4) +H-2 (X-1 Sigma(+)(g)) by the state-to-state quantum mechanical study 姚翠霞,张佩宇,段志欣,赵广久 THEORETICAL CHEMISTRY ACCOUNTS 2014 133 (6) 1489-1 1489-8


13 Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution 柴硕,Shu-Lin Cong SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 2014 125 67 72


14 Modulation of the 4-aminophthalimide spectral properties by hydrogen bonds in water 杨大鹏,张岩 SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 2014 131 214 224


15 Isolated few-attosecond emission in a multicycle asymmetrically nonhomogeneous twocolor Chao Yu, Yunhui Wang, Xu Cao, Shicheng Jiang,陆瑞锋 JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 2014 47 225602-1 225602-10


16 Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene 高爱华,黎斌,张佩宇,刘建勇 Computational and Theoretical Chemistry 2014 1031 13 21


17 Pathway of H+ in fragmentation of H2 in 810nm intense femtosecond laser fields Wei Guo, Xingqiang Lu,赵丹,Xinlin Wang PHYSICA SCRIPTA 2014 89 025401-1 025401-6


18 Quantum dynamics study of H + DBr and D + HBr reaction 张爱杰,JianFeng Jia,Hai Shun Wu,何国钟 JOURNAL OF MOLECULAR MODELING 2014 20 2367―1 2367―8


19 Quantum and quasi-classical studies of the He + HeD+ -> HeD+ + He exchange reaction and its isotopic variant 姚翠霞 THEORETICAL CHEMISTRY ACCOUNTS 2014 113 10 1554-1 1554-6


20 Polarized gating assisted generation of the ultrashort extreme-ultraviolet sources 冯立强,Hang Liu,Xingjiang Liu JOURNAL OF MATHEMATICAL CHEMISTRY 2014 58 2 2074 2086


21 pH-Related and Site-Specific Excited-State Proton Transfer from Pterin to Acetate 刘磊,杨大鹏,李鹏 JOURNAL OF PHYSICAL CHEMISTRY B 2014 118 40 11707 11714


22 Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units 张佩宇,韩克利 JOURNAL OF PHYSICAL CHEMISTRY A 2014 118 39 8929 8935


23  Reexamination of wavelength scaling of harmonic yield in intense midinfrared fields Yunhui Wang, Chao Yu, Qi Shi, Yadong Zhang, Xu Cao, Shicheng Jiang,陆瑞锋 PHYSICAL REVIEW A 2014 89 2 023851-1 023851-8


24 Sensing Mechanism for Biothiols Chemosensor DCO: Roles of Excited-State Hydrogen-Bonding and Intramolecular Charge Transfer 陈俊生,袁明虎,王嘉佩,杨阳,Tianshu Chu JOURNAL OF PHYSICAL CHEMISTRY A 2014 118 38 8986 8995


25 State-to-State Reaction Dynamics in Collision of Deuterium Molecule with Excited-State Nitrogen Atom Rui Lü,楚天舒,Zhi-shang Chang,Wen-qing Zhang BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 2014 87 6 670 676


26 Solution to a 3D atom-laser interaction problem by sine-DVR and split-operator propagator 袁明虎,楚天舒 CHEMICAL PHYSICS 2014 435 9 13


27 The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies 成金玲,Di Liu,Miao Wang RSC Advances 2014 4 51 27078 27083


28 Theoretical study of stereodynamics for the N+ H2/D2/T2 reactions 李永庆,赵金峰,Zhang Yong-Jia,Chi Xiao-Lin,Ding Yong,Ma Feng-Cai Chinese Physics B 2014 23 12 123401-1 123401-5


29 Theoretical Investigation of the Competitive Mechanism Between Dissociation and Ionization of H-2(+) in Intense Field 姚宏斌,赵广久 JOURNAL OF PHYSICAL CHEMISTRY A 2014 118 39 9137 9181


30 Time-Dependent Wave-Packet Quantum Dynamics Study of the Ne + D-2(+) (v(0)=0-2, j(0)=0) -> NeD+ + D Reaction: Including the Coriolis Coupling 姚翠霞,张佩宇 JOURNAL OF PHYSICAL CHEMISTRY A 2014 118 27 5076 5082


31 Vacuum Ultraviolet Photon Ionization Mass Spectrometer for Detection of Dioxin Precursors 刘本康,CHEN Liang,王艳秋,SONG Zhe,王利 Chinese Journal of Analytical Chemistry分析化学 2014 42 2 173 178


32 Wavelength dependence of Autler-Townes splitting in a four-level ladder molecular system Wei Guo,Xingqiang Lu,Xinlin Wang,姚宏斌 Europhysics Letters 2014 108 53002-1 53002-6


33 Femtosecond Two-Photon Detachment of Cu Studied By Photoelectron Imaging 刘本康,王艳秋,王利 CHINESE JOURNAL OF CHEMICAL PHYSICS 2014 27 2 125 130


34 GPCR A2AAR Agonist Binding and Induced Conformation Changes of Functional Switches 庞雪芹,刘建勇 CHINESE JOURNAL OF CHEMICAL PHYSICS 2014 27 1 29 38


35 Probing ultrafast excited state dynamics and nonlinear absorption properties of three starshaped conjugated oligomers with 1,3,5-triazine Yaochuan Wang, Shuhui Yin, 刘建勇, Li Yao, Guiqiu Wang, Dajun Liu,Bo Jing, Lihong Cheng, Haiyang Zhong, Xiaorong Shi, Qiang Fang,Shixiong Qian RSC Advances 2014 4 10960 10967


36 Chapter 8 Selenium as a versatile center in fluorescence probe for redox cycle between HClO OXIDATIVE stress and H2S repair 楼张蓉,李鹏,韩克利 Advanced protocols in oxidative stress III 2014 97 110


37 Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method 范果红,李兴,刘建勇,何国钟 Computational and Theoretical Chemistry 2014 1030 17 24


38 韩克利,张欣,杨明俊 Protein conformational dynamics 2014 1 488


39 Reaction pathways and free energy profiles for cholinesterase-catalyzed hydrolysis of 6-monoacetylmorphine 乔艳,韩克利,Chang-Guo Zhan, ORGANIC & BIOMOLECULAR CHEMISTRY 2014 12 14 2214 2227


40 Theoretical investigations toward the tandem reactions of N-aziridinyl imine compounds forming triquinanes via trimethylenemethane diyls: mechanisms and stereoselectivity 乔艳,韩克利 ORGANIC & BIOMOLECULAR CHEMISTRY 2014 12 8 1220 1231


41 Bioorganic dye-sensitized solar cell of carotenoid Yanting Feng, Lingyan Meng, 赵金峰,李永庆, Mengtao Sun,Jianing Chen RSC Advances 2014 4 63016 63024


42 A DFT/TDDFT study of the excited state intramolecular proton transfer based sensing mechanism for the aqueous fluoride chemosensor BTTPB 陈俊生,周潘旺,赵莉,楚天舒 RSC Advances 2014 4 1 254 259


43 A Single 2―(2’―Hydroxyphenyl)benzothiazole Derivative Can Achieve Pure White―Light Emission 成金玲, Di Liu,Lijun Bao, Kai Xu,杨阳,韩克利 ,Chemistry-An Asian Journal 2014 9 11 3215 3220

44 Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives 陈俊生,刘润泽,杨阳,楚天舒 THEORETICAL CHEMISTRY ACCOUNTS 2014 133 1 1411―1 1411―7

45 Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study 王丹丹, Rui Lü, 袁明虎, 陈俊生, 冯立强, Aiping Fu,Fenghui Tian, António J.C. Varandasd, 楚天舒 CHEMICAL PHYSICS LETTERS 2014 610―611 179 185

46 Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion 赵莉,周潘旺,黎斌,高爱华,韩克利 JORNAL OF CHEMICAL PHYSICS 2014 141 23 235101―1 235101―9

47 Spectroscopic Capture and Reactivity of a Low―Spin Cobalt(IV)―Oxo Complex Stabilized by Binding Redox-Inactive Metal Ions Seungwoo Hong, Florian F. Pfaff, Eunji Kwon, 王永, Mi-Sook Seo, Eckhard Bill,Kallol Ray,* Wonwoo Nam* ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2014 53 39 10403 10407

48 Theoretical insights into the reductive metabolism of CCl4 by cytochrome P450 enzymes and the CCl4―dependent suicidal inactivation of P450 李晓溪, Qing-Chuan Zheng,王永,Hong-Xing Zhang DALTON TRANSACTIONS 2014 43 14833 14840

49 The influence of the adjacent hydrogen bond on the hydroxylation processes mediated by cytochrome P450 side―chain cleavage enzyme 张笑乾,yufang liu,王永 THEORETICAL CHEMISTRY ACCOUNTS 2014 133 1485―1 1485―8

50 Identification of a low―spin acylperoxoiron(III) intermediate in bio―inspired non―heme iron―catalysed oxidations Williamson N. Oloo, Katlyn K. Meier, 王永, Sason Shaik, Eckard Munck & Lawrence Que Nature Communications 2014 5 3046―1 3046―9


       

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