1,Quantitative prediction of charge mobilities of pi-stacked systems by first-principles simulation,邓伟侨，孙磊，黄金斗，柴硕，温书豪，韩克利,Nature Protocols,2015,10,4,632

2,Population Redistribution Among Multiple Electronic States of Molecular Nitrogen Ions in Strong Laser Fields,"Jinping Yao, Shicheng Jiang,Wei Chu,Bin Zeng, Chengyin Wu, 陆睿峰, Ziting Li, Hongqiang Xie, Guihua Li, Chao Yu, Zhanshan Wang, Hongbing Jiang",PHYSICAL REVIEW LETTERS,2016,116, ,143007-1

3,A HClO-specific near-infrared fluorescentprobefordeterminationof MyeloperoxidaseactivityandimagingmitochondrialHClOinliving cells,"FengshouTian，YanJi，YananZhang，WeiSong，赵广久，曲总金，ChunyanLi, YahongChen,李鹏",BIOSENSORS & BIOELECTRONICS,2016,86, ,68

4,Reversiblymonitoringoxidationandreductioneventsinliving biological systems:Recentdevelopmentofredox-responsivereversible NIR biosensorsandtheirapplicationsin in vitro/invivo fluorescence imaging,"楚天舒, RuiLü, Bai-tongLiu",BIOSENSORS & BIOELECTRONICS,2016,86, ,643

5,Low Threshold Two-Photon-Pumped Amplified Spontaneous Emission in CH3NH3PbBr3 Microdisks,杨斌，毛鑫，羊送球，李亚娟，王艳秋，Meishan Wang，邓伟侨，韩克利,ACS Applied Materials & Interfaces,2016,8, ,19587

6,Rational Design of a Profluorescent Substrate for S‑adenosylhomocysteine Hydrolase and its Applications in Bioimaging and Inhibitor Screening,"贾燕，李鹏，Wei Song, 赵广久，郑道元，Dongmei Li, 王亚妮，王家悦，李春燕，韩克利",ACS Applied Materials & Interfaces,2016,8, ,25818

7,A versatile two-photon fluorescent probe for ratiometric imaging E. coli b-galactosidase in live cells and in vivo,张学祥， Hao Wu，李鹏， 曲宗金， Ming-Qian Tan，韩克利,CHEMICAL COMMUNICATIONS,2016,52, ,8283

8,Establishing new mechanisms with triplet and singlet excited-state hydrogen bonding roles in photoinduced liquid dynamics,楚天舒， Bai-tong Liu,INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY,2016,35,2,187

9,High-Efficiency Microiterative Optimization in QM/MM Simulations of Large Flexible Systems,张岩，谢鹏，和小虎，韩克利,Journal of Chemical Theory and Computation,2016,12, ,4632

10,Restoring electronic coherence/ decoherence for a trajectory-based nonadiabatic molecular dynamics,Chaoyuan Zhu,Scientific Reports,2016,6, ,24198-1

11,Theoretical Study of the ESIPT Process for a New Natural Product Quercetin,"杨云帆, 赵金峰, Yongqing Li",Scientific Reports,2016,6, ,32152-1

12,AMP/GMP Analogs as Affinity ESIPT Probes for Highly Selective Sensing of Alkaline Phosphatase Activity in Living Systems,贾燕，李鹏，韩克利,Chemistry-An Asian Journal,2015,10, ,2444

13,Photoinduced Electron Transfer in Organic Solar Cells,"Peng Song, Yuanzuo Li,Fengcai Ma, Tonu Pullerits, Mengtao Sun",CHEMICAL RECORD,2016,16, ,734

14,Non-adiabatic dynamics simulation exploration of the wavelength-dependent photoinduced relaxation mechanism of trans-N-1-methyl-2- (tolylazo) imidazole in the gas phase,赵莉，周潘旺，赵广久,RSC Advances,2016,6, ,64323

15,Detailed theoretical investigation on ESIPT process of pigment yellow 101,"Meixia Zhang, Qiao Zhou, Can Du, Yong Ding, Peng Song",RSC Advances,2016,6, ,59389

16,Interference effects on harmonic generation from H2 + in nonhomogeneous laser field,"CHAO YU, SHICHENG JIANG, XU CAO, GUANGLU YUAN, TONG WU, LIHUA BAI, RUIFENG LU,",OPTICS EXPRESS,2016,24,17,19736

17,The Effects of Heteroatoms Si and S on Tuning the Optical Properties of Rhodamine- and Fluorescein-Based Fluorescence Probes: A Theoretical Analysis,周潘旺，宁,CHEMPHYSCHEM,2016,17, ,3139

18,"Reaction Mechanism of 3,4-Dinitrofuroxan Formation from Glyoxime: Dehydrogenation and Cyclization of Oxime",彭亚晶，蒋艳雪，谢鹏，刘建勇，Wei-Peng Lai,CHEMPHYSCHEM,2016,17, ,541

19,Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation,"Yu-Hui Liu, Shi-Ming Wang, Chen-Wen Wang, Chaoyuan Zhu, 韩克利, Sheng-Hsien Lin",JOURNAL OF CHEMICAL PHYSICS,2016,145, ,164314-1

20,Non-adiabatic dynamics investigation of the radiationless decay mechanism of trans-urocanic acid in the S2 state,赵莉，周潘旺，赵广久,JOURNAL OF CHEMICAL PHYSICS,2016,145, ,044316-1

21,State-resolved differential and integral cross sections for the Ne + H2+ (v = 0,吴慧，姚翠霞，和小虎，张佩宇,JOURNAL OF CHEMICAL PHYSICS,2016,144, ,184301-1

22,"Potential Energy Surfaces for the First Two Lowest-Lying Electronic States of the LiH2 + System, and Dynamics of the H+ + LiH ⇌ H2 + + Li + Reactions","和小虎，吕双江， Tasawar Hayat, 韩克利",JOURNAL OF PHYSICAL CHEMISTRY A,2016,120, ,2459

23,Effects of Solvent Dielectric Constant and Viscosity on Two Rotational Relaxation Paths of Excited 9‑(Dicyanovinyl) Julolidine,羊送球，韩克利,JOURNAL OF PHYSICAL CHEMISTRY A,2016,120, ,4961

24,New Insight into the Photoisomerization Process of the Salicylidene Methylamine under Vacuum,赵莉，刘建勇，周潘旺,JOURNAL OF PHYSICAL CHEMISTRY A,2016,120, ,7419

25,Dependence of high-order-harmonic generation on dipole moment in SiO2 crystals,"Chao Yu, Xirui Zhang, Shicheng Jiang, Xu Cao, Guanglu Yuan, Tong Wu, Lihua Bai, Ruifeng Lu",PHYSICAL REVIEW A,2016,94, ,013846-1

26,"Excited-stateprotontransferof4-hydroxyl-1,8-naphthalimide derivatives:Acombinedexperimentalandtheoreticalinvestigation",曲宗金，李鹏，张学祥，王恩栋，王燕妮，周潘旺,JOURNAL OF LUMINESCENCE,2016,177, ,197

27,Sensing mechanismfora fluorescentoff,李杨，陈俊生，楚天舒,JOURNAL OF LUMINESCENCE,2016,179, ,203

28,Externalelectric field-dependent photoinducedelectrontransferof porphyrin,"Pengyu Li , PengSong , QiaoZhou , CanDu , YongDing , LixinXia",JOURNAL OF LUMINESCENCE,2016,177, ,325

29,The investigation of excited state proton transfer mechanism in water-bridged 7-azaindole,"Yong-Jia Zhang , 赵金峰,李永庆",SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2016,153, ,147

30,Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents,"Dapeng Yang, Rui Zheng , YushengWang, Jian Lv",SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2016,159, ,30

31,Excited-state deactivation of 5-vinyluracil: Effects of p-p conjugation and intramolecular hydrogen bond C H O¼C,刘燕，羊送球,JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2016,330, ,1

32,State-resolved dynamics study of the H + HS reaction on the 3A′ and 3A″ states with time-dependent quantum wave packet method,"吴慧，Zhixin Duan, Shuhui Yin, 赵广久",JOURNAL OF CELLULAR PLASTICS,2016,145, ,124305-1

33,Theoretical study of the effect of ligand topology on Fe(IV)O and Ru(IV)O complex reactivities,唐,INORGANICA CHIMICA ACTA,2016,443, ,235

34,GenerationoftheultrabroadbandwidthwithkeVbythree-colorlow intensemid-infraredinhomogeneouspulse,"Liqiang Feng , HangLiu",OPTICS AND LASER TECHNOLOGY,2016,81, ,7

35,"Formation mechanisms of 3,4-dinitrofuroxan via nitration reaction offuroxan",彭亚晶，叶玉清，刘建勇，Weipeng Lai,CHEMICAL PHYSICS LETTERS,2016,67, ,85

36,Theoretical exploration of asymmetric molecular harmonic emission and attosecond pulse generation in the presence of spatially inhomogeneous plasmon-enhanced field,Liqiang Feng,MOLECULAR PHYSICS,2016,114,15,2217

37,A research on excited‑state intramolecular proton‑transfer mechanism of a new chemosensor,Dapeng Yang， Peiying Li， Rui Zheng， Yusheng Wang， Jian Lv,THEORETICAL CHEMISTRY ACCOUNTS,2016,135, ,42-1

38,The ESIPT mechanism of dibenzimidazolo diimine sensor: a detailed TDDFT study,"Dapeng Yang, Rui Zheng, Yusheng Wang， Jian Lv",JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2016,29, ,161

39,Excited-state hydrogen bond strengthening of coumarin 153 in ethanol solvent: a TDDFT study,"Jinmei Xu, 陈俊生, Shunle Dong, Aiping Fu, Hongliang Li， 楚天舒",JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2016,29, ,305

40,Molecular high-order harmonic spectra and its application to the generation of the isolated attosecond pulse,"Li-Qiang Feng, Hang Liu, Wenliang Li, Rich-Samuel Castle",JOURNAL OF MOLECULAR MODELING,2016,22, ,291-1

41,Photoinduced hydrogen-bonding dynamics,楚天舒，Jinmei Xu,JOURNAL OF MOLECULAR MODELING,2016,22, ,200-1

42,Energy and rotation-dependent stereodynamics of H(2S) + NH(a1D)!H2(X1S+ g ) + N(2D) reaction,"李永庆, Yun-Fan Yang, Yang Yu, Yong-jia Zhang, Feng-Cai Ma",Chinese Physics B,2016,25,2,023401-1

43,Isotopic effect on the dynamics of the H/D + LiH/LiD reactions Isotopic effect in the H + LiH system,和小虎，张佩宇，Zhi-Xin Duan,Computational and Theoretical Chemistry,2016,1084, ,188

44,Accurate adiabatic potential energy surface for 1 2A state of FH2 based on ab initio data extrapolated to the complete basis set limit,李永庆，Yu-Zhi Song，Ant′onio Joaquim de Campos Varandas,EUROPEAN PHYSICAL JOURNAL D,2015,69, ,22-1

45,Improved polarization gating scheme on attosecond source generation,Liqiang Feng,SPECTROSCOPY LETTERS,2016,49,5,367

46,Effect of laser pulse width on wave packet motion infemotosecond pump-probe pulses,"Wei Guo, Xiaojing Feng, Xingqiang Lu",OPTIK,2016,127, ,12010

47,Field dependence of state populations in pump-probe pulses,"Xingqiang Lu, Wei Guo",OPTIK,2016,127, ,5200

48,Attosecond source generation using polarized gating two-color field combined with unipolar pulse,"Liqiang Feng, Hang Liu",CANADIAN JOURNAL OF PHYSICS,2016,94, ,651

49,Theoretical exploration of harmonic emission and attosecond pulse generation from H+ 2 in the presence of terahertz pulse,"Hang Liu, Liqiang Feng",MODERN PHYSICS LETTERS B,2016,30,17,1650226-1

50,飞秒激光参数对三态梯度型分子态 布居数的影响,郭玮，冯小静,科技导报,2016,34,18,84

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