Year 2013

1 Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex
王永,Deepa Janardanan,Dandamudi Usharani,韩克利,Lawrence Que,Jr., Sason Shaik
ACS Catalysis, 3 (6) 1334-1341 2013

2 Ratiometric fluorescence imaging of cellular hypochlorous acid based on heptamethine cyanine dyes
Analyst 138, 6291-6295 2013

3 Improving the performance of quantum dot-sensitized solar cells by using TiO2 nanosheets with exposed highly reactive facets
Journal of Physical Chemistry A, 2012, 116, 5392 - 5397

4 Harmonic extension and attosecond pulse generation by using the modified three-color chirped pulse
冯立强,Duan YunBo,楚天舒
Nanotechnology 24(24) 1-6 2013

5 Fundamental Reaction Pathway and Free Energy Profile for Butyrylcholinesterase-Catalyzed Hydrolysis of Heroin
Biochemistry 52 37 6467-6479 2013

6 Energy-dependent stereodynamics for the H(2S)+NH(X3)→H2(X1Σg+)+N(4S) reaction on the improved ZH potential energy surface
Canadian Journal of Chemistry 91 6 387-391 2013

7 A fluorescent probe for rapid detection of thiols and imaging of thiols reducing repair and H2O2 oxidative stress cycles in living cells
Chemical Communications 49 391-393 2013

8 A near-infrared reversible and ratiometric fluorescent probe based on Se-BODIPY for the redox cycle mediated by hypobromous acid and hydrogen sulfide in
living cells

Chemical Communications 49 51 5790-5792 2013

9 A reversible fluorescence probe based on Se-BODIPY for the redox cycle between HClO oxidative stress and H2S repair in living cells
Chemical Communications 49 10 1014-1016 2013

10 A reversible fluorescent probe for detecting hypochloric acid in living cells and animals: utilizing a novel strategy for effectively modulating the
fluorescence of selenide and selenoxide

Chemical Communications 49 2445-2447 2013

11 First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals
ChemPhysChem 14 11 2579-2588 2013

12 Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High
Chinese Journal of Chemical Physics 26 3 329-336 2013

13 Low-energy structure in the ionization of argon: Comparison of experiment with theory
Chinese Physics B(中国期刊) 22 2 023302-1-4 2013

14 Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(1D) +H2 !OH+H reaction and its isotopic variants (HD, D2)
Chinese Physics B 22 8 083403-1-5 2013

15 stereodynamics properties of the F+H(D)O (v, j) →H(D)F+O reaction on the 1A and 3A potential energy surfaces by quasi-classical trajectory: initial excitation effect (v=1- 3, j=0 and v=0, j=1-3)
Chinese Physics B 22 6 063401-1-8 2013

16 Translational, vibrational, rotational enhancements and alignments of reactions H+CIF(v=0-5,j=0,3,6,9)→HCl+F and HF+Cl, at Erel=0.5-20kcal/mol
Chinese Physics B 22 10 103101-1-13 2013

17 The Stability of Substituted Benzylpentazoles
Communications in Computational Chemistry 1 2 118-123 2013

18 Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method
Computational and Theoretical Chemistry 1023 10-18 2013

19 Quantum dynamics study on the exchange H + OH+ reaction
Computational and Theoretical Chemistry 1012 1-7 2013

20 Quasiclassical state-to-state dynamics of the F+HCl reaction on a ground 1A′ potential energy surface
Computational and Theoretical Chemistry 1024 15 69-75 2013

21 Time and intensity dependence of total ionization of helium studied
Computational and Theoretical Chemistry 1004 18-21 2013

22 A BODIPY fluorescence probe modulated by selenoxide spirocyclization reaction for peroxynitrite detection and imaging in living cells
Dyes and Pigments 96 2 383-390 2013

23  A quantum time-dependent wave-packet study of intersystem crossing effects in the O(3P0,1,2) + D2(v = 0, j = 0) reaction
Journal of Chemical Physics 138 13 134309-1-9 2013

24 Quasiclassical dynamics for the H+HS abstraction and exchange reactions on the 3A and the 3A states
段志欣, 李文亮, 许文武, 吕双江
Journal of Chemical Physics 139 9 094307 2013

25 A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: Test of force field models and application to proteins in the AlkB family
庞雪芹,韩克利,Cui qiang
Journal of Computational Chemistry 34 19 1620-1635 2013

26 A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent hartree fock frame
Journal of Mathematical Chemistry 51 5 1293-1299 2013

27 A Reactive Molecular Dynamics Study of n‑Heptane Pyrolysis at High
Journal of Physical Chemistry A 117 16 3266-3278 2013

28 Accurate Study on the Quantum Dynamics of the He + HeH+ (X1Σ+) Reaction on A New ab Initio Potential Energy Surface for the Lowest 11A′ Electronic Singlet State
Journal of Physical Chemistry A 117 1406-1412 2013

29 Adiabatic/Nonadiabatic State-to-State Reactive Scattering Dynamics Implemented on Graphics Processing Units
Journal of Physical Chemistry A 117 8512-8518 2013

30 Femtosecond Photodetachment of Silver Anions
Journal of Physical Chemistry A 117 44 11210-11216 2013

31 Mechanisms and Risk Assessments on the N-Nitration of N-Acetylhexahydro-s-triazines: Understanding the Preparation of RDX (2)
Journal of Physical Chemistry A 117 24 5007-5014 2013

32 Fluoride Anion Sensing Mechanism of 2-Ureido-4[1H]-pyrimidinone Quadruple Hydrogen-Bonded Supramolecular Assembly: Photoinduced Electron Transfer and Partial
Configuration Change
Journal of Physical Chemistry B 117 17 5212-5221 2013

33 White Light Assisted Photosensitized Synthesis of Ag Nanoparticles: Excited-State Hydrogen Bonding Roles
Journal of Physical Chemistry C 117 22 11858-11865 2013

34 Photophysical Properties of Self-Assembled Multinuclear Platinum Metallacycles with Different Conformational Geometries
陈俊生,赵广久,Timothy R. Cook,韩克利,Peter J. Stang
Journal of the American Chemical Society 135 17 6694-6702 2013

35 Reversible Near-Infrared Fluorescent Probe Introducing Tellurium to Mimetic Glutathione Peroxidase for Monitoring the Redox Cycles between Peroxynitrite and
Glutathione in Vivo
于法标,李鹏,王炳帅,韩克利 韩克利
Journal of the American Chemical Society 135 20 7674-7680 2013

Journal of Theoretical and Computational Chemistry 12 1 1250104 2013

37 Carrier envelope phase retrieval of a multi-cycle pulse by heterodyne mixing of a pulse containing a few cycles
邵天娇,赵广久,姚翠霞,Bin Wen
Laser Physics 23 2 025301 2013

38 FTO-mediated formation of N-6-hydroxymethyladenosine and N-6-formyladenosine in mammalian RNA
Ye ,Guifang Jia,庞雪芹,Richard N. Wang,Xiao Wang,Charles J. Li, Scott Smemo,Qing Dai, Kathleen A. Bailey, Marcelo A. Nobrega, 韩克利, Qiang Cui,Chuan He
Nature Communications 4 1798 2013

39 Sensing mechanism for a fluoride chemosensor: invalidity of excited-state proton transfer mechanism
Physical Chemistry Chemical Physics 15 38 16183-16189 2013

40 Experimental observations of s-p coupling in copper dimer anions
Physical Review A 88 3 033413 2013

41 Attosecond x-ray source generation from two-color polarized gating
Physics of Plasmas 20 122307 2013

42 Antagonist binding and induced conformational dynamics of GPCR A2A adenosine receptor
Proteins 81(8) 1399-1410 2013

43 Chapter 8 Derivation of Rate Constants from Accurate Quantum Wave Packte Theory for Nonadiabatic and Adiabatic Chemical Reactions
韩克利,楚天舒 主编
Reaction Rate Constant Computations 180-212 2013

44 Wagging motion of hydrogen-bonded wire in the excited-state multiple proton transfer process of 7-hydroxyquinoline (NH3)3 cluster
刘宇辉,兰生成,Chun-Ran Li
Spectrochimica Acta A 112 257-262 2013

45 Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels
化学物理学报 26(1) 73-76 2013


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