| Year |
Citation |
Score |
| 2020 |
Liu S, Yang B, Chen J, Zheng D, Kong Q, Deng W, Han K. Efficient Thermally Activated Delayed Fluorescence from All-Inorganic Cesium Zirconium Halide Perovskite Nanocrystals. Angewandte Chemie (International Ed. in English). PMID 32827320 DOI: 10.1002/Anie.202009101 |
0.329 |
|
| 2020 |
Zhou W, Han P, Zhang X, Zheng D, Yang S, Yang Y, Luo C, Yang B, Hong F, Wei D, Lu R, Han K. Lead-Free Small-Bandgap CsCuSbCl Double Perovskite Nanocrystals. The Journal of Physical Chemistry Letters. PMID 32697914 DOI: 10.1021/Acs.Jpclett.0C01968 |
0.325 |
|
| 2020 |
Wu Y, Zhao Y, Zhou P, Zheng D, Wang H, Tang S, Tian J, Yang S, Deng W, Han K, Song F. Enhancing Intersystem Crossing to Achieve Thermally Activated Delayed Fluorescence in a Water-Soluble Fluorescein Derivative with a Flexible Propenyl Group. The Journal of Physical Chemistry Letters. PMID 32568552 DOI: 10.1021/Acs.Jpclett.0C01297 |
0.316 |
|
| 2020 |
Lu M, Zhou P, Yang Y, Liu J, Jin B, Han K. The Thermochemistry and Initial Decomposition Pathways of Triazole Energetic Materials. The Journal of Physical Chemistry. A. PMID 32223135 DOI: 10.1021/Acs.Jpca.9B11852 |
0.317 |
|
| 2020 |
Shang F, Liu R, Liu J, Zhou P, Zhang C, Yin S, Han K. Unraveling the Mechanism of -N- Production Through Selective C-N Bond Cleavage of Arylpentazole with Ferrous Bisglycinate ([Fe(Gly)]) and -Chloroperbenzonic Acid (-CPBA): A Theoretical Perspective. The Journal of Physical Chemistry Letters. PMID 31967828 DOI: 10.1021/Acs.Jpclett.9B03762 |
0.308 |
|
| 2020 |
Zhang X, Qi H, Liu Y, Yang S, Li P, Piao H, Qiao Y, Zhang P, Wen S, Han K. Fluorophore’s Electron-Deficiency Does Matter in Designing High-Performance Near-Infrared Fluorescent Probes Chemical Science. DOI: 10.1039/D0Sc04411C |
0.312 |
|
| 2019 |
Zhou P, Li P, Zhao Y, Han K. Restriction of Flip-Flop Motion as A Mechanism for Aggregation-Induced Emission. The Journal of Physical Chemistry Letters. PMID 31647671 DOI: 10.1021/Acs.Jpclett.9B02922 |
0.303 |
|
| 2019 |
Zhao X, Luo J, Liu Y, Pandey P, Yang S, Wei D, Han K. Substitution Dependent Ultrafast Ultraviolet Energy Dissipation Mechanisms of Plant Sunscreens. The Journal of Physical Chemistry Letters. PMID 31436992 DOI: 10.1021/Acs.Jpclett.9B02175 |
0.318 |
|
| 2019 |
Liu C, Wang Y, Geng H, Zhu T, Ertekin E, Gosztola DJ, Yang S, Huang J, Yang B, Han K, Canton SE, Kong Q, Zheng K, Zhang X. Asynchronous Photoexcited Electronic and Structural Relaxation in Lead Free Perovskites. Journal of the American Chemical Society. PMID 31361482 DOI: 10.1021/Jacs.9B04557 |
0.305 |
|
| 2019 |
Liu Y, Chen K, Yang SQ, Zheng D, Ren G, Yang Y, Zhao J, Wei D, Han K. A Hetero-bi-Chromophore Dyad as Highly Efficient Triplet Acceptor for Polarity Tuned Triplet-Triplet Annihilation Upconversion. The Journal of Physical Chemistry Letters. PMID 31310130 DOI: 10.1021/Acs.Jpclett.9B01454 |
0.308 |
|
| 2019 |
Hao L, Kang L, Huang H, Ye L, Han K, Yang S, Yu H, Batmunkh M, Zhang Y, Ma T. Surface-Halogenation-Induced Atomic-Site Activation and Local Charge Separation for Superb CO Photoreduction. Advanced Materials (Deerfield Beach, Fla.). e1900546. PMID 31058378 DOI: 10.1002/Adma.201900546 |
0.34 |
|
| 2019 |
Zhang Y, Xie P, Yang SQ, Han KL. Ionization and Electron Attachment for the Nucleobases in Water. The Journal of Physical Chemistry. B. PMID 30638023 DOI: 10.1021/Acs.Jpcb.8B09435 |
0.331 |
|
| 2019 |
Yang S, Zhang Y, Han K. Different types of hydrogen-bonded complexes would accelerate or delay the excited state proton transfer in 3-hydroxyflavone Journal of Luminescence. 206: 46-52. DOI: 10.1016/J.Jlumin.2018.10.024 |
0.356 |
|
| 2018 |
Yang B, Mao X, Hong F, Meng W, Tang Y, Xia X, Yang S, Deng W, Han K. Lead-Free Direct Bandgap Double Perovskite Nanocrystals with Bright Dual-Color Emission. Journal of the American Chemical Society. PMID 30452250 DOI: 10.1021/Jacs.8B07424 |
0.328 |
|
| 2018 |
Yuan J, Duan Z, Wang S, Liu J, Han K. Significant effects of vibrational excitation of reactant in K + H → H + KH reaction based on a new neural network potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 30059113 DOI: 10.1039/C8Cp03310B |
0.344 |
|
| 2018 |
Lu M, Zhou P, Li Z, Liu J, Yang Y, Han K. New insights into the sensing mechanism of a phosphonate pyrene chemosensor for TNT. Physical Chemistry Chemical Physics : Pccp. PMID 29999071 DOI: 10.1039/C8Cp01749B |
0.376 |
|
| 2018 |
Zhou P, Han K. Unraveling the Detailed Mechanism of Excited-State Proton Transfer. Accounts of Chemical Research. PMID 29906102 DOI: 10.1021/Acs.Accounts.8B00172 |
0.419 |
|
| 2018 |
Yuan J, He D, Wang S, Chen M, Han K. Diabatic potential energy surfaces of MgHand dynamic studies for the Mg(3p) + H→ MgH+ H reaction. Physical Chemistry Chemical Physics : Pccp. PMID 29457183 DOI: 10.1039/C7Cp08679B |
0.39 |
|
| 2018 |
Lu M, Zhou P, Ma Y, Tang Z, Yang Y, Han K. Reconsideration of the Detection and Fluorescence Mechanism for a Pyrene Based Chemosensor for TNT. The Journal of Physical Chemistry. A. PMID 29337555 DOI: 10.1021/Acs.Jpca.7B11739 |
0.344 |
|
| 2018 |
An J, Wu Y, Lu M, Han K, Song F, Peng X. Long-wavelength chromophores with thermally activated delayed fluorescence based on fluorescein derivatives Journal of Photonics For Energy. 8: 32103. DOI: 10.1117/1.Jpe.8.032103 |
0.304 |
|
| 2018 |
Zhao F, Li Q, Han K, Lian T. Mechanism of Efficient Viologen Radical Generation by Ultrafast Electron Transfer from CdS Quantum Dots The Journal of Physical Chemistry C. 122: 17136-17142. DOI: 10.1021/Acs.Jpcc.8B06551 |
0.33 |
|
| 2018 |
Liu Y, Zhao J, Iagatti A, Bussotti L, Foggi P, Castellucci E, Di Donato M, Han K. A Revisit to the Orthogonal Bodipy Dimers: Experimental Evidence for the Symmetry Breaking Charge Transfer-Induced Intersystem Crossing The Journal of Physical Chemistry C. 122: 2502-2511. DOI: 10.1021/Acs.Jpcc.7B10213 |
0.339 |
|
| 2018 |
Wang E, Ding J, Han K. Reaction between i-C4H3 Radical and Acetylene (C2H2): Is Phenyl (C6H5) the Primary Product? Energy & Fuels. 32: 5581-5587. DOI: 10.1021/Acs.Energyfuels.8B00474 |
0.302 |
|
| 2017 |
Zhang RL, Yang Y, Yang SQ, Han KL. Unveiling excited state energy transfer and charge transfer in a host/guest coordination cage. Physical Chemistry Chemical Physics : Pccp. PMID 29264601 DOI: 10.1039/C7Cp06577A |
0.367 |
|
| 2017 |
Liu CL, Zhang RL, Lin CS, Zhou LP, Cai LX, Kong JT, Yang S, Han K, Sun QF. Intra-Ligand Charge Transfer Sensitization on Self-Assembled Euro-pium Tetrahedral Cage Leads to Dual Selective Luminescent Sensing toward Anion and Cation. Journal of the American Chemical Society. PMID 28837322 DOI: 10.1021/Jacs.7B05157 |
0.302 |
|
| 2017 |
Han K, Yang B, Chen J, Hong F, Mao X, Zheng K, Yang S, Li Y, Pullerits T, Deng W. Lead-Free, All-Inorganic Cesium Bismuth Halide Perovskite Nanocrystals with Long-Term Stability. Angewandte Chemie (International Ed. in English). PMID 28796440 DOI: 10.1002/Anie.201704739 |
0.313 |
|
| 2017 |
Wang E, Ding J, Qu Z, Han K. Development of a Reactive Force Field for Hydrocarbons and Application to Iso-octane Thermal Decomposition Energy & Fuels. 32: 901-907. DOI: 10.1021/Acs.Energyfuels.7B03452 |
0.304 |
|
| 2017 |
Yang B, Chen J, Hong F, Mao X, Zheng K, Yang S, Li Y, Pullerits T, Deng W, Han K. Lead-Free, Air-Stable All-Inorganic Cesium Bismuth Halide Perovskite Nanocrystals Angewandte Chemie. 129: 12645-12649. DOI: 10.1002/Ange.201704739 |
0.313 |
|
| 2015 |
Zhao FJ, Liu L, Yang Y, Xu D, Zhou P, Han KL. Effect of Hydrogen Bond on Photochemical Synthesis of Silver Nanoparticles. The Journal of Physical Chemistry. A. PMID 26562362 DOI: 10.1021/Acs.Jpca.5B09949 |
0.303 |
|
| 2015 |
Zhao D, Li X, Han K, Li X, Wang Y. Theoretical investigations on Rh(III)-catalyzed cross-dehydrogenative aryl-aryl coupling via C-H bond activation. The Journal of Physical Chemistry. A. 119: 2989-97. PMID 25693049 DOI: 10.1021/Jp511564B |
0.348 |
|
| 2015 |
Cui X, Zhao J, Lou Z, Li S, Wu H, Han KL. Switching of the triplet excited state of rhodamine/naphthaleneimide dyads: an experimental and theoretical study. The Journal of Organic Chemistry. 80: 568-81. PMID 25436874 DOI: 10.1021/Jo502554Y |
0.362 |
|
| 2015 |
Yang Y, Liu L, Chen J, Han K. Hydrogen bonding tunes the early stage of hydrogen-atom abstracting reaction. Physical Chemistry Chemical Physics : Pccp. 16: 17828-34. PMID 25036436 DOI: 10.1039/C4Cp01371A |
0.342 |
|
| 2015 |
Zhou P, Hoffmann MR, Han K, He G. New insights into the dual fluorescence of methyl salicylate: effects of intermolecular hydrogen bonding and solvation. The Journal of Physical Chemistry. B. 119: 2125-31. PMID 24678946 DOI: 10.1021/Jp501881J |
0.358 |
|
| 2015 |
Mehata MS, Yang Y, Qu ZJ, Chen JS, Zhao FJ, Han KL. Spin mixed charge transfer states of iridium complex Ir(ppy)3: Transient absorption and time-resolved photoluminescence Rsc Advances. 5: 34094-34099. DOI: 10.1039/C5Ra01404B |
0.369 |
|
| 2015 |
Cheng J, Liu D, Li W, Bao L, Han K. Comprehensive Studies on Excited-State Proton Transfer of a Series of 2-(2′-Hydroxyphenyl)benzothiazole Derivatives: Synthesis, Optical Properties, and Theoretical Calculations The Journal of Physical Chemistry C. 119: 4242-4251. DOI: 10.1021/Jp511578V |
0.354 |
|
| 2014 |
Zhao L, Zhou PW, Li B, Gao AH, Han KL. Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion. The Journal of Chemical Physics. 141: 235101. PMID 25527960 DOI: 10.1063/1.4903241 |
0.407 |
|
| 2014 |
Cheng J, Liu D, Bao L, Xu K, Yang Y, Han K. A single 2-(2'-hydroxyphenyl)benzothiazole derivative can achieve pure white-light emission. Chemistry, An Asian Journal. 9: 3215-20. PMID 25195657 DOI: 10.1002/Asia.201402779 |
0.323 |
|
| 2014 |
Qiao Y, Han K, Zhan CG. Reaction pathways and free energy profiles for cholinesterase-catalyzed hydrolysis of 6-monoacetylmorphine. Organic & Biomolecular Chemistry. 12: 2214-27. PMID 24595354 DOI: 10.1039/C3Ob42464B |
0.355 |
|
| 2014 |
Lou Z, Yang S, Li P, Zhou P, Han K. Experimental and theoretical study on the sensing mechanism of a fluorescence probe for hypochloric acid: a Se···N nonbonding interaction modulated twisting process. Physical Chemistry Chemical Physics : Pccp. 16: 3749-56. PMID 24424497 DOI: 10.1039/C3Cp54093F |
0.34 |
|
| 2014 |
Qiao Y, Han KL. Theoretical investigations toward the tandem reactions of N-aziridinyl imine compounds forming triquinanes via trimethylenemethane diyls: mechanisms and stereoselectivity. Organic & Biomolecular Chemistry. 12: 1220-31. PMID 24336836 DOI: 10.1039/C3Ob42115E |
0.359 |
|
| 2014 |
Zhou P, Liu J, Han K, He G. The photoisomerization of 11-cis-retinal protonated Schiff base in gas phase: insight from spin-flip density functional theory. Journal of Computational Chemistry. 35: 109-20. PMID 24248974 DOI: 10.1002/Jcc.23463 |
0.32 |
|
| 2013 |
Qiao Y, Han K, Zhan CG. Fundamental reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of heroin. Biochemistry. 52: 6467-79. PMID 23992153 DOI: 10.1021/Bi400709V |
0.364 |
|
| 2013 |
Ding J, Zhang L, Zhang Y, Han KL. A reactive molecular dynamics study of n-heptane pyrolysis at high temperature. The Journal of Physical Chemistry. A. 117: 3266-78. PMID 23544797 DOI: 10.1021/Jp311498U |
0.328 |
|
| 2013 |
Zhang PY, Han KL. Adiabatic/nonadiabatic state-to-state reactive scattering dynamics implemented on graphics processing units. The Journal of Physical Chemistry. A. 117: 8512-8. PMID 23391255 DOI: 10.1021/Jp400102R |
0.339 |
|
| 2013 |
Fan G, Han K, He G. Time‐dependent Density Functional‐based Tight‐bind Method Efficiently Implemented with OpenMP Parallel and GPU Acceleration Chinese Journal of Chemical Physics. 26: 635-645. DOI: 10.1063/1674-0068/26/06/635-645 |
0.304 |
|
| 2013 |
Li W, Han K. 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: 1293-1299. DOI: 10.1007/S10910-013-0145-8 |
0.32 |
|
| 2012 |
Gao AH, Li B, Zhang PY, Han KL. Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene. The Journal of Chemical Physics. 137: 204305. PMID 23206001 DOI: 10.1063/1.4767459 |
0.403 |
|
| 2012 |
Zhang AJ, Zhang PY, Chu TS, Han KL, He GZ. Quantum dynamical study of the electronic nonadiabaticity in the D + DBr → Br(Br*) + D2 reaction on new diabatic potential energy surfaces. The Journal of Chemical Physics. 137: 194305. PMID 23181304 DOI: 10.1063/1.4766355 |
0.388 |
|
| 2012 |
Zhou P, Liu J, Yang S, Chen J, Han K, He G. The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives. Physical Chemistry Chemical Physics : Pccp. 14: 15191-8. PMID 23042032 DOI: 10.1039/C2Cp42167D |
0.399 |
|
| 2012 |
Qiao Y, Han KL. Elucidation of the reaction mechanisms and diastereoselectivities of phosphine-catalyzed [4 + 2] annulations between allenoates and ketones or aldimines. Organic & Biomolecular Chemistry. 10: 7689-706. PMID 22903528 DOI: 10.1039/C2Ob25965F |
0.369 |
|
| 2012 |
Huang JD, Wen SH, Han KL. First-principles investigation of the electronic and conducting properties of oligothienoacenes and their derivatives. Chemistry, An Asian Journal. 7: 1032-40. PMID 22337617 DOI: 10.1002/Asia.201100904 |
0.326 |
|
| 2012 |
He HX, Lu RF, Zhang PY, Han KL, He GZ. Dissociation and ionization competing processes for H2+ in intense laser field: which one is larger? The Journal of Chemical Physics. 136: 024311. PMID 22260583 DOI: 10.1063/1.3676065 |
0.314 |
|
| 2012 |
Zhao GJ, Han KL. Hydrogen bonding in the electronic excited state. Accounts of Chemical Research. 45: 404-13. PMID 22070387 DOI: 10.1021/Ar200135H |
0.343 |
|
| 2012 |
He HX, Lu RF, Zhang PY, Han KL, He GZ. Direct multi-photon ionizations of H + 2 in intense laser fields Journal of Physics B: Atomic, Molecular and Optical Physics. 45. DOI: 10.1088/0953-4075/45/8/085103 |
0.35 |
|
| 2012 |
Yang S, Liu J, Zhou P, Chen J, Han K, He G. Mechanisms of ultrafast fluorescence depletion spectroscopy and applications to measure slovation dynamics of coummarin 153 in methanol Journal of Luminescence. 132: 2275-2280. DOI: 10.1016/J.Jlumin.2012.03.062 |
0.324 |
|
| 2011 |
Li D, Huang X, Han K, Zhan CG. Catalytic mechanism of cytochrome P450 for 5'-hydroxylation of nicotine: fundamental reaction pathways and stereoselectivity. Journal of the American Chemical Society. 133: 7416-27. PMID 21513309 DOI: 10.1021/Ja111657J |
0.33 |
|
| 2011 |
Li GY, Zhao GJ, Han KL, He GZ. A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin. Journal of Computational Chemistry. 32: 668-74. PMID 20845422 DOI: 10.1002/Jcc.21651 |
0.378 |
|
| 2011 |
He H, Lu R, Zhang P, Guo Y, Han K, He G. Theoretical investigation of the origin of the multipeak structure of kinetic-energy-release spectra from charge-resonance-enhanced ionization ofH2+in intense laser fields Physical Review A. 84. DOI: 10.1103/Physreva.84.033418 |
0.326 |
|
| 2011 |
Chai S, Wen S, Han K. Understanding electron-withdrawing substituent effect on structural, electronic and charge transport properties of perylene bisimide derivatives Organic Electronics. 12: 1806-1814. DOI: 10.1016/J.Orgel.2011.07.008 |
0.316 |
|
| 2011 |
Su Y, Song G, Han K, Li X. Theoretical studies of iridium-mediated tautomerization of substituted pyridines Journal of Organometallic Chemistry. 696: 1640-1646. DOI: 10.1016/J.Jorganchem.2011.01.029 |
0.349 |
|
| 2011 |
Yang S, Liu J, Zhou P, Han K, He G. Photo-induced intramolecular charge transfer from antenna to anchor groups in phenoxazine dyes Chemical Physics Letters. 512: 66-69. DOI: 10.1016/J.Cplett.2011.06.088 |
0.327 |
|
| 2011 |
Ding J, Zhang L, Han K. Thermal rate constants of the pyrolysis of n-Heptane Combustion and Flame. 158: 2314-2324. DOI: 10.1016/J.Combustflame.2011.04.015 |
0.327 |
|
| 2010 |
Zhang PY, Lu RF, Chu TS, Han KL. Nonadiabatic quantum reactive scattering of the OH(A 2Σ+) + D2. The Journal of Chemical Physics. 133: 174316. PMID 21054041 DOI: 10.1063/1.3502468 |
0.373 |
|
| 2010 |
Yang H, Han K, Schatz GC, Smith SC, Hankel M. Exact and truncated Coriolis coupling calculations for the S(1D)+HD reaction employing the ground adiabatic electronic state. Physical Chemistry Chemical Physics : Pccp. 12: 12711-8. PMID 20737083 DOI: 10.1039/C0Cp00850H |
0.332 |
|
| 2010 |
Wen SH, Deng WQ, Han KL. Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials. Physical Chemistry Chemical Physics : Pccp. 12: 9267-75. PMID 20614051 DOI: 10.1039/B923862J |
0.31 |
|
| 2010 |
Yang H, Hankel M, Varandas A, Han K. Nonadiabatic quantum dynamics calculations for the N + NH → N2 + H reaction Physical Chemistry Chemical Physics. 12: 9619-9623. PMID 20607172 DOI: 10.1039/C003930F |
0.386 |
|
| 2010 |
Li D, Wang Y, Han K, Zhan CG. Fundamental reaction pathways for cytochrome P450-catalyzed 5'-hydroxylation and N-demethylation of nicotine. The Journal of Physical Chemistry. B. 114: 9023-30. PMID 20572647 DOI: 10.1021/Jp102225E |
0.335 |
|
| 2010 |
Cheng S, Song P, Yang S, Yin H, Han K. Fluorescence and solvent-dependent phosphorescence studies of o-nitrobenzaldehyde: a combined experimental and theoretical investigation. Physical Chemistry Chemical Physics : Pccp. 12: 9067-74. PMID 20526512 DOI: 10.1039/C002270E |
0.387 |
|
| 2010 |
Zhang PY, Lu RF, Chu TS, Han KL. Quenching of OH(A(2)Sigma(+)) by H(2) through conical intersections: highly excited products in nonreactive channel. The Journal of Physical Chemistry. A. 114: 6565-8. PMID 20499943 DOI: 10.1021/Jp1024069 |
0.368 |
|
| 2010 |
Li A, Lu RF, Wang Y, Wang X, Han KL, Deng WQ. Lithium-doped conjugated microporous polymers for reversible hydrogen storage. Angewandte Chemie (International Ed. in English). 49: 3330-3. PMID 20358565 DOI: 10.1002/Anie.200906936 |
0.323 |
|
| 2010 |
Wang Y, Li D, Han K, Shaik S. An acyl group makes a difference in the reactivity patterns of cytochrome P450 catalyzed N-demethylation of substituted N,N-dimethylbenzamides-high spin selective reactions. The Journal of Physical Chemistry. B. 114: 2964-70. PMID 20146528 DOI: 10.1021/Jp9097974 |
0.337 |
|
| 2010 |
Li GY, Zhao GJ, Liu YH, Han KL, He GZ. TD-DFT study on the sensing mechanism of a fluorescent chemosensor for fluoride: excited-state proton transfer. Journal of Computational Chemistry. 31: 1759-65. PMID 20082387 DOI: 10.1002/Jcc.21466 |
0.382 |
|
| 2010 |
Lv SJ, Zhang PY, Han KL, He GZ. Exact quantum scattering study of the Ne+H(2) (+) reaction on a new ab initio potential energy surface. The Journal of Chemical Physics. 132: 014303. PMID 20078157 DOI: 10.1063/1.3277120 |
0.377 |
|
| 2010 |
Chen XF, Hou CY, Han KL. DFT study of intermolecular [4 + 2] versus [3 + 2] cycloadditions in the dimerization of 2,4,6-trinitrotoluene (TNT): regioselectivity and stereoselectivity. The Journal of Physical Chemistry. A. 114: 1169-77. PMID 20017517 DOI: 10.1021/Jp909670W |
0.374 |
|
| 2010 |
Wang Y, Han K. Steric hindrance effect of the equatorial ligand on Fe(IV)O and Ru(IV)O complexes: a density functional study. Journal of Biological Inorganic Chemistry. 15: 351-359. PMID 19916032 DOI: 10.1007/S00775-009-0607-4 |
0.355 |
|
| 2010 |
Li B, Chu TS, Han KL. Non-Born-Oppenheimer dynamics calculations using the coherent switching with decay of mixing method. Journal of Computational Chemistry. 31: 362-70. PMID 19479734 DOI: 10.1002/Jcc.21329 |
0.407 |
|
| 2010 |
Ji S, Wu W, Wu W, Song P, Han K, Wang Z, Liu S, Guo H, Zhao J. Tuning the luminescence lifetimes of ruthenium(ii) polypyridine complexes and its application in luminescent oxygen sensing Journal of Materials Chemistry. 20: 1953. DOI: 10.1039/B916468E |
0.319 |
|
| 2010 |
Kang L, Han K. Adsorption and dehydrogenation of methanol on alkali-cation-exchanged zeolite: A first-principles density functional study Microporous and Mesoporous Materials. 127: 90-95. DOI: 10.1016/J.Micromeso.2009.06.034 |
0.35 |
|
| 2010 |
Liu Y, Zhao G, Li G, Han K. Fluorescence quenching phenomena facilitated by excited-state hydrogen bond strengthening for fluorenone derivatives in alcohols Journal of Photochemistry and Photobiology a: Chemistry. 209: 181-185. DOI: 10.1016/J.Jphotochem.2009.11.012 |
0.349 |
|
| 2010 |
Chen X, Liu J, Meng Z, Han K. Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: a first-principles DFT study Theoretical Chemistry Accounts. 127: 327-344. DOI: 10.1007/S00214-009-0720-Z |
0.332 |
|
| 2010 |
Wu W, Cheng C, Wu W, Guo H, Ji S, Song P, Han K, Zhao J, Zhang X, Wu Y, Du G. Tuning the Emission Colour of Triphenylamine-Capped Cyclometallated Platinum(II) Complexes and Their Application in Luminescent Oxygen Sensing and Organic Light-Emitting Diodes European Journal of Inorganic Chemistry. 2010: 4683-4696. DOI: 10.1002/Ejic.201000327 |
0.3 |
|
| 2009 |
Zhou P, Song P, Liu J, Han K, He G. Experimental and theoretical study of the rotational reorientation dynamics of 7-aminocoumarin derivatives in polar solvents: hydrogen-bonding effects. Physical Chemistry Chemical Physics : Pccp. 11: 9440-9. PMID 19830327 DOI: 10.1039/B910043A |
0.331 |
|
| 2009 |
Song P, Sun SG, Liu JY, Xu YQ, Han KL, Peng XJ. Theoretical and experimental study on the intramolecular charge transfer excited state of the new highly fluorescent terpyridine compound. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 74: 753-7. PMID 19720560 DOI: 10.1016/J.Saa.2009.08.010 |
0.382 |
|
| 2009 |
Cheng SB, Zhou CH, Yin HM, Sun JL, Han KL. OH produced from o-nitrophenol photolysis: a combined experimental and theoretical investigation. The Journal of Chemical Physics. 130: 234311. PMID 19548731 DOI: 10.1063/1.3152635 |
0.383 |
|
| 2009 |
Liu XJ, Li B, Han KL, Sun ST, Xing XP, Tang ZC. Experimental and theoretical studies of complexes of [Pb(m)Ag](-) (m = 1-4). Physical Chemistry Chemical Physics : Pccp. 11: 1043-9. PMID 19543601 DOI: 10.1039/B812460D |
0.372 |
|
| 2009 |
Zhao GJ, Han KL. Role of intramolecular and intermolecular hydrogen bonding in both singlet and triplet excited states of aminofluorenones on internal conversion, intersystem crossing, and twisted intramolecular charge transfer. The Journal of Physical Chemistry. A. 113: 14329-35. PMID 19480423 DOI: 10.1021/Jp903200X |
0.331 |
|
| 2009 |
Chai S, Zhao GJ, Song P, Yang SQ, Liu JY, Han KL. Reconsideration of the excited-state double proton transfer (ESDPT) in 2-aminopyridine/acid systems: role of the intermolecular hydrogen bonding in excited states. Physical Chemistry Chemical Physics : Pccp. 11: 4385-90. PMID 19458842 DOI: 10.1039/B816589K |
0.36 |
|
| 2009 |
Zhou CH, Cheng SB, Sun JL, Yin HM, Han KL, He GZ. Dynamics of OH formation in the photodissociation of o-nitrobenzoic acid at 295 and 355 nm. The Journal of Physical Chemistry. A. 113: 4923-9. PMID 19385675 DOI: 10.1021/Jp900567U |
0.329 |
|
| 2009 |
Chu TS, Han KL, Hankel M, Balint-Kurti GG, Kuppermann A, Abrol R. Nonadiabatic effects in the H + H2 exchange reaction: accurate quantum dynamics calculations at a state-to-state level. The Journal of Chemical Physics. 130: 144301. PMID 19368439 DOI: 10.1063/1.3089724 |
0.403 |
|
| 2009 |
Cheng SB, Zhou CH, Yin HM, Sun JL, Han KL. Photolysis of o-nitrobenzaldehyde in the gas phase: a new OH* formation channel. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 1135-42. PMID 19334025 DOI: 10.1002/Cphc.200800735 |
0.358 |
|
| 2009 |
Yue XF, Sun JL, Yin HM, Wei Q, Han KL. Photodissociation dynamics of alkyl nitrites at 266 and 355 nm: the OH product channel. The Journal of Physical Chemistry. A. 113: 3303-10. PMID 19284722 DOI: 10.1021/Jp810731D |
0.365 |
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| 2009 |
Wang Y, Wang Y, Han K. Theoretical study of cyclohexane hydroxylation by three possible isomers of [FeIV(O)(R-TPEN)] 2+: does the pentadentate ligand wrapping around the metal center differently lead to the different stability and reactivity? Journal of Biological Inorganic Chemistry. 14: 533-545. PMID 19172312 DOI: 10.1007/S00775-009-0468-X |
0.365 |
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| 2009 |
Zhao GJ, Han KL. Excited state electronic structures and photochemistry of heterocyclic annulated perylene (HAP) materials tuned by heteroatoms: S, Se, N, O, C, Si, and B. The Journal of Physical Chemistry. A. 113: 4788-94. PMID 19049344 DOI: 10.1021/Jp8083666 |
0.35 |
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| 2009 |
Gao Y, Sun S, Han K. Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4'-(COOEt)2-2,2'-bpy)(CO)3py]PF6. Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 71: 2016-2022. PMID 18799350 DOI: 10.1016/J.Saa.2008.07.044 |
0.376 |
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| 2009 |
Yang H, Han KL, Nanbu S, Balint-Kurti GG, Zhang H, Smith SC, Hankel M. Initial rotational quantum state excitation and isotopic effects for the o(1d)+hcl→ oh+cl (ocl+h) reaction Journal of Theoretical and Computational Chemistry. 8: 1003-1024. DOI: 10.1142/S0219633609005209 |
0.4 |
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| 2009 |
Chen X, Yang K, Han K. Theoretical Study of 1,3-Dipolar Cycloaddition of Hydrazoic Acid to Substituted Ynamines Chinese Journal of Chemical Physics. 22: 143-148. DOI: 10.1088/1674-0068/22/02/143-148 |
0.349 |
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| 2009 |
Zhou P, Liu J, Song P, Han K, He G. Rotational reorientation dynamics of Rhodamine 700 in different excited states Journal of Luminescence. 129: 283-289. DOI: 10.1016/J.Jlumin.2008.10.002 |
0.334 |
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| 2009 |
Cheng SB, Zhou CH, Yin HM, Han KL. Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation Chemical Physics Letters. 481: 39-45. DOI: 10.1016/J.Cplett.2009.09.055 |
0.335 |
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| 2009 |
Chu T, Varandas AJ, Han K. Nonadiabatic effects in D++H2 and H++D2 Chemical Physics Letters. 471: 222-228. DOI: 10.1016/J.Cplett.2009.02.049 |
0.352 |
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| 2008 |
Li D, Wang Y, Yang C, Han K. Theoretical study of N-dealkylation of N-cyclopropyl-N-methylaniline catalyzed by cytochrome P450: insight into the origin of the regioselectivity. Dalton Transactions (Cambridge, England : 2003). 291-7. PMID 19089010 DOI: 10.1039/B810767J |
0.309 |
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| 2008 |
Yang H, Han KL, Nanbu S, Nakamura H, Balint-Kurti GG, Zhang H, Smith SC, Hankel M. Quantum mechanical calculation of energy dependence of OCl/OH product branching ratio and product quantum state distributions for the O(1D) + HCl reaction on all three contributing electronic state potential energy surfaces. The Journal of Physical Chemistry. A. 112: 7947-60. PMID 18683915 DOI: 10.1021/Jp803673Y |
0.392 |
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| 2008 |
Lu RF, Zhang PY, Han KL. Attosecond-resolution quantum dynamics calculations for atoms and molecules in strong laser fields. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 77: 066701. PMID 18643391 DOI: 10.1103/Physreve.77.066701 |
0.323 |
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| 2008 |
Liu XJ, Han KL, Sun ST, Tang ZC, Qin ZB, Cui ZF. Experimental and theoretical studies on the complexes of [Pb(m)-pyridyl]- (m = 1-4). The Journal of Physical Chemistry. A. 112: 6850-8. PMID 18613655 DOI: 10.1021/Jp711459X |
0.364 |
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| 2008 |
Zhao GJ, Chen RK, Sun MT, Liu JY, Li GY, Gao YL, Han KL, Yang XC, Sun L. Photoinduced intramolecular charge transfer and S2 fluorescence in thiophene-pi-conjugated donor-acceptor systems: experimental and TDDFT studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 6935-47. PMID 18576458 DOI: 10.1002/Chem.200701868 |
0.343 |
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| 2008 |
Wei Q, Sun JL, Yue XF, Cheng SB, Zhou CH, Yin HM, Han KL. OH fragment from benzoic acid monomer photolysis: threshold and product state distribution. The Journal of Physical Chemistry. A. 112: 4727-31. PMID 18457374 DOI: 10.1021/Jp711806U |
0.34 |
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| 2008 |
Chu TS, Han KL. Effect of Coriolis coupling in chemical reaction dynamics. Physical Chemistry Chemical Physics : Pccp. 10: 2431-41. PMID 18446243 DOI: 10.1039/B715180B |
0.324 |
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| 2008 |
Zhou P, Song P, Liu J, Shi Y, Han K, He G. Rotational reorientation dynamics of oxazine 750 in polar solvents. The Journal of Physical Chemistry. A. 112: 3646-55. PMID 18363391 DOI: 10.1021/Jp7120998 |
0.336 |
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| 2008 |
Li B, Han KL. The three-dimensional nonadiabatic dynamics calculation of DH(2)(+) and HD(2)(+) systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory. The Journal of Chemical Physics. 128: 114116. PMID 18361563 DOI: 10.1063/1.2884928 |
0.324 |
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| 2008 |
Zhao GJ, Han KL. Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol. Journal of Computational Chemistry. 29: 2010-7. PMID 18351604 DOI: 10.1002/Jcc.20957 |
0.355 |
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| 2008 |
Zhang PY, Lu RF, Zhang AJ, Chu TS, Han KL. Full six-dimensional nonadiabatic quantum dynamics calculation for the energy pooling reaction O(2)(a (1)Delta)+O(2)(a (1)Delta)-->O(2)(b (1)Sigma)+O(2)(X (3)Sigma). The Journal of Chemical Physics. 128: 091103. PMID 18331079 DOI: 10.1063/1.2884352 |
0.372 |
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| 2008 |
Yang H, Han KL, Nanbu S, Nakamura H, Balint-Kurti GG, Zhang H, Smith SC, Hankel M. Quantum dynamical study of the O(1D)+HCl reaction employing three electronic state potential energy surfaces. The Journal of Chemical Physics. 128: 014308. PMID 18190197 DOI: 10.1063/1.2813414 |
0.37 |
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| 2008 |
Zhao GJ, Han KL. Site-specific solvation of the photoexcited protochlorophyllide a in methanol: formation of the hydrogen-bonded intermediate state induced by hydrogen-bond strengthening. Biophysical Journal. 94: 38-46. PMID 17827245 DOI: 10.1529/Biophysj.107.113738 |
0.32 |
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| 2008 |
GE M, CHU T, HAN K. AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N+OH REACTION Journal of Theoretical and Computational Chemistry. 7: 607-613. DOI: 10.1142/S021963360800399X |
0.366 |
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| 2008 |
Wen S, Deng W, Han K. Endohedral BN Metallofullerene M@B36N36 Complex As Promising Hydrogen Storage Materials The Journal of Physical Chemistry C. 112: 12195-12200. DOI: 10.1021/Jp801893F |
0.31 |
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| 2008 |
Kang L, Zhang T, Liu Z, Han K. Methanol Adsorption in Isomorphously Substituted AlPO-34 Clusters and Periodic Density Functional Theory Calculations The Journal of Physical Chemistry C. 112: 5526-5532. DOI: 10.1021/Jp709669P |
0.309 |
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| 2008 |
Chen R, Zhao G, Yang X, Jiang X, Liu J, Tian H, Gao Y, Liu X, Han K, Sun M, Sun L. Photoinduced intramolecular charge-transfer state in thiophene-π-conjugated donor–acceptor molecules Journal of Molecular Structure. 876: 102-109. DOI: 10.1016/J.Molstruc.2007.05.045 |
0.312 |
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| 2008 |
KANG L, DENG W, HAN K, ZHANG T, LIU Z. A DFT study of adsorption hydrogen on the Li-FAU zeolite International Journal of Hydrogen Energy. 33: 105-110. DOI: 10.1016/J.Ijhydene.2007.08.027 |
0.303 |
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| 2008 |
Zhou CH, Cheng SB, Sun JL, Yin HM, Han KL, He GZ. Photodissociation dynamics of benzenesulfonic acid at 266 nm: OH detection by laser-induced fluorescence Chemical Physics Letters. 466: 27-31. DOI: 10.1016/J.Cplett.2008.10.021 |
0.343 |
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| 2008 |
Wei Q, Yin H, Sun J, Yue X, Han K. The dynamics of OH channel in the 266 and 355 nm photodissociation of 2-nitrophenol Chemical Physics Letters. 463: 340-344. DOI: 10.1016/J.Cplett.2008.08.080 |
0.325 |
|
| 2008 |
Zhao G, Liu Y, Han K, Dou Y. Dynamic simulation study on ultrafast excited-state torsional dynamics of 9,9′-bianthryl (BA) in gas phase: Real-time observation of novel oscillation behavior with the torsional coordinate Chemical Physics Letters. 453: 29-34. DOI: 10.1016/J.Cplett.2008.01.015 |
0.313 |
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| 2008 |
Yue XF, Sun JL, Zhou CH, Cheng SB, Yin HM, Han KL. Photodissociation dynamics of n-butyl nitrite at 266 nm: Internal state distributions of nascent NO fragments Chemical Physics Letters. 452: 14-19. DOI: 10.1016/J.Cplett.2007.12.025 |
0.351 |
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| 2008 |
Zhou L, Shi Y, Liu J, Han K. The effect of hydrogen-bond in alcoholic solvent on the solvation ultrafast dynamics of oxazine 750 dye Science Bulletin. 53: 1951-1954. DOI: 10.1007/S11434-008-0218-4 |
0.311 |
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| 2007 |
Zhao GJ, Han KL, Lei YB, Dou YS. Ultrafast excited-state dynamics of tetraphenylethylene studied by semiclassical simulation. The Journal of Chemical Physics. 127: 094307. PMID 17824739 DOI: 10.1063/1.2768347 |
0.362 |
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| 2007 |
Liu X, Wang Y, Han K. Systematic study on the mechanism of aldehyde oxidation to carboxylic acid by cytochrome P450 Journal of Biological Inorganic Chemistry. 12: 1073-1081. PMID 17661096 DOI: 10.1007/S00775-007-0277-Z |
0.343 |
|
| 2007 |
Zhao GJ, Han KL. Novel infrared spectra for intermolecular dihydrogen bonding of the phenol-borane-trimethylamine complex in electronically excited state. The Journal of Chemical Physics. 127: 024306. PMID 17640127 DOI: 10.1063/1.2752808 |
0.359 |
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| 2007 |
Zhao GJ, Liu JY, Zhou LC, Han KL. Site-selective photoinduced electron transfer from alcoholic solvents to the chromophore facilitated by hydrogen bonding: a new fluorescence quenching mechanism. The Journal of Physical Chemistry. B. 111: 8940-5. PMID 17616225 DOI: 10.1021/Jp0734530 |
0.342 |
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| 2007 |
Zhao GJ, Han KL. Ultrafast hydrogen bond strengthening of the photoexcited fluorenone in alcohols for facilitating the fluorescence quenching. The Journal of Physical Chemistry. A. 111: 9218-23. PMID 17608458 DOI: 10.1021/Jp0719659 |
0.345 |
|
| 2007 |
Wan S, Liu S, Zhao G, Chen M, Han K, Sun M. Photoabsorption of green and red fluorescent protein chromophore anions in vacuo. Biophysical Chemistry. 129: 218-223. PMID 17604900 DOI: 10.1016/J.Bpc.2007.06.003 |
0.345 |
|
| 2007 |
Chu TS, Han KL, Hankel M, Balint-Kurti GG. Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D2 reaction. The Journal of Chemical Physics. 126: 214303. PMID 17567192 DOI: 10.1063/1.2735624 |
0.371 |
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| 2007 |
Wang Y, Kumar D, Yang C, Han K, Shaik S. Theoretical study of N-demethylation of substituted N,N-dimethylanilines by cytochrome P450: the mechanistic significance of kinetic isotope effect profiles. The Journal of Physical Chemistry. B. 111: 7700-10. PMID 17559261 DOI: 10.1021/Jp072347V |
0.37 |
|
| 2007 |
Lu RF, Zhang PY, Chu TS, Xie TX, Han KL. Spin-orbit effect in the energy pooling reaction O2(a 1Delta)+O2(a 1Delta)-->O2(b 1Sigma)+O2(X 3Sigma). The Journal of Chemical Physics. 126: 124304. PMID 17411120 DOI: 10.1063/1.2713399 |
0.358 |
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| 2007 |
Zhao GJ, Han KL. Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: theoretical study. The Journal of Physical Chemistry. A. 111: 2469-74. PMID 17388339 DOI: 10.1021/Jp068420J |
0.344 |
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| 2007 |
Wei ZZ, Li BT, Zhang HX, Sun CC, Han KL. A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method. Journal of Computational Chemistry. 28: 467-77. PMID 17186486 DOI: 10.1002/Jcc.20538 |
0.423 |
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| 2007 |
Qi Y, Han K, Varandas AJC. Direct Dynamics Simulation of Reaction Between F2and Ethylene Chinese Journal of Chemical Physics. 20: 109-112. DOI: 10.1360/Cjcp2007.20(2).109.4 |
0.303 |
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| 2007 |
Yue X, Sun J, Wei Q, Yin H, Han K. Photodissociation Dynamics of Nitromethane and Nitroethane at 266 nm Chinese Journal of Chemical Physics. 20: 401-406. DOI: 10.1088/1674-0068/20/04/401-406 |
0.354 |
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| 2007 |
QUAN W, TANG P, TANG B, HAN K. Quantum Wave Packet Studies on F + HBr Reaction Chemical Research in Chinese Universities. 23: 96-100. DOI: 10.1016/S1005-9040(07)60019-1 |
0.373 |
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| 2007 |
HAN K, HE G. Photochemistry of aryl halides: Photodissociation dynamics Journal of Photochemistry and Photobiology C: Photochemistry Reviews. 8: 55-66. DOI: 10.1016/J.Jphotochemrev.2007.03.002 |
0.361 |
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| 2007 |
Wei Q, Sun J, Yue X, Yin H, Han K. Photodissociation dynamics of benzoic acid monomer at 266nm: The OH product channel Chemical Physics Letters. 448: 11-15. DOI: 10.1016/J.Cplett.2007.09.069 |
0.335 |
|
| 2007 |
Hu J, Meng Q, Han K. Time-resolved photoelectron spectra of Br2 molecule in intense laser field Chemical Physics Letters. 442: 17-20. DOI: 10.1016/J.Cplett.2007.05.061 |
0.315 |
|
| 2007 |
Zhou L, Liu J, Zhao G, Shi Y, Peng X, Han K. The ultrafast dynamics of near-infrared heptamethine cyanine dye in alcoholic and aprotic solvents Chemical Physics. 333: 179-185. DOI: 10.1016/J.Chemphys.2007.01.019 |
0.32 |
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| 2007 |
Hu J, Liu F, Meng Q, Han K. Probing the ultrafast photoelectron spectra of Br2 molecule International Journal of Quantum Chemistry. 107: 1994-1998. DOI: 10.1002/Qua.21364 |
0.337 |
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| 2007 |
Ju L, Han K, Varandas AJC. Variational transition-state theory study of the atmospheric reaction OH + O3→ HO2+ O2 International Journal of Chemical Kinetics. 39: 148-153. DOI: 10.1002/Kin.20226 |
0.363 |
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| 2006 |
Zhang L, Ren T, Wang H, Wang M, Yang C, Han K. Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond (001)-2 x 1 surface. The Journal of Physical Chemistry. B. 110: 23395-402. PMID 17107190 DOI: 10.1021/Jp063714Q |
0.318 |
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| 2006 |
Sun M, Pullerits T, Kjellberg P, Beenken WJD, Han K. Control of emission by intermolecular fluorescence resonance energy transfer and intermolecular charge transfer Journal of Physical Chemistry A. 110: 6324-6328. PMID 16686468 DOI: 10.1021/Jp060275M |
0.379 |
|
| 2006 |
Wang Y, Wang H, Wang Y, Yang C, Yang L, Han K. Theoretical study of the mechanism of acetaldehyde hydroxylation by compound I of CYP2E1. The Journal of Physical Chemistry. B. 110: 6154-9. PMID 16553429 DOI: 10.1021/Jp060033M |
0.341 |
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| 2006 |
Li Z, Nguyen P, Leon MFd, Wang JH, Han K, He GZ. Experimental and theoretical study of reaction of OH with 1,3-butadiene. Journal of Physical Chemistry A. 110: 2698-2708. PMID 16494381 DOI: 10.1021/Jp0556557 |
0.316 |
|
| 2006 |
Chu TS, Han KL, Varandas AJ. A quantum wave packet dynamics study of the N(2D) + H2 reaction. The Journal of Physical Chemistry. A. 110: 1666-71. PMID 16435830 DOI: 10.1021/Jp054572N |
0.383 |
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| 2006 |
Shi Y, Shiu YJ, Su C, Lin SH, Han K. Transient Absorption of the Chlorophyll a in Ethanol Chinese Journal of Chemical Physics. 19: 6-10. DOI: 10.1360/Cjcp2006.19(1).6.5 |
0.313 |
|
| 2006 |
WANG H, YANG C, WAN B, HAN K. THE PECULIAR ELECTRONIC STRUCTURE OF THE DI-METALLOCENE: THE EVIDENCE FOR THE STABILITY AND THE CHARACTER OF METAL–METAL BOND Journal of Theoretical and Computational Chemistry. 5: 461-473. DOI: 10.1142/S0219633606002398 |
0.312 |
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| 2006 |
TANG P, QUAN W, TANG B, HAN K. STRONG VIBRATIONAL ENHANCEMENT OF SUBSTANTIALLY ENDOTHERMIC REACTION K + HF: A TIME-DEPENDENT QUANTUM WAVE PACKET STUDY Journal of Theoretical and Computational Chemistry. 5: 243-253. DOI: 10.1142/S0219633606002167 |
0.379 |
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| 2006 |
QI Y, CHEN X, HAN K. DIRECT DYNAMICS INVESTIGATION ON MECHANISM OF REACTION BETWEEN TRICHLORIDE AND H RADICAL Journal of Theoretical and Computational Chemistry. 5: 51-57. DOI: 10.1142/S0219633606002039 |
0.304 |
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| 2006 |
Chu T, Zhang Y, Han K. The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions International Reviews in Physical Chemistry. 25: 201-235. DOI: 10.1080/01442350600677929 |
0.328 |
|
| 2006 |
Chu T, Zhang X, Ju L, Yao L, Han KL, Wang M, Zhang JZH. First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F + CH4 → HF + CH3 Chemical Physics Letters. 424: 243-246. DOI: 10.1016/J.Cplett.2006.03.101 |
0.36 |
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| 2006 |
Varandas AJ, Chu T, Han K, Caridade PJ. Accurate rate constant and quantum effects for N(2D)+H2 reaction Chemical Physics Letters. 421: 415-420. DOI: 10.1016/J.Cplett.2006.01.073 |
0.362 |
|
| 2006 |
Li Y, Sun J, Han K, He G, Li Z. The dynamics of NO radical formation in the UV 266nm photodissociation of nitroethane Chemical Physics Letters. 421: 232-236. DOI: 10.1016/J.Cplett.2006.01.055 |
0.36 |
|
| 2006 |
Chen X, Zhang X, Han K, Varandas AJC. Ab initio study of the H + ClONO2 reaction Chemical Physics Letters. 421: 453-459. DOI: 10.1016/J.Cplett.2005.12.103 |
0.373 |
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| 2006 |
Ma J, Chen M, Cong S, Han K. Stereodynamics study of the reaction Chemical Physics. 327: 529-535. DOI: 10.1016/J.Chemphys.2006.06.010 |
0.325 |
|
| 2006 |
Wang H, Yang C, Han K. Density functional study of the l-proline-catalyzed α-aminoxylation of aldehydes reaction: The reaction mechanism and selectivity Structural Chemistry. 17: 97-104. DOI: 10.1007/S11224-006-9001-9 |
0.346 |
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| 2006 |
Zhang X, Han KL. High-order symplectic integration in quasi-classical trajectory simulation: Case study for O( 1D) + H 2 International Journal of Quantum Chemistry. 106: 1815-1819. DOI: 10.1002/Qua.20929 |
0.311 |
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| 2005 |
Lu RF, Chu TS, Han KL. Quantum wave packet study of the H+ + D2 reaction on diabatic potential energy surfaces. The Journal of Physical Chemistry. A. 109: 6683-8. PMID 16834020 DOI: 10.1021/Jp0520401 |
0.385 |
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| 2005 |
Chu TS, Lu RF, Han KL, Tang XN, Xu HF, Ng CY. A time-dependent wave-packet quantum scattering study of the reaction H2+(v = 0-2,4,6;j = 1) + He--> HeH+ + H. The Journal of Chemical Physics. 122: 244322. PMID 16035772 DOI: 10.1063/1.1948380 |
0.364 |
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| 2005 |
Chu TS, Zhang X, Han KL. A quantum wave-packet study of intersystem crossing effects in the O(3P2,1,0,1D2)+H2 reaction. The Journal of Chemical Physics. 122: 214301. PMID 15974732 DOI: 10.1063/1.1924507 |
0.36 |
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| 2005 |
WANG D, YANG M, HAN K, ZHANG D. THE FAILURE OF CS APPROXIMATION IN QUANTUM REACTION SCATTERING WITH DOUBLE DEEP WELL: TIME-DEPENDENT CALCULATION FOR O + NH REACTION Journal of Theoretical and Computational Chemistry. 4: 857-865. DOI: 10.1142/S0219633605001891 |
0.345 |
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| 2005 |
Sun Q, Qin M, Bu Y, Han K. Structural properties and electron transfer reactivity of NX3/NX3+ (X=H, F) coupling systems Journal of Molecular Structure: Theochem. 714: 165-174. DOI: 10.1016/J.Theochem.2004.09.043 |
0.311 |
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| 2005 |
Ju LP, Xie TX, Zhang X, Han KL. A modified potential energy surface for the C2H + H2 → C2H2 + H reaction and a theoretical study on its rate constants Chemical Physics Letters. 409: 249-254. DOI: 10.1016/J.Cplett.2005.05.008 |
0.349 |
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| 2005 |
Liu Y, Meng H, Han K. Theoretical study of the stereodynamics of the reaction Cl+C3H8→C3H7+HCl Chemical Physics. 309: 223-230. DOI: 10.1016/J.Chemphys.2004.09.017 |
0.324 |
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| 2004 |
Chu TS, Xie TX, Han KL. Nonadiabatic energy transfer studies of O((1)D)+N(2)(X (1)Sigma(g) (+))-->O((3)P)+N(2)(X (1)Sigma(g) (+)) by time-dependent wave packet. The Journal of Chemical Physics. 121: 9352-60. PMID 15538854 DOI: 10.1063/1.1805514 |
0.325 |
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| 2004 |
Li P, Bu Y, Ai H, Yan S, Han K. Double Proton Transfer and One-Electron Oxidation Behaviors in Double H-Bonded Glycinamide−Formamidine Complex and Comparison with Biological Base Pair The Journal of Physical Chemistry B. 108: 16976-16982. DOI: 10.1021/Jp047567C |
0.364 |
|
| 2004 |
Qu Y, Li J, Han K. Dissociative Adsorption of Methylsilane on the Si(100)-2 × 1 Surface The Journal of Physical Chemistry B. 108: 15103-15109. DOI: 10.1021/Jp0376018 |
0.306 |
|
| 2004 |
Yang CL, Zhang X, Han KL. Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule Journal of Molecular Structure: Theochem. 678: 183-188. DOI: 10.1016/J.Theochem.2004.03.021 |
0.322 |
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| 2004 |
Yang CL, Zhang X, Han KL. Analytical potential energy function and spectroscopic parameters for the ground and excited states of NaH Journal of Molecular Structure: Theochem. 676: 209-213. DOI: 10.1016/J.Theochem.2004.02.010 |
0.362 |
|
| 2004 |
Yang C, Zhang X, Han K. Ab initio geometries, electronic structures of MgB2 molecule Journal of Molecular Structure: Theochem. 677: 11-14. DOI: 10.1016/J.Theochem.2004.01.041 |
0.362 |
|
| 2004 |
Qu Y, Wang Y, Li J, Han K. Quantum chemical study of surface reactions of glycine on the Si(100)-2×1 surface Surface Science. 569: 12-22. DOI: 10.1016/J.Susc.2004.07.032 |
0.312 |
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| 2004 |
Xie T, Zhang Y, Han K. The nonadiabatic quantum dynamics of the F(2P1/2, 2P3/2)+HD reaction on modified Alexander, Stark, and Werner potential energy surfaces Chemical Physics Letters. 398: 313-317. DOI: 10.1016/J.Cplett.2004.09.073 |
0.341 |
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| 2004 |
Hu J, Meng Q, Han K. Theoretical study of the femtosecond-resolved photoelectron spectrum of the N2 molecule Chemical Physics Letters. 393: 393-396. DOI: 10.1016/J.Cplett.2004.06.045 |
0.354 |
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| 2004 |
Sun J, Liu H, Wang H, Han K, Yang S. Photo-induced reactions in the gaseous metal ion-nucleobase complex Mg+–cytosine Chemical Physics Letters. 392: 285-290. DOI: 10.1016/J.Cplett.2004.05.031 |
0.335 |
|
| 2004 |
Yang G, Meng Q, Zhang X, Han K. Theoretical study on the formation mechanism of iso-CH2I-Cl International Journal of Quantum Chemistry. 97: 719-724. DOI: 10.1002/Qua.10767 |
0.379 |
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| 2003 |
Li J, Jiang WY, Han KL, He GZ, Li C. Density functional study on the mechanism of bicyclic guanidine-catalyzed Strecker reaction. The Journal of Organic Chemistry. 68: 8786-9. PMID 14604345 DOI: 10.1021/Jo034891F |
0.309 |
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| 2003 |
Zhang Y, Xie T, Han K, Zhang JZH. Time-dependent quantum wave packet calculation for nonadiabatic F(2P3/2,2P1/2)+H2 reaction The Journal of Chemical Physics. 119: 12921-12925. DOI: 10.1063/1.1626537 |
0.367 |
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| 2003 |
Sun J, Liu H, Han K, Yang S. Photo-induced reactions in the ion–molecule complex Mg+–OCNC2H5 Journal of Chemical Physics. 118: 10455-10460. DOI: 10.1063/1.1569912 |
0.334 |
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| 2003 |
Yin H, Sun J, Li Y, Han K, He G, Cong S. Photodissociation dynamics of the S2 state of CH3ONO: State distributions and alignment effects of the NO (X2Π) photofragment The Journal of Chemical Physics. 118: 8248-8255. DOI: 10.1063/1.1565311 |
0.338 |
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| 2003 |
Li Y, Sun J, Yin H, Han K, He G. Photodissociation of nitrobenzene at 266 nm: Experimental and theoretical approach The Journal of Chemical Physics. 118: 6244-6249. DOI: 10.1063/1.1557932 |
0.353 |
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| 2003 |
Chen M, Han K, Lou N. Theoretical study of stereodynamics for the reactions Cl+H2/HD/D2 The Journal of Chemical Physics. 118: 4463-4470. DOI: 10.1063/1.1545112 |
0.367 |
|
| 2003 |
Xie T, Zhang Y, Zhao M, Han K. Calculations of the F + HD reaction on three potential energy surfaces Phys. Chem. Chem. Phys.. 5: 2034-2038. DOI: 10.1039/B300763D |
0.364 |
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| 2003 |
Zhang Y, Xie T, Han K. Reactivity of the Ground and Excited Spin−Orbit States for the Reaction of the F(2P3/2,2P1/2) with D2 The Journal of Physical Chemistry A. 107: 10893-10896. DOI: 10.1021/Jp036118U |
0.374 |
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| 2003 |
Liu J, Fan W, Han K, Deng W, Xu D, Lou N. Ultrafast Vibrational and Thermal Relaxation of Dye Molecules in Solutions The Journal of Physical Chemistry A. 107: 10857-10861. DOI: 10.1021/Jp034722Z |
0.342 |
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| 2003 |
Wang JH, Han KL, He GZ, Li Z, Morris VR. Theoretical study of the C2(1Σg +,3Πu ) + H2O reaction mechanism Journal of Physical Chemistry A. 107: 9825-9833. DOI: 10.1021/Jp0345912 |
0.365 |
|
| 2003 |
Yao L, Han K, Song H, Zhang D. Close-Coupling Time-Dependent Quantum Dynamics Study of the H + HCl Reaction The Journal of Physical Chemistry A. 107: 2781-2786. DOI: 10.1021/Jp027056V |
0.375 |
|
| 2003 |
Liu J, Fan W, Han K, Xu D, Lou N. Ultrafast Dynamics of Dye Molecules in Solution as a Function of Temperature The Journal of Physical Chemistry A. 107: 1914-1917. DOI: 10.1021/Jp0268157 |
0.319 |
|
| 2003 |
Cong S, Han K, Lou N. Orientation and alignment of reagent molecules by two-photon excitation Physics Letters A. 306: 326-331. DOI: 10.1016/S0375-9601(02)01629-8 |
0.3 |
|
| 2003 |
Yan S, Bu Y, Qin M, Sun L, Han K. Golden-rule treatment on the ClO/ClO+ electron-transfer system Journal of Molecular Structure: Theochem. 629: 151-163. DOI: 10.1016/S0166-1280(03)00137-4 |
0.318 |
|
| 2003 |
Yan S, Bu Y, Qin M, Sun L, Han K. Theoretical study on the ClO/ClO− system electron-transfer reactivity by the Golden-rule Journal of Molecular Structure: Theochem. 629: 105-115. DOI: 10.1016/S0166-1280(03)00131-3 |
0.323 |
|
| 2003 |
Wang J, Han K, He G, Li Z. Ab initio study of reaction mechanism of C2+H2S Chemical Physics Letters. 368: 139-146. DOI: 10.1016/S0009-2614(02)01810-9 |
0.351 |
|
| 2003 |
Yao L, Han K, Song H, Zhang D. Theoretical Study of the X+YCl (X, Y=H, D) Reactions Journal of the Chinese Chemical Society. 50: 565-574. DOI: 10.1002/Jccs.200300083 |
0.369 |
|
| 2002 |
Gu X, Wang G, Huang J, Han K, He G, Lou N. Substitution effects of methyl: photodissociation of m-, o- and p-chlorotoluene at 266 nm Physical Chemistry Chemical Physics. 4: 6027-6033. DOI: 10.1039/B205228H |
0.363 |
|
| 2002 |
Chen M, Han K, Lou N. Theoretical studies of product polarization and state distributions of the H + HCl reaction Chemical Physics. 283: 463-472. DOI: 10.1016/S0301-0104(02)00768-1 |
0.344 |
|
| 2002 |
Chen M, Han K, Lou N. Vector correlation in the H+D2 reaction and its isotopic variants: isotope effect on stereodynamics Chemical Physics Letters. 357: 483-490. DOI: 10.1016/S0009-2614(02)00585-7 |
0.353 |
|
| 2002 |
Yin H, Sun J, Li Y, He G, Han K. A density function theory study on the properties and decomposition of CF 3 OF Chemical Physics Letters. 356: 601-606. DOI: 10.1016/S0009-2614(02)00433-5 |
0.35 |
|
| 2001 |
Gu X, Wang G, Huang J, Han K, He G, Lou N. Photofragment Translational Spectroscopy of 1-Bromo-3-fluorobenzene and 1-Bromo-4-fluorobenzene at 266 nm The Journal of Physical Chemistry A. 105: 354-362. DOI: 10.1021/Jp003479Q |
0.354 |
|
| 2001 |
Li Y, Sun J, Han K, He G. Internal-state distribution and polarization in nascent NO X2Π from the photodissociation of C6H5NO Chemical Physics Letters. 338: 297-302. DOI: 10.1016/S0009-2614(01)00264-0 |
0.352 |
|
| 2001 |
Yin H, Zhang R, Yang B, Han K, He G. The properties and possible transformation path for C12B24N24 International Journal of Quantum Chemistry. 84: 363-368. DOI: 10.1002/Qua.1074 |
0.33 |
|
| 2000 |
CONG S, HAN K, LOU N. Tensor density matrix theory for determining population and alignment of symmetric top molecule using rotationally unresolved fluorescence Molecular Physics. 98: 139-147. DOI: 10.1080/00268970009483278 |
0.324 |
|
| 2000 |
Zhang L, Chen M, Wang M, Han K. Product rotational polarization: Stereodynamics of the reaction Cl(2P3/2)+CD4(v=0,j=0)→DCl(v′=0,j′=1)+CD3 The Journal of Chemical Physics. 112: 3710-3716. DOI: 10.1063/1.480523 |
0.319 |
|
| 2000 |
Cong S, Han K, Lou N. Theory for determining alignment parameters of symmetric top molecule using (n+1) LIF The Journal of Chemical Physics. 113: 9429-9442. DOI: 10.1063/1.1319648 |
0.325 |
|
| 2000 |
Yin H, Yang B, Han K, He G, Guo J, Liu C, Gu Y. Theoretical study of the reaction H+NF3→NF2+HF Physical Chemistry Chemical Physics. 2: 5093-5097. DOI: 10.1039/B005394P |
0.379 |
|
| 2000 |
Huang J, Wang G, Gu X, Han K, He G. Photodissociation of Nitrosobenzene (C6H5NO) at 266 nm The Journal of Physical Chemistry A. 104: 10079-10084. DOI: 10.1021/Jp993526I |
0.306 |
|
| 2000 |
Yang B, Yin H, Han K, Zhang JZH. Time-Dependent Quantum Dynamics Study of the Cl + HD Reaction† The Journal of Physical Chemistry A. 104: 10517-10525. DOI: 10.1021/Jp0014115 |
0.338 |
|
| 2000 |
Cong S, Han K, Lou N. Theoretical study of determining orientation and alignment of symmetric top molecule using laser-induced fluorescence Science in China Series B: Chemistry. 43: 485-495. DOI: 10.1007/Bf02969494 |
0.327 |
|
| 2000 |
Yang B, Yin H, Han K, Ding S. Dynamical Lie algebraic treatment for the A+BC scattering International Journal of Quantum Chemistry. 81: 214-221. DOI: 10.1002/1097-461X(2001)81:3<214::Aid-Qua4>3.0.Co;2-F |
0.308 |
|
| 2000 |
Yang B, Han K, Ding S. Dynamical Lie algebraic approach to energy transfer of the scattering system A + BC International Journal of Quantum Chemistry. 78: 295-302. DOI: 10.1002/(Sici)1097-461X(2000)78:5<295::Aid-Qua1>3.0.Co;2-P |
0.313 |
|
| 1999 |
Zhang H, Zhu R, Wang G, Sun J, Han K, He G, Lou N. Photofragment translational spectroscopy of iodobenzene at 266 nm Science China-Chemistry. 42: 305-310. DOI: 10.1360/Yb1999-42-3-305 |
0.327 |
|
| 1999 |
Zhang H, Zhu R, Wang G, Han K, He G, Lou N. Photodissociation of bromobenzene at 266 nm The Journal of Chemical Physics. 110: 2922-2927. DOI: 10.1063/1.477935 |
0.371 |
|
| 1999 |
Huang J, Han K, Zhu R, He G. The structure and vibrational spectrum of phenyl radical (neutral, anionic, cationic) Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 1165-1175. DOI: 10.1016/S1386-1425(98)00250-9 |
0.312 |
|
| 1999 |
Zhu R, Zhang H, Wang G, Gu X, Han K, He G, Lou N. Photodissociation of o-dichlorobenzene at 266 nm Chemical Physics. 248: 285-292. DOI: 10.1016/S0301-0104(99)00244-X |
0.351 |
|
| 1999 |
Chen M, Wang M, Han K, Ding S. Theoretical studies of scattering-angle resolved product rotational alignment for the reaction of Cl with vibrationally excited methane Chemical Physics Letters. 301: 303-308. DOI: 10.1016/S0009-2614(99)00052-4 |
0.352 |
|
| 1998 |
Zhu R, Han K, Huang J, Zhan J, He G. Theoretical Study of the Potential Energy Curves for the Ca–Ar and Sr–Ar Systems Bulletin of the Chemical Society of Japan. 71: 2051-2054. DOI: 10.1246/Bcsj.71.2051 |
0.34 |
|
| 1998 |
Zhan J, Yang H, Han K, Wang M, Deng W, He G, Lou N. Rotational alignment of products from NOCl+Sr chemiluminescent reaction The Journal of Chemical Physics. 109: 1819-1823. DOI: 10.1063/1.476757 |
0.347 |
|
| 1998 |
Wang M, Han K, He G. Product rotational polarization in the photoinitiated bimolecular reaction A+BC→AB+C on attractive, mixed and repulsive surfaces Journal of Chemical Physics. 109: 5446-5454. DOI: 10.1063/1.476522 |
0.344 |
|
| 1998 |
Huang J, Han K, Zhu R, He G, Lou N. Unimolecular Pyrolysis Mechanisms of Monothioformic and Dithioformic Acids. An ab Initio Study and Evaluation of Rate Constant The Journal of Physical Chemistry A. 102: 2044-2049. DOI: 10.1021/Jp973213S |
0.313 |
|
| 1998 |
Wang M, Han K, Cong S, He G, Lou N. Rotational alignment from the Sr()+CH2ClI chemiluminescent reaction Chemical Physics. 238: 481-485. DOI: 10.1016/S0301-0104(98)00326-7 |
0.316 |
|
| 1998 |
Wang G, Zhu R, Zhang H, Han K, He G, Lou N. Photodissociation of chlorobenzene at 266 nm Chemical Physics Letters. 288: 429-432. DOI: 10.1016/S0009-2614(98)00326-1 |
0.371 |
|
| 1998 |
Deng W, Han K, Zhan J, He G. Ab initio and RRKM calculations of o-benzyne pyrolysis Chemical Physics Letters. 288: 33-36. DOI: 10.1016/S0009-2614(98)00258-9 |
0.333 |
|
| 1998 |
Deng W, Han K, Zhan J, He G, Jackson W. Collisional energy transfer in highly vibrationally excited C70 Chemical Physics Letters. 287: 747-752. DOI: 10.1016/S0009-2614(98)00210-3 |
0.342 |
|
| 1998 |
Wang M, Han K, He G, Lou N. Transition-state spectroscopy of Cl+Na2→[NaNaCl]‡*→NaCl+Na*. Chemical Physics Letters. 284: 200-204. DOI: 10.1016/S0009-2614(97)01385-7 |
0.349 |
|
| 1998 |
Deng W, Zhan J, Han K, He G, Lou N. Theo-chlorotoluene photodissociation at 266 nm Science in China Series B: Chemistry. 41: 471-478. DOI: 10.1007/Bf02882800 |
0.322 |
|
| 1997 |
Wu VW, Han K, He G. Reaction Dynamics of Ba + CH3Br/HBr → BaBr + CH3/H Chemistry Letters. 26: 841-842. DOI: 10.1246/Cl.1997.841 |
0.336 |
|
| 1997 |
Huang J, Han K, Deng W, He G. Theoretical studies of the decyclization /cyclization of the C6H5 radical Chemical Physics Letters. 273: 205-210. DOI: 10.1016/S0009-2614(97)00564-2 |
0.341 |
|
| 1997 |
Zhang H, Han K, Zhao Y, He G, Lou N. A real time dynamical calculation of H2− photodissociation Chemical Physics Letters. 271: 204-208. DOI: 10.1016/S0009-2614(97)00423-5 |
0.342 |
|
| 1996 |
Han K, He G, Lou N. Effect of location of energy barrier on the product alignment of reaction A+BC The Journal of Chemical Physics. 105: 8699-8704. DOI: 10.1063/1.472651 |
0.339 |
|
| 1994 |
Lin H, Han K, Bao Y, Gallogly EB, Jackson WM. Delayed ionization from C70 by electron impact excitation The Journal of Physical Chemistry. 98: 12495-12500. DOI: 10.1021/J100099A009 |
0.341 |
|
| 1994 |
Gallogly EB, Bao Y, Han K, Lin H, Jackson WM. Electron Impact Excitation of Delayed Ionization of C60-Evidence for Rydberg States The Journal of Physical Chemistry. 98: 3121-3125. DOI: 10.1021/J100063A014 |
0.324 |
|
| 1994 |
Li R, Han K, Li F, Lu R, He G, Lou N. Rotational alignment of product molecules from the reactions Sr+CH3Br, C2H5Br, n-C3H7Br, i-C3H7Br by means of PLIF Chemical Physics Letters. 220: 281-285. DOI: 10.1016/0009-2614(94)00174-X |
0.332 |
|
| 1993 |
Han K, He G, Lou N. Comparison of the dynamics of the reactions of Ba with aromatic halides and alkyl halides LIF studies of the reactions of Ba with C6H5X (X Cl, Br, I) Chemical Physics Letters. 203: 509-514. DOI: 10.1016/0009-2614(93)85301-4 |
0.326 |
|
| 1992 |
Han K, He G, Lou N. Laser-induced fluorescence study of the beam-gas reactions of Ba with o,m,p-C6H4Cl2 Chemical Physics Letters. 193: 165-168. DOI: 10.1016/0009-2614(92)85702-C |
0.357 |
|
| 1991 |
Han K, Zheng X, Sun B, He G, Zhang R. Chemical reaction dynamics of barium atom with alkyl bromides Chemical Physics Letters. 181: 474-478. DOI: 10.1016/0009-2614(91)90383-K |
0.353 |
|
| 1991 |
Han K, He G, Lou N. Comparison of the dynamics of the reactions of Ca ground and metastable atoms with CH2Cl2 and CHCl3 Chemical Physics Letters. 178: 528-532. DOI: 10.1016/0009-2614(91)87014-3 |
0.318 |
|
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