| Year |
Citation |
Score |
| 2022 |
Li Y, Li C, Gao D, Wang D. Atomic-Level Mechanism, Solvent Effect, and Potential of the Mean Force of the F + CHCHCl S2 Reaction in Aqueous Solution. The Journal of Physical Chemistry. A. PMID 35947789 DOI: 10.1021/acs.jpca.2c02105 |
0.447 |
|
| 2022 |
Gao D, Xin X, Wang D, Szabó P, Lendvay G. Theoretical dynamics studies of the CH + HBr → CH + Br reaction: integral cross sections, rate constants and microscopic mechanism. Physical Chemistry Chemical Physics : Pccp. PMID 35445671 DOI: 10.1039/d2cp00066k |
0.428 |
|
| 2021 |
Gao D, Wang D. Time-dependent quantum dynamics study of the F + CH → HF + CH reaction. Physical Chemistry Chemical Physics : Pccp. 23: 26911-26918. PMID 34825679 DOI: 10.1039/d1cp04212b |
0.413 |
|
| 2021 |
Wang Y, Shi S, Tan R, Yan W, Gao D, Wang D. Using quantum dynamics to study the effect of energy efficiency on the reactivity of the OH + DBr reaction. Physical Chemistry Chemical Physics : Pccp. PMID 34704993 DOI: 10.1039/d1cp04013h |
0.396 |
|
| 2021 |
Li C, Xin X, Wang D. Theoretical investigation of the S2 mechanism of X [X = SH, PH] + CHY [Y = F, Cl, Br, I] reactions in water. Physical Chemistry Chemical Physics : Pccp. PMID 34632471 DOI: 10.1039/d1cp03048e |
0.319 |
|
| 2021 |
Xin X, Li C, Gao D, Wang D. Catalytic Descriptors to Investigate Catalytic Power in the Reaction of Haloalkane Dehalogenase Enzyme with 1,2-Dichloroethane. International Journal of Molecular Sciences. 22. PMID 34072602 DOI: 10.3390/ijms22115854 |
0.317 |
|
| 2020 |
Li Y, Li Y, Wang D. The importance of the composite mechanisms with two transition states in the F + NHI S2 reaction. Physical Chemistry Chemical Physics : Pccp. PMID 32453309 DOI: 10.1039/D0Cp01942A |
0.451 |
|
| 2020 |
Xin X, Niu X, Liu W, Wang D. Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32154979 DOI: 10.1002/cphc.202000039 |
0.42 |
|
| 2019 |
Niu X, Liu P, Wang D. A Multi-Level Quantum Mechanics and Molecular Mechanics Study of the Doubleinversion Mechanism at Nitrogen: + in Aqueous Solution. The Journal of Physical Chemistry. A. PMID 31820988 DOI: 10.1021/Acs.Jpca.9B09689 |
0.508 |
|
| 2019 |
Wang Y, Wang D. Quantum dynamics study of kinetic isotope effects of OD with HBr and DBr. Physical Chemistry Chemical Physics : Pccp. PMID 31218311 DOI: 10.1039/C9Cp02706H |
0.343 |
|
| 2018 |
Wang Y, Wang D. Quantum dynamics calculations reveal temperature independence of kinetic isotope effect of the OH + HBr/DBr reaction. The Journal of Chemical Physics. 149: 034302. PMID 30037263 DOI: 10.1063/1.5037542 |
0.441 |
|
| 2018 |
Li Y, Wang D. Newly proposed proton-abstraction roundabout with backside attack mechanism for the S2 reaction at the nitrogen center in F + NHCl. Physical Chemistry Chemical Physics : Pccp. PMID 29676410 DOI: 10.1039/C8Cp01201F |
0.486 |
|
| 2018 |
Liu P, Li C, Wang S, Wang D. Catalytic Effect of Aqueous Solution in Water-Assisted Proton Transfer Mechanism of 8-hydroxy Guanine Radical. The Journal of Physical Chemistry. B. PMID 29518332 DOI: 10.1021/Acs.Jpcb.7B09965 |
0.477 |
|
| 2017 |
Liu P, Li C, Wang D. Multi-Level Quantum Mechanics Theories and Molecular Mechanics Calculations of the Cl(-) + CH3I Reaction in Water. The Journal of Physical Chemistry. A. PMID 28945365 DOI: 10.1021/Acs.Jpca.7B08103 |
0.499 |
|
| 2017 |
Liu P, Wang Q, Niu M, Wang D. Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution. Scientific Reports. 7: 7798. PMID 28798372 DOI: 10.1038/s41598-017-08219-z |
0.35 |
|
| 2017 |
Liu P, Zhang J, Wang D. Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F(-) + CH3I reaction in aqueous solution. Physical Chemistry Chemical Physics : Pccp. PMID 28540950 DOI: 10.1039/C7Cp02313H |
0.489 |
|
| 2017 |
Li Y, Wang Y, Wang D. Quantum Dynamics Study of Potential Energy Minima Effect on Energy Efficiency for the F (-) + CH3Cl → FCH3 + Cl (-) Reaction. The Journal of Physical Chemistry. A. PMID 28346779 DOI: 10.1021/Acs.Jpca.7B01547 |
0.482 |
|
| 2017 |
Wang Y, Li Y, Wang D. Quantum dynamics study of energy requirement on reactivity for the HBr + OH reaction with a negative-energy barrier. Scientific Reports. 7: 40314. PMID 28071762 DOI: 10.1038/Srep40314 |
0.519 |
|
| 2017 |
Li C, Niu M, Liu P, Li Y, Wang D. Combined multi-level quantum mechanics theories and molecular mechanics study of water-induced transition state of OH
−
+CO
2
reaction in aqueous solution Chinese Physics B. 26: 103401. DOI: 10.1088/1674-1056/26/10/103401 |
0.327 |
|
| 2016 |
Liu P, Wang D, Xu Y. A new, double-inversion mechanism of the F(-) + CH3Cl SN2 reaction in aqueous solution. Physical Chemistry Chemical Physics : Pccp. PMID 27844085 DOI: 10.1039/C6Cp06195H |
0.434 |
|
| 2016 |
Ablikim M, Achasov MN, Ai XC, Albayrak O, Albrecht M, Ambrose DJ, Amoroso A, An FF, An Q, Bai JZ, Baldini Ferroli R, Ban Y, Bennett DW, Bennett JV, Bertani M, ... Wang D, ... Wang DY, et al. Observation of h_{c} Radiative Decay h_{c}→γη^{'} and Evidence for h_{c}→γη. Physical Review Letters. 116: 251802. PMID 27391715 DOI: 10.1103/Physrevlett.116.251802 |
0.474 |
|
| 2016 |
Lv J, Zhang J, Wang D. A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH(-) in aqueous solution. Physical Chemistry Chemical Physics : Pccp. PMID 26847380 DOI: 10.1039/C5Cp07370G |
0.48 |
|
| 2015 |
Xu Y, Zhang J, Wang D. Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study. The Journal of Chemical Physics. 142: 244505. PMID 26133439 DOI: 10.1063/1.4922938 |
0.484 |
|
| 2015 |
Yan P, Wang Y, Li Y, Wang D. A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH3 → O + CH4 reaction. The Journal of Chemical Physics. 142: 164303. PMID 25933760 DOI: 10.1063/1.4918981 |
0.502 |
|
| 2015 |
Yan P, Meng F, Wang Y, Wang D. Energy efficiency in surmounting the central energy barrier: a quantum dynamics study of the OH + CH3 → O + CH4 reaction. Physical Chemistry Chemical Physics : Pccp. 17: 5187-93. PMID 25599813 DOI: 10.1039/C4Cp05488A |
0.495 |
|
| 2015 |
Chaban GM, Wang D, Huo WM. Ab initio study of guanine damage by hydroxyl radical. The Journal of Physical Chemistry. A. 119: 377-82. PMID 25517252 DOI: 10.1021/Jp508771G |
0.455 |
|
| 2015 |
Wang Y, Meng F, Yan P, Wang D. Quantum dynamics study of energy efficiency on reactivity for the double-barrier potential energy surface of the N + N2 reaction Chemical Physics Letters. 633: 202-207. DOI: 10.1016/J.Cplett.2015.05.049 |
0.415 |
|
| 2015 |
Zhang J, Xu Y, Lv J, Wang D. Quantum mechanical and molecular mechanics approach with a multilayered-quantum representation study of solvent effects and potentials of mean force for the CH3CH2Cl + ClO− SN2 reaction in aqueous solution Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-014-1613-3 |
0.497 |
|
| 2014 |
Xu Y, Zhang J, Wang D. Solvent effects and potential of mean force: a multilayered-representation quantum mechanical/molecular mechanics study of the CH3Br + CN- reaction in aqueous solution. Physical Chemistry Chemical Physics : Pccp. 16: 19993-20000. PMID 25159052 DOI: 10.1039/c4cp02635g |
0.324 |
|
| 2014 |
Zhang J, Xu Y, Chen J, Wang D. A multilayered-representation, quantum mechanical/molecular mechanics study of the CH(3)Cl + F(-) reaction in aqueous solution: the reaction mechanism, solvent effects and potential of mean force. Physical Chemistry Chemical Physics : Pccp. 16: 7611-7. PMID 24637944 DOI: 10.1039/c3cp55401e |
0.374 |
|
| 2014 |
Chen J, Xu Y, Wang D. A multilayered representation, quantum mechanical and molecular mechanics study of the CH3 F + OH(-) reaction in water. Journal of Computational Chemistry. 35: 445-50. PMID 24497310 DOI: 10.1002/jcc.23498 |
0.316 |
|
| 2014 |
Yan W, Wang D. Quantum reaction dynamics study of vibrational excitation effects on the Cl+CHD3/CD4→HCl/DCl+CD3 reactions Chemical Physics Letters. 603: 41-45. DOI: 10.1016/J.Cplett.2014.04.026 |
0.465 |
|
| 2013 |
Yan W, Meng F, Wang D. Quantum dynamics study of vibrational excitation effects and energy requirement on reactivity for the O + CD4/CHD3 → OD/OH + CD3 reactions. The Journal of Physical Chemistry. A. 117: 12236-42. PMID 24152064 DOI: 10.1021/Jp4090298 |
0.425 |
|
| 2013 |
Wang D, Czakó G. Quantum dynamics study of the F + CH4 → HF + CH3 reaction on an ab initio potential energy surface. The Journal of Physical Chemistry. A. 117: 7124-30. PMID 23617790 DOI: 10.1021/Jp4005778 |
0.495 |
|
| 2013 |
Chen J, Yin H, Wang D, Valiev M. Water assisted reaction mechanism of OH− with CCl4 in aqueous solution – Hybrid quantum mechanical and molecular mechanics investigation Chemical Physics Letters. 559: 30-34. DOI: 10.1016/J.Cplett.2012.12.058 |
0.494 |
|
| 2012 |
Xu Y, Wang T, Wang D. A multilayered-representation quantum mechanical/molecular mechanics study of the S(N)2 reaction of CH3Br + OH(-) in aqueous solution. The Journal of Chemical Physics. 137: 184501. PMID 23163377 DOI: 10.1063/1.4766357 |
0.412 |
|
| 2012 |
Meng F, Yan W, Wang D. Quantum dynamics study of the Cl + CH4 → HCl + CH3 reaction: reactive resonance, vibrational excitation reactivity, and rate constants. Physical Chemistry Chemical Physics : Pccp. 14: 13656-62. PMID 22964797 DOI: 10.1039/c2cp41917c |
0.444 |
|
| 2012 |
Wang T, Yin H, Wang D, Valiev M. Hybrid quantum mechanical and molecular mechanics study of the S(N)2 Reaction of CCl4 + OH- in aqueous solution: the potential of mean force, reaction energetics, and rate constants. The Journal of Physical Chemistry. A. 116: 2371-6. PMID 22339353 DOI: 10.1021/Jp3005986 |
0.528 |
|
| 2011 |
Meng F, Wang T, Wang D. A quantum reaction dynamics study of the translational, vibrational, and rotational motion effects on the HD + H3+ reaction. The Journal of Chemical Physics. 135: 114307. PMID 21950862 DOI: 10.1063/1.3636388 |
0.467 |
|
| 2011 |
Yin H, Wang D, Valiev M. Hybrid quantum mechanical/molecular mechanics study of the S(N)2 reaction of CH3Cl+OH- in water. The Journal of Physical Chemistry. A. 115: 12047-52. PMID 21942376 DOI: 10.1021/Jp2076808 |
0.559 |
|
| 2011 |
Wang D, Valiev M, Garrett BC. CH2Cl2 + OH- reaction in aqueous solution: a combined quantum mechanical and molecular mechanics study. The Journal of Physical Chemistry. A. 115: 1380-4. PMID 21306146 DOI: 10.1021/Jp109287R |
0.548 |
|
| 2010 |
Hu G, Wang D, Liu X, Zhang Q. A computational analysis of the binding model of MDM2 with inhibitors. Journal of Computer-Aided Molecular Design. 24: 687-97. PMID 20490618 DOI: 10.1007/S10822-010-9366-0 |
0.314 |
|
| 2010 |
Wang D, Xie Z, Bowman JM. Seven-degree-of-freedom, quantum scattering dynamics study of the H2D+ + H2 reaction. The Journal of Chemical Physics. 132: 084305. PMID 20192300 DOI: 10.1063/1.3329730 |
0.502 |
|
| 2010 |
Hu GD, Zhu T, Zhang SL, Wang D, Zhang QG. Some insights into mechanism for binding and drug resistance of wild type and I50V V82A and I84V mutations in HIV-1 protease with GRL-98065 inhibitor from molecular dynamic simulations. European Journal of Medicinal Chemistry. 45: 227-35. PMID 19910081 DOI: 10.1016/J.Ejmech.2009.09.048 |
0.42 |
|
| 2010 |
Wang D, Huo WM. Eight-dimensional, quantum reaction dynamics, study of the isotopic reaction D2 + C2H Chemical Physics Letters. 490: 4-8. DOI: 10.1016/J.Cplett.2010.03.007 |
0.479 |
|
| 2008 |
Wang D, Huo WM. An eight-degree-of-freedom quantum dynamics study of the isotopic effect on the reaction: HD+C(2)H. The Journal of Chemical Physics. 129: 084303. PMID 19044819 DOI: 10.1063/1.2971184 |
0.517 |
|
| 2007 |
Wang D, Huo WM. An eight-degree-of-freedom, time-dependent quantum dynamics study for the H2+C2H reaction on a new modified potential energy surface. The Journal of Chemical Physics. 127: 154304. PMID 17949146 DOI: 10.1063/1.2794757 |
0.512 |
|
| 2006 |
Wang D. A full dimensional, nine-degree-of-freedom, time-dependent quantum dynamics study for the H2+C2H reaction. The Journal of Chemical Physics. 124: 201105. PMID 16774308 DOI: 10.1063/1.2206180 |
0.34 |
|
| 2003 |
Wang D. Quantum dynamics scattering study of AB+CDE reactions: A seven-dimensional treatment for the H2+C2H reaction The Journal of Chemical Physics. 119: 12057-12062. DOI: 10.1063/1.1624831 |
0.381 |
|
| 2003 |
Wang D, Stallcop JR, Huo WM, Dateo CE, Schwenke DW, Partridge H. Quantal study of the exchange reaction for N+N2 using an ab initio potential energy surface The Journal of Chemical Physics. 118: 2186-2189. DOI: 10.1063/1.1534092 |
0.477 |
|
| 2003 |
Wang D. Quantum dynamics study of the isotopic effect on capture reactions: HD, D2+CH3 The Journal of Chemical Physics. 118: 1184-1188. DOI: 10.1063/1.1529178 |
0.317 |
|
| 2002 |
Wang D. A time-dependent quantum dynamics study of the H2+CH3→H+CH4 reaction The Journal of Chemical Physics. 117: 9806-9810. DOI: 10.1063/1.1518027 |
0.341 |
|
| 2002 |
Xie T, Wang D, Bowman JM, Manolopoulos DE. Resonances in the O(3P) + HCl reaction due to van der waals minima Journal of Chemical Physics. 116: 7461-7467. DOI: 10.1063/1.1467328 |
0.469 |
|
| 2001 |
Wang D, Bowman JM. A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH4→H2+CH3 reaction Journal of Chemical Physics. 115: 2055-2061. DOI: 10.1063/1.1383048 |
0.506 |
|
| 2001 |
Bowman JM, Wang D, Huang X, Huarte-Larrañaga F, Manthe U. The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction The Journal of Chemical Physics. 114: 9683-9684. DOI: 10.1063/1.1370944 |
0.385 |
|
| 1999 |
Zhang D, Wang D, Peng T, Zhang J. Ab initio SOFA quantum dynamics for chemical reaction Chemical Physics Letters. 307: 453-462. DOI: 10.1016/S0009-2614(99)00550-3 |
0.355 |
|
| 1998 |
Wang D, Zhang JZH. Correction of repulsive potential energy surface for photodissociation of H2O in the à state The Journal of Chemical Physics. 108: 10027-10032. DOI: 10.1063/1.476463 |
0.366 |
|
| 1998 |
Peng T, Zhu W, Wang D, Zhang JZH. Reactant–product decoupling approach to state-to-state dynamics calculation for bimolecular reaction and unimolecular fragmentation Faraday Discussions. 110: 159-167. DOI: 10.1039/A800808F |
0.425 |
|
| 1997 |
Wang D, Zhu W, Zhang JZH, Kouri DJ. Reactant-product decoupling approach to half-scattering problems: Photodissociation of H2O in three dimensions The Journal of Chemical Physics. 107: 751-756. DOI: 10.1063/1.474373 |
0.494 |
|
| 1997 |
Wang D, Zhang JZ, Yu C. Quantum calculation of photodetachment spectrum of OH−(H2) Chemical Physics Letters. 273: 171-178. DOI: 10.1016/S0009-2614(97)00528-9 |
0.38 |
|
| 1997 |
Zhu W, Wang D, Zhang JZH. Quantum dynamics study of Li + HF reaction Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 96: 31-38. DOI: 10.1007/S002140050200 |
0.504 |
|
| 1995 |
Zhang DH, Zhang JZH, Zhang Y, Wang D, Zhang Q. Quantum dynamics study of the reaction HD+OH→H+DOH, D+HOH The Journal of Chemical Physics. 102: 7400-7408. DOI: 10.1063/1.469052 |
0.558 |
|
| 1995 |
Zhang Y, Zhang D, Li W, Zhang Q, Wang D, Zhang DH, Zhang JZH. Quantum Dynamics Study for D2 + OH Reaction The Journal of Physical Chemistry. 99: 16824-16828. DOI: 10.1021/J100046A006 |
0.514 |
|
| Show low-probability matches. |