Haobin Wang - Publications

Affiliations: 
New Mexico State University, Las Cruces, NM, United States 
Area:
Physical Chemistry

74 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Yang CH, Wang H. Heat Transport in a Spin-Boson Model at Low Temperatures: A Multilayer Multiconfiguration Time-Dependent Hartree Study. Entropy (Basel, Switzerland). 22. PMID 33286870 DOI: 10.3390/e22101099  0.308
2019 Yang C, Denne J, Reed S, Wang H. Computational study on the removal of photolabile protecting groups by photochemical reactions Computational and Theoretical Chemistry. 1151: 1-11. DOI: 10.1016/J.Comptc.2019.01.016  0.301
2018 Yang CH, Yam C, Wang H. Approximate DFT-based methods for generating diabatic states and calculating electronic couplings: models of two and more states. Physical Chemistry Chemical Physics : Pccp. PMID 29318238 DOI: 10.1039/c7cp06660k  0.307
2015 Li J, Kondov I, Wang H, Thoss M. Quantum dynamical simulation of photoinduced electron transfer processes in dye-semiconductor systems: theory and application to coumarin 343 at TiO₂. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 134202. PMID 25767089 DOI: 10.1088/0953-8984/27/13/134202  0.378
2015 Wilner EY, Wang H, Thoss M, Rabani E. Sub-Ohmic to super-Ohmic crossover behavior in nonequilibrium quantum systems with electron-phonon interactions Physical Review B. 92: 195143. DOI: 10.1103/Physrevb.92.195143  0.412
2014 Juarez RA, Lee WT, Smith JM, Wang H. Computational evaluation of tris(carbene)borate donor properties in {NiNO}(10) complexes. Dalton Transactions (Cambridge, England : 2003). 43: 14689-95. PMID 25142086 DOI: 10.1039/C4Dt01426J  0.302
2014 Chen X, Fang W, Wang H. Slow deactivation channels in UV-photoexcited adenine DNA. Physical Chemistry Chemical Physics : Pccp. 16: 4210-9. PMID 24452764 DOI: 10.1039/C3Cp55020F  0.305
2014 Wilner EY, Wang H, Thoss M, Rabani E. Nonequilibrium quantum systems with electron-phonon interactions: Transient dynamics and approach to steady state Physical Review B. 89: 205129. DOI: 10.1103/Physrevb.89.205129  0.427
2013 Wang H, Thoss M. Numerically exact, time-dependent study of correlated electron transport in model molecular junctions. The Journal of Chemical Physics. 138: 134704. PMID 23574249 DOI: 10.1063/1.4798404  0.389
2013 Wang H, Thoss M. Multilayer multiconfiguration time-dependent Hartree study of vibrationally coupled electron transport using the scattering-state representation. The Journal of Physical Chemistry. A. 117: 7431-41. PMID 23506508 DOI: 10.1021/Jp401464B  0.396
2013 Wilner EY, Wang H, Cohen G, Thoss M, Rabani E. Bistability in a nonequilibrium quantum system with electron-phonon interactions Physical Review B. 88. DOI: 10.1103/Physrevb.88.045137  0.421
2013 Prucker V, Rubio-Pons O, Bockstedte M, Wang H, Coto PB, Thoss M. Dynamical Simulation of Electron Transfer Processes in Alkanethiolate Self-Assembled Monolayers at the Au(111) Surface The Journal of Physical Chemistry C. 117: 25334-25342. DOI: 10.1021/Jp4091848  0.382
2012 Blobner F, Coto PB, Allegretti F, Bockstedte M, Rubio-Pons O, Wang H, Allara DL, Zharnikov M, Thoss M, Feulner P. Orbital-Symmetry-Dependent Electron Transfer through Molecules Assembled on Metal Substrates. The Journal of Physical Chemistry Letters. 3: 436-40. PMID 26285863 DOI: 10.1021/Jz2015567  0.371
2012 Li J, Wang H, Persson P, Thoss M. Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups. The Journal of Chemical Physics. 137: 22A529. PMID 23249066 DOI: 10.1063/1.4746768  0.422
2012 Wang H, Shao J. Dynamics of a two-level system coupled to a bath of spins. The Journal of Chemical Physics. 137: 22A504. PMID 23249041 DOI: 10.1063/1.4732808  0.372
2012 Albrecht KF, Wang H, Mühlbacher L, Thoss M, Komnik A. Bistability signatures in nonequilibrium charge transport through molecular quantum dots Physical Review B. 86: 81412. DOI: 10.1103/Physrevb.86.081412  0.39
2012 Borrelli R, Thoss M, Wang H, Domcke W. Quantum dynamics of electron-transfer reactions: Photoinduced intermolecular electron transfer in a porphyrin-quinone complex Molecular Physics. 110: 751-763. DOI: 10.1080/00268976.2012.676211  0.489
2012 Zhou Y, Shao J, Wang H. Dynamics of electron transfer in complex glassy environment modeled by the Cole–Davidson spectral density Molecular Physics. 110: 581-594. DOI: 10.1080/00268976.2012.670281  0.453
2011 Wang H, Pshenichnyuk I, Härtle R, Thoss M. Numerically exact, time-dependent treatment of vibrationally coupled electron transport in single-molecule junctions. The Journal of Chemical Physics. 135: 244506. PMID 22225168 DOI: 10.1063/1.3660206  0.442
2011 Craig IR, Thoss M, Wang H. Accurate quantum-mechanical rate constants for a linear response Azzouz-Borgis proton transfer model employing the multilayer multiconfiguration time-dependent Hartree approach. The Journal of Chemical Physics. 135: 064504. PMID 21842940 DOI: 10.1063/1.3624342  0.426
2010 Velizhanin KA, Thoss M, Wang H. Meir-Wingreen formula for heat transport in a spin-boson nanojunction model. The Journal of Chemical Physics. 133: 084503. PMID 20815576 DOI: 10.1063/1.3483127  0.637
2010 Ding F, Wang H, Wu Q, Van Voorhis T, Chen S, Konopelski JP. Computational study of bridge-assisted intervalence electron transfer. The Journal of Physical Chemistry. A. 114: 6039-46. PMID 20429534 DOI: 10.1021/Jp912049P  0.413
2010 Li J, Kondov I, Wang H, Thoss M. Theoretical Study of Photoinduced Electron-Transfer Processes in the Dye−Semiconductor System Alizarin−TiO2 Journal of Physical Chemistry C. 114: 18481-18493. DOI: 10.1021/Jp104335K  0.439
2010 Wang H, Thoss M. From coherent motion to localization: II. Dynamics of the spin-boson model with sub-Ohmic spectral density at zero temperature Chemical Physics. 370: 78-86. DOI: 10.1016/J.Chemphys.2010.02.027  0.372
2009 Velizhanin KA, Wang H. Dynamics of electron transfer reactions in the presence of mode mixing: comparison of a generalized master equation approach with the numerically exact simulation. The Journal of Chemical Physics. 131: 094109. PMID 19739851 DOI: 10.1063/1.3213435  0.642
2009 Wang H, Thoss M. Numerically exact quantum dynamics for indistinguishable particles: the multilayer multiconfiguration time-dependent Hartree theory in second quantization representation. The Journal of Chemical Physics. 131: 024114. PMID 19603977 DOI: 10.1063/1.3173823  0.373
2009 Ding F, Smith JM, Wang H. First-principles calculation of pKa values for organic acids in nonaqueous solution. The Journal of Organic Chemistry. 74: 2679-91. PMID 19275192 DOI: 10.1021/Jo802641R  0.326
2008 Egorova D, Gelin MF, Thoss M, Wang H, Domcke W. Effects of intense femtosecond pumping on ultrafast electronic-vibrational dynamics in molecular systems with relaxation. The Journal of Chemical Physics. 129: 214303. PMID 19063557 DOI: 10.1063/1.3026509  0.365
2008 Kondov I, Vallet V, Wang H, Thoss M. Ground- and excited-state properties of the mixed-valence complex [(NH3)5Ru(III)NCRu(II)(CN)5]-. The Journal of Physical Chemistry. A. 112: 5467-77. PMID 18491878 DOI: 10.1021/Jp801017M  0.346
2008 Wang H, Thoss M. From coherent motion to localization: dynamics of the spin-boson model at zero temperature New Journal of Physics. 10: 115005. DOI: 10.1088/1367-2630/10/11/115005  0.368
2008 Li J, Nilsing M, Kondov I, Wang H, Persson P, Lunell S, Thoss M. Dynamical Simulation of Photoinduced Electron Transfer Reactions in Dye−Semiconductor Systems with Different Anchor Groups The Journal of Physical Chemistry C. 112: 12326-12333. DOI: 10.1021/Jp7118263  0.432
2008 Velizhanin KA, Wang H, Thoss M. Heat transport through model molecular junctions: A multilayer multiconfiguration time-dependent Hartree approach Chemical Physics Letters. 460: 325-330. DOI: 10.1016/J.Cplett.2008.05.065  0.651
2008 Wang H, Thoss M. Nonperturbative quantum simulation of time-resolved nonlinear spectra: Methodology and application to electron transfer reactions in the condensed phase Chemical Physics. 347: 139-151. DOI: 10.1016/J.Chemphys.2007.12.004  0.421
2007 Craig IR, Thoss M, Wang H. Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach. The Journal of Chemical Physics. 127: 144503. PMID 17935405 DOI: 10.1063/1.2772265  0.442
2007 Wang H, Thoss M. Quantum dynamical simulation of electron-transfer reactions in an anharmonic environment. The Journal of Physical Chemistry. A. 111: 10369-75. PMID 17637048 DOI: 10.1021/Jp072367X  0.476
2007 Cowley RE, Bontchev RP, Sorrell J, Sarracino O, Feng Y, Wang H, Smith JM. Formation of a cobalt(III) imido from a cobalt(II) amido complex. Evidence for proton-coupled electron transfer. Journal of the American Chemical Society. 129: 2424-5. PMID 17288417 DOI: 10.1021/Ja066899N  0.344
2007 Thoss M, Kondov I, Wang H. Correlated electron-nuclear dynamics in ultrafast photoinduced electron-transfer reactions at dye-semiconductor interfaces Physical Review B. 76: 153313. DOI: 10.1103/Physrevb.76.153313  0.386
2007 Thoss M, Kondov I, Wang H. Quantum Dynamics of Ultrafast Molecular Processes in a Condensed Phase Environment Springer Series in Chemical Physics. 195-221. DOI: 10.1007/978-3-540-34460-5_8  0.458
2006 Wang H, Skinner DE, Thoss M. Calculation of reactive flux correlation functions for systems in a condensed phase environment: a multilayer multiconfiguration time-dependent Hartree approach. The Journal of Chemical Physics. 125: 174502. PMID 17100449 DOI: 10.1063/1.2363195  0.438
2006 Wang H, Thoss M. Quantum-mechanical evaluation of the Boltzmann operator in correlation functions for large molecular systems: a multilayer multiconfiguration time-dependent Hartree approach. The Journal of Chemical Physics. 124: 034114. PMID 16438574 DOI: 10.1063/1.2161178  0.419
2006 Kondov I, Thoss M, Wang H. Theoretical study of ultrafast heterogeneous electron transfer reactions at dye-semiconductor interfaces: coumarin 343 at titanium oxide. The Journal of Physical Chemistry. A. 110: 1364-74. PMID 16435796 DOI: 10.1021/Jp054162Z  0.432
2006 Thoss M, Wang H. Quantum dynamical simulation of ultrafast molecular processes in the condensed phase Chemical Physics. 322: 210-222. DOI: 10.1016/J.Chemphys.2005.07.011  0.458
2006 Kondov I, Wang H, Thoss M. Computational study of titanium (IV) complexes with organic chromophores International Journal of Quantum Chemistry. 106: 1291-1303. DOI: 10.1002/Qua.20885  0.413
2004 Thoss M, Wang H. Semiclassical description of molecular dynamics based on initial-value representation methods. Annual Review of Physical Chemistry. 55: 299-332. PMID 15117255 DOI: 10.1146/Annurev.Physchem.55.091602.094429  0.363
2004 Wang H, Thoss M. Nonperturbative simulation of pump–probe spectra for electron transfer reactions in the condensed phase Chemical Physics Letters. 389: 43-50. DOI: 10.1016/J.Cplett.2004.03.052  0.42
2004 Thoss M, Kondov I, Wang H. Theoretical study of ultrafast heterogeneous electron transfer reactions at dye–semiconductor interfaces Chemical Physics. 304: 169-181. DOI: 10.1016/J.Chemphys.2004.06.008  0.456
2004 Wang H, Thoss M. Semiclassical simulation of absorption spectra for a chromophore coupled to an anharmonic bath Chemical Physics. 304: 121-131. DOI: 10.1016/J.Chemphys.2004.06.007  0.355
2004 Thoss M, Domcke W, Wang H. Theoretical study of vibrational wave-packet dynamics in electron-transfer systems Chemical Physics. 296: 217-229. DOI: 10.1016/J.Chemphys.2003.08.029  0.448
2003 Egorova D, Thoss M, Domcke W, Wang H. Modeling of ultrafast electron-transfer processes: Validity of multilevel Redfield theory Journal of Chemical Physics. 119: 2761-2773. DOI: 10.1063/1.1587121  0.435
2003 Wang H, Thoss M. Multilayer formulation of the multiconfiguration time-dependent Hartree theory Journal of Chemical Physics. 119: 1289-1299. DOI: 10.1063/1.1580111  0.391
2003 Wang Y, Hase WL, Wang H. Trajectory studies of S[sub N]2 nucleophilic substitution. IX. Microscopic reaction pathways and kinetics for Cl[sup −]+CH[sub 3]Br The Journal of Chemical Physics. 118: 2688. DOI: 10.1063/1.1535890  0.351
2003 Wang H, Thoss M. Theoretical Study of Ultrafast Photoinduced Electron Transfer Processes in Mixed-Valence Systems Journal of Physical Chemistry A. 107: 2126-2136. DOI: 10.1021/Jp0272668  0.432
2002 Wang H, Thoss M. Self‐consistent hybrid approach for simulating electron transfer reactions in condensed phases Israel Journal of Chemistry. 42: 167-182. DOI: 10.1560/Kj0G-Kb9C-G0Jb-Area  0.442
2002 Yamamoto T, Wang H, Miller WH. Combining semiclassical time evolution and quantum boltzmann operator to evaluate reactive flux correlation function for thermal rate constants of complex systems Journal of Chemical Physics. 116: 7335-7349. DOI: 10.1063/1.1464539  0.39
2002 Thoss M, Wang H. Quantum dynamical simulation of ultrafast photoinduced electron transfer processes in a mixed-valence compound Chemical Physics Letters. 358: 298-306. DOI: 10.1016/S0009-2614(02)00624-3  0.444
2001 Wang H, Manolopoulos DE, Miller WH. Generalized Filinov transformation of the semiclassical initial value representation Journal of Chemical Physics. 115: 6317-6326. DOI: 10.1063/1.1402992  0.3
2001 Thoss M, Wang H, Miller WH. Self-consistent hybrid approach for complex systems: Application to the spin-boson model with Debye spectral density Journal of Chemical Physics. 115: 2991-3005. DOI: 10.1063/1.1385562  0.414
2001 Wang H, Thoss M, Miller WH. Systematic convergence in the dynamical hybrid approach for complex systems: A numerically exact methodology Journal of Chemical Physics. 115: 2979-2990. DOI: 10.1063/1.1385561  0.428
2001 Thoss M, Wang H, Miller WH. Generalized forward-backward initial value representation for the calculation of correlation functions in complex systems Journal of Chemical Physics. 114: 9220-9235. DOI: 10.1063/1.1359242  0.373
2001 Gelabert R, Giménez X, Thoss M, Wang H, Miller WH. Semiclassical description of diffraction and its quenching by the forward-backward version of the initial value representation Journal of Chemical Physics. 114: 2572-2579. DOI: 10.1063/1.1337803  0.337
2001 Wang H, Thoss M, Sorge KL, Gelabert R, Giménez X, Miller WH. Semiclassical description of quantum coherence effects and their quenching: A forward-backward initial value representation study Journal of Chemical Physics. 114: 2562-2571. DOI: 10.1063/1.1337802  0.377
2000 Wang H, Thoss M, Miller WH. Forward-backward initial value representation for the calculation of thermal rate constants for reactions in complex molecular systems Journal of Chemical Physics. 112: 47-55. DOI: 10.1063/1.480560  0.431
1999 Wang H, Song X, Chandler D, Miller WH. Semiclassical study of electronically nonadiabatic dynamics in the condensed-phase: Spin-boson problem with Debye spectral density Journal of Chemical Physics. 110: 4828-4840. DOI: 10.1063/1.478388  0.443
1999 Wang H, Miller WH. Analytic continuation of real-time correlation functions to obtain thermal rate constants for chemical reaction Chemical Physics Letters. 307: 463-468. DOI: 10.1016/S0009-2614(99)00546-1  0.344
1998 Sun X, Wang H, Miller WH. Semiclassical theory of electronically nonadiabatic dynamics: Results of a linearized approximation to the initial value representation Journal of Chemical Physics. 109: 7064-7074. DOI: 10.1063/1.477389  0.397
1998 Sun X, Wang H, Miller WH. On the semiclassical description of quantum coherence in thermal rate constants Journal of Chemical Physics. 109: 4190-4200. DOI: 10.1063/1.477025  0.409
1998 Wang H, Sun X, Miller WH. Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems Journal of Chemical Physics. 108: 9726-9736. DOI: 10.1063/1.476447  0.441
1998 Su T, Wang H, Hase WL. Trajectory Studies of SN2 Nucleophilic Substitution. 7. F-+ CH3Cl → FCH3+ Cl- The Journal of Physical Chemistry A. 102: 9819-9828. DOI: 10.1021/Jp982386U  0.325
1998 Wang H, Thompson WH, Miller WH. “Direct” Calculation of Thermal Rate Constants for the F + H2 → HF + F Reaction Journal of Physical Chemistry A. 102: 9372-9379. DOI: 10.1021/Jp981461Y  0.312
1997 Wang H, Thompson WH, Miller WH. Thermal rate constant calculation using flux–flux autocorrelation functions: Application to Cl+H2→HCl+H reaction The Journal of Chemical Physics. 107: 7194-7201. DOI: 10.1063/1.474959  0.339
1997 Wang H, Goldfield EM, Hase WL. Quantum dynamical study of the Cl-+CH3Br SN2 reaction Journal of the Chemical Society, Faraday Transactions. 93: 737-746. DOI: 10.1039/A606061G  0.419
1996 Nizamov B, Setser DW, Wang H, Peslherbe GH, Hase WL. Quasiclassical trajectory calculations for the OH(X 2Π) and OD(X 2Π)+HBr reactions: Energy partitioning and rate constants The Journal of Chemical Physics. 105: 9897-9911. DOI: 10.1063/1.472855  0.338
1995 Peslherbe GH, Wang H, Hase WL. Unimolecular dynamics of Cl−...CH3Cl intermolecular complexes formed by Cl−+CH3Cl association The Journal of Chemical Physics. 102: 5626-5635. DOI: 10.1063/1.469294  0.338
1994 Wang H, Peslherbe GH, Hase WL. Trajectory Studies of SN2 Nucleophilic Substitution. 4. Intramolecular and Unimolecular Dynamics of the Cl----CH3Br and ClCH3---Br- Complexes Journal of the American Chemical Society. 116: 9644-9651. DOI: 10.1021/Ja00100A032  0.316
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