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Haobin Wang - Publications

Affiliations: 
New Mexico State University, Las Cruces, NM, United States 
Area:
Physical Chemistry
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72 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  0.305
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  0.304
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  0.374
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  0.41
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  0.301
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  0.304
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  0.425
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  0.387
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  0.394
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  0.418
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  0.38
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  0.37
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  0.419
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  0.37
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  0.388
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  0.485
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  0.45
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  0.439
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  0.424
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  0.636
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  0.411
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  0.437
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  0.37
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  0.371
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  0.325
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  0.363
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  0.344
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  0.366
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  0.429
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  0.418
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  0.439
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  0.473
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  0.343
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  0.384
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  0.456
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  0.436
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  0.417
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  0.429
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  0.455
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  0.41
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  0.361
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  0.418
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  0.453
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  0.354
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  0.445
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  0.432
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  0.389
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  0.35
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  0.429
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  0.439
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  0.388
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  0.442
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  0.412
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  0.426
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  0.372
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  0.336
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  0.375
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  0.428
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  0.44
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  0.342
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  0.395
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  0.407
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  0.438
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  0.324
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  0.31
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  0.337
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  0.416
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  0.337
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  0.336
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  0.315
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