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HAOBIN WANG

Associate Professor

 

B.S. (University of Science and Technology of China, China) 1991;
Ph.D (Wayne State University, MI) 1996;
Postdoctoral (University of California, Berkeley, CA) 1997-2001.

 

haobin@nmsu.edu

Office: W296                             
Phone: (505)646-3473
Fax: (505)646-2649

 

 

RESEARCH         PUBLICATIONS      COURSE LINKS

 

 

Dr. Wang's research is theoretical and computational studies of chemical reaction dynamics in complex molecular systems. In particular, his research group is interested in elucidating charge and energy transfer processes in the condensed phase environment, which usually display strong quantum mechanical character (and thus cannot be described by a pure classical MD simulation). Combining with the development of novel theoretical methods and computational techniques for describing quantum effects in large systems, current applications aim at several important chemical/biochemical processes: (1) ultrafast electron and energy transfers in photosynthetic light-harvesting systems, DNA molecules, and mixed-valence compounds in solution; (2) electronic resonance decay and hetrogeneous electron transfer in molecular aggregates or molecules absorbed on surfaces; and (3) electron localization/delocalization on surfaces and at interfaces. These studies will provide deeper understanding to reaction mechanisms of the corresponding processes occurring in nature, which can further help us control such natural processes and design analogous artificial processes.

 

 

SELECTED PUBLICATIONS:

 

           H. Wang and M. Thoss, "Quantum mechanical evaluation of the Boltzmann operator in correlation functions for large molecular systems: a multilayer multi-configuration time-dependent Hartree approach", J. Chem. Phys., 124, 034114 (2006).

 

              I. Kondov, M. Thoss, and H. Wang, "Theoretical study of ultrafast heterogeneous electron transfer reactions at dye-semiconductor interfaces: Coumarin 343 at titanium oxide", J. Phys. Chem. A., 110, 1364 (2006).

      

          I. Kondov, H. Wang, and M. Thoss, "Computational study of titanium (IV) complexes with organic chromophores", Int. J.Quan.Chem., xxx, xxx (2005).

 

             M. Thoss and H. Wang, "Quantum Dynamical Simulation of Ultrafast Molecular Processes in the Condensed Phase", Chem. Phys., xxx, xxx (2005).

 

           M. Thoss, W. Domcke, and H. Wang, "Theoretical study of vibrational wave-packet dynamics in electron-transfer systems", Chem. Phys., 296, 217 (2004).

 

          M. Thoss and H. Wang, "Semiclassical description of molecular dynamics based on initial-value representation methods", Annu. Rev. Phys. Chem., 55, 299 (2004).

 

         H. Wang and M. Thoss, "Nonperturbative Simulation of Pump-Probe Spectra for Electron Transfer Processes in the Condensed Phase", Chem. Phys. Lett., 389, 43 (2004).

 

          M. Thoss, I. Kondov, and H. Wang, "Theoretical study of ultrafast heterogeneous electron transfer reactions at dye-semiconductor interfaces", Chem. Phys., 304, 169 (2004).

          H. Wang and M. Thoss, "Semiclassical simulation of absorption spectra for a chromophore coupled to an anharmonic bath", Chem. Phys., 304, 121 (2004).

 

          I. Kondov, H. Wang, and M. Thoss, "Theoretical Studies of Ultrafast Electron Transfer Reactions in Condensed Phases", High Performance Computing in Science and Engineering, Munich 2004. Transactions of the Second Joint HLRB and KONWIHR Result and Reviewing Workshop, March 2nd and 3rd, 2004, Technical University of Munich. Springer-Verlag, Berlin-Heidelberg-New York.

 

         H. Wang and M. Thoss, "Self-consistent hybrid method: Theory and applications to ultrafast electron transfer reactions in condensed phases", in Encyclopedia of Computational Chemistry, ed. P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III and P. R. Schreiner, John Wiley and Sons, Chichester (2004).

 

             Y. Wang, W.L. Hase, and H. Wang, "Trajectory Studies of SN2 Nucleophilic Substitution. IX. Microscopic Reaction Pathways and Kinetics for Cl- + CH3Br", J. Chem. Phys. 118, 2688 (2003).

 

            H. Wang and M. Thoss, "Theoretical Study of Ultrafast Photoinduced Electron Transfer Processes in Mixed-Valence Systems", J. Phys. Chem. A., 107, 2126 (2003).

 

         D. Egorova, M. Thoss, W. Domcke, and H. Wang, "Modeling of Ultrafast Electron-Transfer Processes: Validity of Multi-Level Redfield Theory", J. Chem. Phys., 119, 2761 (2003).

 

             H. Wang and M. Thoss, "Multi-Layer Formulation of the Multi-Configuration Time-Dependent Hartree Theory", J. Chem. Phys., 119, 1289 (2003).

 

             T. Yamamoto, H. Wang, and W.H. Miller, "Combining Semiclassical Time Evolution and Quantum Boltzmann Operator to Evaluate Reactive Flux Correlation Function for Thermal Rate Constants of Complex Systems", J. Chem. Phys. 116, 7335 (2002).

 

         M. Thoss and H. Wang, "Quantum Dynamical Simulation of Ultrafast Photoinduced Electron Transfer Processes in a Mixed-Valence Compound", Chem. Phys. Lett. 358, 298 (2002).

 

              H. Wang and M. Thoss, "Self-Consistent Hybrid Approach for Simulating Electron Transfer Reactions in Condensed Phases", Special issue on Chemical Processes in Many-Body Quantum Systems, Israel J. Chem., 42, 167 (2002).

 

             R. Gelabert, X. Gimenez, M. Thoss, H. Wang, and W.H. Miller, "Semiclassical Description of Diffraction and Its Quenching by the Forward-Backward Version of the Initial Value Representation", J. Chem. Phys. 114, 2572 (2001).

 

              H. Wang, M. Thoss, K. Sorge, R. Gelabert, X. Gimenez, and W.H. Miller, "Semiclassical Description of Quantum Coherence Effects and Their Quenching: A Forward-Backward Initial Value Representation Study", J. Chem. Phys. 114, 2562 (2001).

 

          M. Thoss, H. Wang, and W.H. Miller, "Generalized Forward-Backward Initial Value Representation for the Calculation of Correlation Functions in Complex Systems", J. Chem. Phys. 114, 9220 (2001).

 

             H. Wang, M. Thoss, and W.H. Miller, "Systematic Convergence in the Dynamical Hybrid Approach for Complex Systems: A Numerically Exact Methodology", J. Chem. Phys. 115, 2979 (2001).

 

              M. Thoss, H. Wang and W.H. Miller, "Self-Consistent Hybrid Approach for Complex Systems: Application to the Spin-Boson Model with Debye Spectral Density", J. Chem. Phys. 115, 2991 (2001).

 

         H. Wang, D.E. Manolopoulos, and W.H. Miller, "Generalized Filinov Transformation of the Semiclassical Initial Value Representation", J. Chem. Phys. 115, 6317 (2001).

 

       H. Wang, M. Thoss, and W.H. Miller, "Forward-Backward Initial Value Representation for the Calculation of Thermal Rate Constants for Reactions in Complex Molecular System", J. Chem. Phys., 112, 47 (2000).

 

         R. Gelabert, X. Gimenez, M. Thoss, H. Wang, and W.H. Miller, "A Log-Derivative Formulation of the Prefactor for the Semiclassical Herman-Kluk Propagator", J. Phys. Chem. A. 104, 10321 (2000).

 

         H. Wang, "Basis Set Approach to the Quantum Dissipative Dynamics: Application of the Multi-Configuration Time-Dependent Hartree Method to the Spin-Boson Problem", J. Chem. Phys. 113, 9948 (2000).

 

             G.H. Peslherbe, H. Wang, and W.L. Hase, "Monte Carlo Sampling for Classical Trajectory Simulations", Adv. Chem. Phys. 105, 171 (1999).

 

         D. Lidar and H. Wang, "Calculating the Thermal Rate Constant with Exponential Speed-up on a Quantum Computer", Phys. Rev. E, 59, 2429 (1999).

 

         H. Wang, X. Song, D. Chandler, and W.H. Miller, "Semiclassical Study of Electronically Nonadiabatic Dynamics in the Condensed-Phase: Spin-Boson Problem with Debye Spectral Density", J. Chem. Phys., 110, 4828 (1999).

 

         H. Wang and W.H. Miller, "Analytic Continuation of Real-Time Correlation Function to Obtain Thermal Rate Constants for Chemical Reaction", Chem. Phys. Lett., 307, 463 (1999).

 

             W.L. Hase, H. Wang, and G.H. Peslherbe, "Dynamics of Gas-Phase SN2 Nucleophilic Substitution Reactions", in Advances in Gas Phase Ion Chemistry, Vol. 3, eds., L.M. Babcock and N.G. Adams, (JAI press, Greenwich, Connecticut, (1998)

     

                     T. Su, H. Wang, and W.L. Hase, "Trajectory Studies of SN2 Nucleophilic Substitution. VII. F- + CH3Cl Ò FCH3 + Cl-", J. Phys. Chem. A. 102, 9819 (1998).

 

              H. Wang, X. Sun, and W.H. Miller, "Semiclassical Approximations for the Calculation of Thermal Rate Constants for Chemical Reactions in Complex Molecular Systems", J. Chem. Phys. 108, 9726 (1998).

 

              H. Wang, W.H. Thompson, and W.H. Miller, " `Direct' Calculation of Thermal Rate Constants for the F + H2 Ò HF + H Reaction", J. Phys. Chem. A. 102, 9372 (1998).

 

         X. Sun, H. Wang, and W.H. Miller, "On the Semiclassical Description of Quantum Coherence in Thermal Rate Constants", J. Chem. Phys. 109, 4190 (1998).

     

              X. Sun, H. Wang, and W.H. Miller, "Semiclassical Theory of Electronically Nonadiabatic Dynamics: Results of a Linearized Approximation to the Initial Value Representation", J. Chem. Phys. 109, 7064 (1998).

 

              H. Wang, E.M. Goldfield, and W.L. Hase, "Quantum Dynamical Study of the Cl- + CH3Br Reaction", J. Chem. Soc. Faraday Trans. 93, 737 (1997).

             

                        J.V. Seeley, R.A. Morris, A.A. Viggiano, H. Wang and W.L. Hase, "Temperature Dependence of the Rate Constants and Branching Ratios for the Reactions of Cl-(H2O)0-3 with CH3Br and Thermal Dissociation Rates for Cl-(CH3Br)", J. Am. Chem. Soc. 119, 577 (1997).

 

         H. Wang and W.L. Hase, "Statistical Theory Calculation of the F- + CH3Cl SN2 Reaction: Kinetic Energy and Temperature Dependence", J. Am. Chem. Soc. 119, 3093 (1997).

 

         H. Wang and W.L. Hase, "Lyapunov Exponent for the Intramolecular Motion of the Cl-··· CH3Br Complex", Int. J. Mass Spectrometry and Ion Process, 167, 573 (1997)

 

         W.L. Hase, P.de-Sainte Claire, G.H. Peslherbe, and H. Wang, "Linear Free Energy of Activation Relationship for Association Reactions", J. Am. Chem. Soc. 119, 5007 (1997).

 

         H. Wang, W.H. Thompson, and W.H. Miller, "Thermal Rate Constant Calculation using Flux-Flux Autocorrelation Functions: Application to Cl + H2 Ò HCl + H Reaction", J. Chem. Phys. 107, 7194 (1997).

 

            G.H. Peslherbe, H. Wang and W.L. Hase, "Trajectory Studies of SN2 Nucleophilic Substitution. V. Semiempirical Direct Dynamics of Cl-···CH3Br Unimolecular Decomposition", J. Am. Chem. Soc., 118, 2257 (1996).

 

              H. Wang and W.L. Hase, "Reaction Path Hamiltonian Analysis of the Dynamics for Cl- + CH3Br Ò ClCH3 + Br- SN2 Nucleophilic Substitution", Chem. Phys. 212, 247 (1996).

 

         B. Nizamov, D.W. Setser, H. Wang, G.H. Peslherbe, and W.L. Hase, "Quasiclassical Trajectory Calculations for the OH and OD + HBr Reactions: Energy Partitioning and Rate Constants", J. Chem. Phys. 105, 9897 (1996).

 

         W.L. Hase, R.J. Duchovic, X. Hu, K.F. Lim, D.-h. Lu, G.H. Peslherbe, K.N. Swamy, S.R. Vande Linde, H. Wang, R.J. Wolf, VENUS, A General Chemical Dynamics Program, Quantum Chemistry Program Exchange, 16, 671 (1996).

 

             G.H. Peslherbe, H. Wang and W.L. Hase, "Unimolecular Dynamics of Cl- ··· CH3Cl Intermolecular Complexes Formed by Cl- + CH3Cl Association", J. Chem. Phys., 102, 5626 (1995).

 

         H. Wang and W.L. Hase, "Statistical Rate Theory Calculations of the Cl- + CH3Br Ò ClCH3 + Br- Rate Constant versus Temperature, Translational Energy, and H(D) Isotopic Substitution", J. Am. Chem. Soc., 117, 9347 (1995).

 

             H. Wang, L. Zhu and W.L. Hase, "A Model Multidimensional Analytic Potential Energy Function for the Cl-···CH3Br Ò ClCH3···Br- Reaction", J. Phys. Chem., 98, 1608 (1994).

 

         H. Wang, G.H. Peslherbe and W.L. Hase, "Trajectory Studies of SN2 Nucleophilic Substitution. IV. Intramolecular and Unimolecular Dynamics of the Cl-···CH3Br and ClCH3···Br- Complexes", J. Am. Chem. Soc., 116, 9644 (1994)