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Neuhauser photo Daniel Neuhauser
Department of Chemistry & Biochemistry, UCLA

Professor

MSc and PhD, California Institute of Technology; Weizmann Fellow; James-Franck Fellow; Alfred P. Sloan Fellow; NSF Early Career Award; Bergmann Award.

 
Research

The Neuhauser group works to achieve a fundamental theoretical understanding of chemistry on a microscopic level, in both quantum dynamics of molecules and genetic-networks.

Presently, we are working on three primary directions.

Our first research subject is to develop new paradigms for molecular electronics ("molectronics"), a field aiming to reduce the size of molecular circuits to single molecule. We have developed a simple interference-based method for controlling current transfer through small molecules. (PDF, PDF, PDF) We are aiming at better understanding of such molecules, when they are stucked together, into wires, sheets, and three-dimensional ordered and disordered. More generally, we are interested in the influence of the current and voltage on the chemistry.

Our next subject is finding new ways of controlling molecular motion with lasers, with the aim of extracting useful information about molecular structure and intermolecular distances. For this we are developing new paradigms based on dynamical effects such as wave motion and solitons in molecules.

Our third research direction is in a distinct field, genetic networks, where we work to model biologically important gene-protein reactions and how they the final dynamical properties are related to the individual steps. We have two separate goals: first, understanding specific mechanism and the best method for describing such reactions. A more long term goal is to see how genetic networks can be externally influenced.

Representative Publications

Publications

  1. D. Neuhauser, Photon Interferometry for Heavy Ion Collisions, Phys.Lett.B 182, 289 (1986).

  2. D. Neuhauser, S.E. Koonin and K. Langanke, Calculations of Atoms and Molecular Chains in Strong Magnetic Fields, Phys.Rev.A. 65, 2084 (1986).

  3. D. Neuhauser, S.E. Koonin and K. Langanke, Structure of Matter in Strong Magnetic Fields, Phys.Rev.A. 36, 4163 (1987).

  4. D. Neuhauser and S.E. Koonin, Bremsstrahlung in Heavy Ion Collisions, Nucl.Phys.A. 462 163 (1987).

  5. D. Neuhauser and M. Baer, Arrangement Channel Approach to Exchange Processes: Quasi-symmetric Representations, Phys.Rev.C. 38, 1571 (1988).

  6. D. Neuhauser and M. Baer, Arrangement Approach to Reactive Processes: Generalizations with New Insight, J.Chem.Phys. 88, 2855 (1988).

  7. D. Neuhauser and M. Baer, The Time Dependent Schrödinger Equation: Application of Absorbing Boundary Conditions, J.Chem.Phys. 90, 4351 (1989).

  8. D. Neuhauser and M. Baer, The Application of Wavepackets to Reactive Atom-Diatom Systems: A New Approach, J.Chem.Phys. 91, 4651 (1989).

  9. D. Neuhauser, M. Baer, R.S. Judson, and D.J. Kouri, Time-Dependent Three-Dimensional Body Frame Quantal Wavepacket Treatment of the Atomic Hydrogen + Molecular Hydrogen Exchange Reaction on the Liu-Siegbahn-Truhlar-Horowitz (LSTH) Surface, J.Chem.Phys. 90, 5882, (1989).

  10. D. Neuhauser and M. Baer, Wavepacket Approach to Treat Low Energy Reactive Systems: Accurate Probabilities for H + H2 , J.Phys.Chem. 93, 2872 (1989).

  11. M. Baer, C.Y. Ng and D. Neuhauser, A New Version of the Reactive Infinite Order Sudden Approximation: The Incorporation of Optical Potentials, Chem.Phys.Letts. 169, 534 (1990).

  12. Z. Henis, S. Eliezer, D. Neuhauser and M. Baer, Quantum Mechanical Treatment of Muon Transfer Process - A Heavy Particle Exchange Approach, Phys.Rev.A. 41, 4791 (1990).

  13. D. Neuhauser, M. Baer and D.J. Kouri, The Application of Optical Potentials for Reactive Scattering: A Case Study, J.Chem.Phys. 93, 2499 (1990).

  14. D. Neuhauser, M. Baer, R.S. Judson, and D.J. Kouri, Time-Dependent Wavepacket Approach to Atom-Diatom Reactive Collision Probabilities-Theory and Application to the H + H2 System, J.Chem.Phys. 93, 312 (1990).

  15. R.S. Judson, D.J. Kouri, D. Neuhauser and M. Baer, Time-Dependent Wavepacket Method for the Complete Determination of S-Matrix Elements for Reactive Molecular Collisions in 3-Dimensions, Phys.Rev.A. 42, 351 (1990).

  16. D. Neuhauser and M. Baer, A New Accurate (Time Independent) Method for Treating Three-Dimensional Reactive Collisions: The Application of Optical Potentials and Projection Operators, J.Chem.Phys. 92, 3419 (1990).

  17. D. Neuhauser and M. Baer, A New Time Independent Approach to the Study of Atom-Diatom Reactive Collisions: Theory and Applications, J.Phys.Chem. 94, 186 (1990).

  18. D. Neuhauser, State-to-State Reactive Probabilities from Single-Arrangement Propagation with Absorbing Potentials, J.Chem.Phys. 93, 7836 (1990).

  19. D. Neuhauser,Eigenfunctions from Wavepackets: Time to Energy Resolution, J.Chem.Phys. 93, 2611(1990).

  20. D. Neuhauser, M. Baer, R.S. Judson, and D.J. Kouri, Tme-Dependent (Wavepacket) Quantum Approach to Reactive Scattering: Vibrationally Resolved Reaction Probabilities for F + H2 ®HF + H, Chem.Phys.Letts. 169, 372 (1990).

  21. D. Neuhauser, Time-Dependent Scattering in the Presence of Narrow Resonance: Avoiding Long Propagation Times, J.Chem.Phys. 95, 4927 (1991).

  22. D. Neuhauser, R.S. Judson, A. Persky, Inelastic Scattering Probabilities Above the Breakup Threshold, Chem.Phys.Letts. 181, 151 (1991).

  23. D. Neuhauser, R.S. Judson, Reactive Scattering in a Mixed Quantum-Classical Paradigm, Chem.Phys.Letts. 179, 385 (1991).

  24. D. Neuhauser, R.S. Judson, R.E. Jaffe, M. Baer and D.J. Kouri, Total Integral Reactive Cross Sections for F + H2 HF + H: Comparison of Converged Quantum, Quasi-classical Trajectory and Experimental Results, Chem.Phys.Letts. 176, 546 (1991).

  25. D. Neuhauser, M. Baer, R.S. Judson, and D.J. Kouri, The Application of Time-Dependent Wavepacket Methods to Reactive Scattering, Comp.Phys.Comm. 63, 460 (1991).

  26. P. Gross, D. Neuhauser and H. Rabitz, Optimal Control of Unimolecular Reactions in the Collisional Regime, J.Chem.Phys. 94, 1158 (1991).

  27. P. Gross, D. Neuhauser and H. Rabitz, Optimal Control of Curve Crossing Systems, J.Chem.Phys. 96, 2041 (1992).

  28. D. Neuhauser, Reactive Scattering with Absorbing Potentials in General Coordinate Systems, Chem.Phys.Lett. 200, 173 (1992).

  29. D. Neuhauser, R.S. Judson, D.J. Kouri, D.E. Adelman, N.S. Shafer, D.A. Kliner and R.N.Zare, State-to-State Rates for the D+H2 (v = 1, j=1)®HD(v', j') + H Reaction: Predictions and Measurements, Science 257, 519 (1992).

  30. D. Neuhauser, R.S. Judson, M. Baer and D.J. Kouri, Time-Dependent Wavepacket Approach to Reactive Scattering using Arrangement Decoupling Absorbing Potentials, in Advanced Molecular Vibrations and Collision Dynamics,Vol. 2. J.M. Bowman Ed. JAI Press, Greenwich, CT) .

  31. P. Gross, D. Neuhauser and H. Rabitz, Teaching Lasers to Control Molecules in the Presence of Laboratory Field Uncertainty and Measurement Imprecision, J.Chem.Phys. 98, 4557 (1993).

  32. P. Gross, D. Neuhauser and H. Rabitz, Beyond the Bloch Equations: A wave function-based approach to selective excitation in condensed media, J.Chem.Phys. 98, 9650 (1993).

  33. D. Neuhauser and H. Rabitz, Paradigms and Algorithms for Controlling Molecular Motion, Accounts.Chem.Res. 26, 496 (1993).

  34. A. Lazarides, D. Neuhauser and H. Rabitz, Sensitivity of the F + H2 reaction probability to the potential surface, J. Chem. Phys. 99, 6653 (1993).

  35. D. Neuhauser, Circumventing the Heisenberg Principle: A Rigorous Demonstration of Filter-Diagonalization on a LiCN model. J. Chem. Phys. 100, 5076 (1994).

  36. D. Neuhauser, Molecular Scattering, Very Short Range Imaginary Potentials, Absorbing Potentials, and Flux-Amplitude Expressions. J. Chem. Phys. 103, 8513 (1995).

  37. D. Neuhauser, Fully-Quantal Initial-State-Selected Reaction Probabilities ( J = 0) for a four-atom system: H2 (v = 0,1, j = 0) + OH (v = 0,1, j =0) --> H + H2O. J. Chem. Phys. (communication) 100, 9272 (1994).

  38. D. M. Charutz and D. Neuhauser, Electronic Structure via the Auxiliary-Field Monte-Carlo Algorithm, J. Chem. Phys. 102, 4495 (1995).

  39. M. R. Wall and D. Neuhauser, Extraction, through filter-diagonalization, of general quantum eigenvalues or classical normal mode frequencies from a small number of residues or a short time segment of a signal. I. Theory and application to a quantum -dynamics model. J. Chem. Phys. 102, 8011 (1995).

  40. J. W. Pang and D. Neuhauser, Application of Generalized Filter-Diagonalization to Extract Instantaneous Normal Modes, Chem. Phys. Lett. 252, 173 (1996).

  41. G. J. Kroes, G. Wiesenekker, E. J. Baerends, R. C. Mowrey and D. Neuhauser, Dissociative chemisorption of H2( on Cu(100) - a four-dimensional study of the effect of parallel translational motion on the reaction dynamics. J. Chem. Phys. 105, 5979 (1996).

  42. G. J. Kroes and D. Neuhauser, Performance of a time-independent scattering wave packet technique using real operators and wavefunctions, J. Chem. Phys. 105, 8609 (1996).

  43. G. J. Kroes and D. Neuhauser, Avoiding long propagation times in wavepacket calculations on scattering with resonances: The Lancosz Method, J. Chem. Phys. 105, 9104 (1996).

  44. N. Rom, J. W. Pang and D. Neuhauser, Scattering matrix elements by a time-independent wave packet complex scaling formalism, J. Chem. Phys. 105, 10436 (1996).

  45. G. J. Kroes, M. R. Wall, J. W. Pang and D. Neuhauser, Avoiding long propagation times in wave packet calculations on scattering with resonances: A new algorithm involving filter diagonalization. J. Chem. Phys. 106, 1800 (1997).

  46. N. Rom. D. M. Charutz and D. Neuhauser, Shifted-Contour Auxiliary-Field Monte-Carlo: Circumventing the Sign Difficulty for Electronic Structure Calculations. Chem. Phys. Lett. 270, 382 (1997).

  47. J. W. Pang, D. Neuhauser and N. Moiseyev, Photoabsorption Probability for a System Governed by a Time-Dependent Hamiltonian through the (t,t') formalism. J. Chem. Phys. 106, 6839 (1997).

  48. D. Neuhauser, R. S. Judson, M. Baer and D. J. Kouri, State-to-state time-dependent wavepacket approach to reactive scattering: State-resolved cross-sections for D+H2(v=1, j=1,m)->H+DH(v',j'), J. Chem. Soc. Faraday Trans. 93, 727 (1997).

  49. Vorobeichick, U. D. Neuhauser, M. Orenstein and N. Moiseyev, The effect of the second derivative paraxial term in the scalar Maxwell’s equation on amplitude loss in optical fibers, Journal of the Opt. Soc. Am. B. 14, 1207 (1997).

  50. I. Vorobechik, D. Neuhauser and N. Moiseyev, Calculation of light distribution in optical devices by a global solution of the inhomogeneous scalar wave equation, IEEE J. Quant. Electron. 33, 1236 (1997).

  51. E. Narevicius, D. Neuhauser, J. Korsch and N. Moiseyev, Resonances from the amplitudes of short time-dependent complex-scaled cross-correlation functions by the Filter-Diagonal Method, Chem. Phys. Lett. 276, 250 (1997).

  52. G-J Kroes, M. C. van Hemert, G.D. Billing and D. Neuhauser, Photodissociation of CH2 through the coupled 2A and 3A: quantitative branching ratios for the production of CH + H and C + H2, Chem. Phys. Lett.. 271, 371 (1997).

  53. G. J. Kroes, M. C. vanHemert, G.D. Billing and D. Neuhauser, Photodissociation of CH2 .6. Three-dimensional quantum dynamics of the dissociation through the coupled 2A'' and 3A'' states. J. Chem. Phys. 107, 5757 (1997).

  54. D. Neuhauser, Filter Diagonalization: A general approach for calculating High-Energy Eigenstates and Eigenfunctions and for Extracting Frequencies from a General Signal, ( PDF, postscript) in E. Stechel and G. C. Schatz (eds.), High-Energy Vibrational Spectroscopy, ACS (1997). (Conference Proceeding)

  55. A. Y. Rom, D. Neuhauser and R. B. Gerber, Quantum mechanical calculation of inelastic scattering of an atom by a large anharmonic cluster: Application to He+Ar13. J. Chem. Phys. 108, 6084 (1998).

  56. A. J. R. daSilva, J. W. Pang, E. A. Carter and D. Neuhauser, Anharmonic vibrations via filter diagonalization of ab initio dynamics trajectories. J. Phys. Chem. 102, 881 (1998).

  57. John W. Pang, Thorsten Dieckmann, Juli Feigon and Daniel Neuhauser, Extraction of spectral information from a short-time signal using filter-diagonalization: Recent developments and applications to semiclassical reaction dynamics and nuclear magnetic resonance signals, ( PDF) J. Chem. Phys. 108, 8360 (1998).

  58. Ashish K. Gupta and Daniel Neuhauser, Control of Harmonic Generation by Initial-State Preparation, Chem. Phys. Lett.. Chem. Phys. Lett. 290, 543 (1998).

  59. S. M. Anderson, J. I. Zink and D. Neuhauser, A Simple and Accurate Approximation for a Coupled System-Bath: Locally Propagating Gaussians, ( PDF, postscript) Chem. Phys. Lett.291, 387 (1998).

  60. M. R. Wall, T. Dieckmann, J. Feigon and D. Neuhauser, Two-Dimensional Filter-Diagonalization: Spectral Inversion of 2D NMR Time-Correlation Signals Including Degeneracies, Chem. Phys. Lett. 291, 465 (1998).

  61. N. Rom, E. Fattal, A. K. Gupta, E. A. Carter and D. Neuhauser, Shifted-Contour Auxiliary-Field Monte Carlo for electronic structure: Molecular applications, ( PDF) J. Chem. Phys. 109, 8241 (1998).

  62. R. Baer, M. Head-Gordon and D. Neuhauser, Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem, ( PDF, postscript) J. Chem. Phys. 109, 6219 (1998).

  63. S. M. Anderson, T. J. Park and D. Neuhauser, Local Propagating Gaussians: Flexible vs. Frozen Widths, ( postscript, PDF, abstract) Phys. Chem. Chem. Phys. 1, 1343 (1999).

  64. W. Kim, D. Neuhauser, M. R. Wall, and P. M. Felker, Six-Dimensional Calculations of Intermolecular States in Molecule-Large Molecule Complexes by Filter Diagonalization: Benzene—H2O, J. Chem. Phys. 110, 8461 (1999).

  65. D. Neuhauser, Quantum Dynamics and Spectroscopy in Encyclopedia of Physical Chemistry and Chemical Physics (to be published by the Institute of Physics).

  66. R. Baer and D. Neuhauser, Molecular electronic structure using auxiliary field Monte Carlo, plane waves and pseudopotentials, J. Chem. Phys., 112, 1679 (2000).

  67. S. M. Anderson, J. Ka, P. M. Felker and D. Neuhauser, Semiclassical vs. Exact Eigenvalues of He-Benzene using cross-correlation Filter-Diagonalization, Chem. Phys. Lett., 328, 516 (2000).

  68. D. Neuhauser, T.-J. Park, and J. I. Zink, Analytical Derivation of Interference Dips in Molecular Absorption Spectra: Molecular Properties and Relationships to Fano's Antiresonance, Phys. Rev. Lett. 185, 5304, (2000).

  69. P. M. Felker, D. Neuhauser and W. Kim, Efficient calculation of molecular constants and transition intensities in weakly bound species from J=0 eigenstates: Benzene-Ar as test case, J. Chem. Phys., 114, 1233 (2001).

  70. A. K. Gupta and D. Neuhauser, Multiharmonic Emission from a Dense Sample of Molecules, Int. J. Q. Chem, 81, 260 (2001).

  71. R. Baer and D. Neuhauser, Phase Coherent Electronics: A molecular switch based on quantum interference, JACS, 124, 4200 (2002) (PDF).

  72. R. Baer and D. Neuhauser, Anti-coherence based molecular electronics: XOR-gate response, Chem. Phys. 281, 353 (2002). (PDF)

  73. R. Baer and D. Neuhauser, Ab-initio electrical conductivity of a molecular wire, Int. J. Q. Chem., 91, 524 (2002). (PDF)

  74. G. Bussiere, C. Reber, D. Neuhauser, D. A. Walter and J. I. Zink, Molecular properties obtained by analysis of electronic spectra containing interference dips. Comparisons of analytical equations and exact theory, J. Phys. Chem. A 107 1258-1267 (2003).

  75. R. Baer and D. Neuhauser, Many-body scattering formalism of quantum molecular conductance, Chem. Phys. Lett. 374, 459 (2003). (PDF)

  76. S. M. Anderson, D. Neuhauser and R. Baer, Trajectory Dependent Cellularized Frozen Gaussians (TDCFG), a new approach for semi-classical dynamics: theory and application to He-Naphtalene eigenvalues, J. Chem. Phys. 118 , 9103-9108 (2003). (PDF)

  77. C. Liu, D. Walter, D. Neuhauser and R. Baer, Molecular Recognition and Conductance in Crown Ethers, JACS 125, 13936-13937 (2003). (PDF)

  78. A. Luchow, D. Neuhauser, J. Ka, R. Baer, J. Chen and V. A. Mandelshtam, Computing energy levels by inversion of imaginary-time cross-correlation functions, J. Phys. Chem. A 107, 7175 (2003). (PDF)

  79. D. Neuhauser, R. Baer and R. Kosloff, Quantum soliton dynamics in vibrational chains: Comparison of fully correlated, mean field, and classical dynamics, J. Chem. Phys. 118, 5729 (2003). (PDF)

  80. R. Collepardo-Guevara, D. Walter ,D. Neuhauser and R. Baer, A Huckel study of the effect of a molecular resonance cavity on the quantum conductance of an alkene wire, submitted for publication (2003). (PDF)

  81. R.Baer, D. Neuhauser, P.R. Zdanska and N. Moiseyev, Ionization and high-harmonic generation in aligned benzene by intense circularly polarized light, Phys Rev A 68, 043406 (2003). (PDF)

  82. D. Neuhauser and R. Baer, A Two-Grid Formalism for the Maxwell Equation, J. Theo. and Comp. Chem. 2, 537-546 (2003). (PDF)

  83. P. M. Felker and D. Neuhauser, Intermolecular Hamiltonian for solute--solvent_n clusters and application to the (1|1) isomer of anthracene--He_2 J. Chem. Phys. 119 , 5558 (2003).

  84. R. Baer, S. Weiss and D. Neuhauser, Enhanced absorption induced by a metallic nano-shell, Nano Letters 4, 85-88 (2004). (PDF)

  85. R. Baer, T. Seideman, S. Ilani and D. Neuhauser, Ab-initio study of the AC impedance of a molecular junction, J. Chem. Phys. 120, 3387-3396 (2004). (PDF)

  86. R. Baer and D. Neuhauser, Real-time linear response for time-dependent density-functional theory, submitted for publication,

  87. D. Walter, D. Neuhauser and R. Baer, Quantum Intereference in Polycyclic Aromatic Hydrocarbon Based Molecular Wires, submitted for publication. (PDF)

    Contact Info

    Department of Chemistry & Biochemistry
    UCLA
    Box 951569 (post)
    607 Charles E. Young Drive East (courier)
    Los Angeles, CA 90095-1569

    Phone: (310) 206-1274
    Fax: (310) 267-0319
    Email: dxn@chem.ucla.edu

    Group

    Back: Derek Walter, Pep Charusanti, Daniel Neuhauser, Jaejin Ka, Rovshan Sadygov

    Front: Sybil Anderson, Jay Small Wood, Ashish Gupta

    The Neuhauser Group

    Postdocs

    Dr. Jaejin Ka

    Dr. Rovshan Sadygov

    Graduate Students

    Sybil Anderson

    Pep Charusanti

    Ashish K. Gupta

    C. Jay Smallwood

    Derek Walter

    Jian F. Zhu

    Former Neuhauser Group Members

    Dr. Johnny W. Pang

    Dr. Tae-Jun Park

    Dr. Naomi Rom

    Dr. Michael R. Wall

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