UCLA Department of Chemistry and Biochemistry : UCLA Portal

Website:

Daniel Neuhauser's Laboratory.

Work Email Address:

dxn@chem.ucla.edu

Work Address:

Young Hall 3049

Student Office
Young Hall 3085

Fax Number:

1 (310) 267-0319

Work Phone Number:

1 (310) 206-1274

Professor
Chemistry and Biochemistry, Physical Chemistry

Member
California NanoSystems Institute

A Short Biography:

Dr. Neuhauser received his M.Sc. and Ph.D. from the California Institute of Technology.

Awards and Honors:

Seaborg Award ; Bergman Research Award ; Alfred P. Sloan Fellowship Award ; NSF NSF Early Career Award ; Chevron Research Grant Award ; The James Franck Fellowship ; Weizmann Fellowship

Research Interest:

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. ( 1 , 2 , 3 ) 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.

Publications:

C. Liu, J. Speyer, I. V. Ovchinnikov and D. Neuhauser Nonlinear Signal Mixing in a Three-Terminal Molecular Wire, J. Chem. Phys., submitted for publication., ; .

I. V. Ovchinnikov, L. Bartell and D. Neuhauser Orbital-Free Tensor-DFT at the N=3 level, J. Chem. Phys., submitted for publication., ; .

R. Baer, K. Lopata and D. Neuhauser Properties of phase coherent energy shuttling on the nanoscale, J. Chem. Phys., submitted for publication, ; .

A. K. Roy, J. Speyer and D. Neuhauser Spin birefringence in a molecular wire-loop, J. Chem. Phys., submitted for publication (Sep.7. 2006), ; .

I. V. Ovchinnikov and D. Neuhauser 1D composite fermions: Bogoliubov-like mode in the Tonks-Girardeau gas, Europhysics Letters , 2006; 74: 785.

R. Baer E. Livshits and D. Neuhauser Avoiding self repulsion in density functional description of biased molecular junctions, Chem. Phys., in press , 2006; .

J. L. Speyer, I. V. Ovchinnikov, D. Neuhauser and D. Baugh Conductivity and gating of silicon ring chains, Journal of Chemical Physics, 2006; 123: 124704.

S.-W. Park, S. Lee and D. Neuhauser Geometry, chemical bonding and electronic spectra of Sin and Sin -glycine (n = 3-5) complexes, J. Phys. Chem, 2006; A 110: 7173.

I. V. Ovchinnikov and D. Neuhauser Orbital-Free Tensor DFT, J. Chemical Physics, 2006; 124: 021405.

R. Baer and D. Neuhauser Theoretical studies of molecular scale near-field electron dynamics, J. Chem. Phys. in press , 2006; .

R. Baer and D. Neuhauser , A density functional theory with correct long-range asymptotic behavior, Physical Review Letters, 2005; 94: 043002.

D. Neuhauser and R. Baer Efficient linear-response method circumventing the exchange-correlation kernel: theory for molecular conductance under finite bias, J. Chem. Phys. , 2005; 123: 204105.

I. Ovchinnikov and D. Neuhauser Finite bias conductance of an Anderson level: a source-Liouville Hartree-fock study, J. Chem. Phys., 2005; 122: 054106.

D. S. Ahn, A. R. Kang, S. Lee, B. Kim, S. K. Kim, and D. Neuhauser On the stability of glycine-water clusters with excess electron: Implications for photoelectron spectroscopy, Journal of Chemical Physics, 2005; 122: 084310.

I. V. Ovchinnikov and D. Neuhauser Spintronics birefringence with an extended molecular loop-wire or spiral coupling, J. Chem. Phys, 2005; 123: 204714.

G. Y. Sirat, K. Wilner and D. Neuhauser Uniaxial crystal interferometer: principles and forecasted applications to imaging astrometry, Optics Express, 2005; 13: 6310-6322.

P. Charusanti, X. Hu, L. N. Chen, D. Neuhauser and J. J. DiStefano A mathematical model of BCR-ABL autophosphorylation, signaling through the CRKL pathway, and Gleevec dynamics in chronic myeloid leukemia, Discrete and Continuous Dynamical Systems-Series B, 2004; 4: 99-114.

R. Baer, T. Seideman, S. Ilani and D. Neuhauser Ab initio study of the alternating current impedance of a molecular junction, J. Chem. Phys. , 2004; 120: 3387-3396.

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

D. Walter, D. Neuhauser and R. Baer Quantum Interference in polycyclic hydrocarbon molecular wires, Chem. Phys, 2004; 299: 139.

R. Baer and D. Neuhauser Real-time linear response for time-dependent density-functional theory, J. Chem. Phys, 2004; 121: 9803.

D. Neuhauser and R. Baer A Two-Grid Time-Dependent Formalism for the Maxwell Equation, J. Theo. and Comp. Chem, 2003; 2: 537-546.

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. , 2003; A107: 7175.

R. Baer and D. Neuhauser Dynamics of primary charge separation in bacterial photosynthesis using the multilevel Redfield-Davies secular approach, Int. J. Quantum Chem., 2003; 91: 524.

P. M. Felker and D. Neuhauser Intermolecular Hamiltonian for solute--solventn clusters and application to the (1|1) isomer of anthracene--He2 , J. Chem. Phys, 2003; 119: 5558.

R.Baer, D. Neuhauser, P.R. Zdanska and N. Moiseyev Ionization and high-order harmonic generation in aligned benzene by a short intense circularly polarized laser pulse, Phys Rev, 2003; A 68: 043406.

R. Baer and D. Neuhauser Many-body scattering formalism of quantum molecular conductance, Chem. Phys. Lett., 2003; 374: 459.

C. Liu, D. Walter, D. Neuhauser and R. Baer Molecular Recognition and Conductance in Crown Ethers, JACS, 2003; 125: 13936-13937.

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 models based on coupled potential energy surfaces, J. Phys. Chem., 2003; A107: 1258-1267.

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., 2003; 118: 5729.

S. M. Anderson, D. Neuhauser and R. Baer Trajectory-Dependent Cellularized Frozen Gaussians, a new approach for semiclassical dynamics: theory and application to He-Naphtalene eigenvalues, J. Chem. Phys, 2003; 118: 9103-9108.

R. Baer and D. Neuhauser Anti-coherence based molecular electronics: XOR-gate response, Chem. Phys, 2002; 281: 353.
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R. Baer and D. Neuhauser Phase Coherent Electronics: A molecular switch based on quantum interference, JACS, 2002; 124: 4200.
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Shifted Contour Auxiliary Field Monte Carlo, ��Recent Advances in Quantum Monte Carlo Methods II��, editors: W. A. Lester Jr., S. Rothstein and S. Tanaka, World Scientific Pub, 2002; 23.

Daniel Neuhauser, Ph.D.