California NanoSystems Institute
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Daniel Neuhauser, Ph.D.

Professor, Chemistry and Biochemistry, Physical Chemistry
Member, NanoElectronics, Photonics, Architectonics, California NanoSystems Institute
Researcher, Physical, Theoretical Chemistry

Ph.D., Caltech, 1987

Honors and Awards:
1999 Seaborg Award
1997 Bergman Research Award
1996 Alfred P. Sloan Fellowship Award
1995 Chevron Research Grant Award
1995 NSF, NSF Early Career Award
1991 The James Franck Fellowship
1989 Weizmann Fellowship

Contact Information:
Work Email Address:
Work Address: Student Office
Young Hall 3085
Mail Code: 156905
Los Angeles, CA 90095
Work Address: Young Hall 3049
Mail Code: 156905
Los Angeles, CA 90095
Work Phone Number: 1 (310) 206-1274 Office
Office Phone Number: 1 (310) 825-6589 Student Office
Fax Number: 1 (310) 267-0319 Fax

Selected Publications:

Arntsen C, Lopata K, Wall MR, Bartell L, Neuhauser D, Modeling molecular effects on plasmon transport: Silver nanoparticles with tartrazine, J Chem Phys, 2011, 134 (8), 084101.
Bartell LA, Wall MR, Neuhauser D, A time-dependent semiempirical approach to determining excited states, J Chem Phys, 2010, 132 (23), 234106.
Kim HS, Jang SW, Chung SY, Lee S, Lee Y, Kim B, Liu C, Neuhauser D., Effects of bioconjugation on the structures and electronic spectra of CdSe: density functional theory study of CdSe-adenine complexes, J Phys Chem B, 2010, 114 (1), 471-9.
A. K. Roy, J. Speyer, L. Bartell and D. Neuhauser, Spin-birefringence in molecular currents: Tellurium and gold complexes, Chemical Physics Letters, 2010, 484 (4-6), 104-109 .
Liu C, Chung SY, Lee S, Weiss S, Neuhauser D., Adsorbate-induced absorption redshift in an organic-inorganic cluster conjugate: Electronic effects of surfactants and organic adsorbates on the lowest excited states of a methanethiol-CdSe conjugate, J Chem Phys. , 2009, 131 (17), 174705.
Lopata, K. Neuhauser, D., Multiscale Maxwell-Schrodinger modeling: A split field finite-difference time-domain approach to molecular nanopolaritonics, Journal of Chemical Physics, 2009, 130 (10), 104707-104707-7 .
Lopata K, Neuhauser D., Nonlinear nanopolaritonics: finite-difference time-domain Maxwell-Schrödinger simulation of molecule-assisted plasmon transfer, J Chem Phys. , 2009, 131 (1), 014701.
Chung, S. Y. Lee, S. Liu, C. Neuhauser, D., Structures and Electronic Spectra of CdSe-Cys Complexes: Density Functional Theory Study of a Simple Peptide-Coated Nanocluster, Journal of Physical Chemistry B, 2009, 113 (1), 292-301.
Neuhauser, D. Lopata, K., Quantum Drude friction for time-dependent density functional theory, Journal of Chemical Physics, 2008, 129 (13), 134106-134106-10 .
Lopata, K. Neuhauser, D. Baer, R., Curve crossing and negative refraction in simulations of near-field coupled metallic nanoparticle arrays, Journal of Chemical Physics, 2007, 127 (15), 154714.
Ovchinnikov, I. V. Bartell, L. A. Neuhauser, D., Hydrodynamic tensor density functional theory with correct susceptibility, Journal of Chemical Physics, 2007, 126 (13), 134101.
Neuhauser, D. Lopata, K., Molecular nanopolaritonics: Cross manipulation of near-field plasmons and molecules. I. Theory and application to junction control, Journal of Chemical Physics, 2007, 127 (15), 154715.
Liu, C. Speyer, J. Ovchinnikov, I. V. Neuhauser, D., Nonlinear signal mixing in a three-terminal molecular wire, Journal of Chemical Physics, 2007, 126 (2), 024705-024705-6 .
Baer, R. Lopata, K. Neuhauser, D., Properties of phase-coherent energy shuttling on the nanoscale, Journal of Chemical Physics, 2007, 126 (1), 014705.
Ovchinnikov, I. V. Neuhauser, D., 1D composite fermions: Bogoliubov-like mode in the Tonks-Girardeau gas, Europhysics Letters, 2006, 74 (5), 785-791.
R. Baer E. Livshits and D. Neuhauser, Avoiding self repulsion in density functional description of biased molecular junctions, Chem. Phys, 2006, 329 (1-3), 266-275 .
Park, S. Lee, S. Neuhauser, D., Geometry, chemical bonding, and electronic spectra of Si-n and Si-n-glycine (n=3-5) complexes, Journal of Physical Chemistry A, 2006, 110 (22), 7173-7177.
Lockard, J. V. Valverde, G. Neuhauser, D. Zink, J. I. Luo, Y. Weaver, M. N. Nelsen, S. F., Interpretation of unusual absorption bandwidths and resonance Raman intensities in excited state mixed valence, Journal of Physical Chemistry A, 2006, 110 (1), 57-66.
Baer, R., Kurzweil, Y., Neuhauser, D., New density functionals for electronic structure and dynamics, Abstracts of Papers of the American Chemical Society, 2006, 231.
I. V. Ovchinnikov and D. Neuhauser, Orbital-Free Tensor Density Functional Theory, J. Chemical Physics, 2006, 124 (2), 021405.
Nir, E. Michalet, X. Hamadani, K. M. Laurence, T. A. Neuhauser, D. Kovchegov, Y. Weiss, S., Shot-noise limited single-molecule FRET histograms: Comparison between theory and experiments, Journal of Physical Chemistry B, 2006, 110 (44), 22103-22124.
Baer, R. Neuhauser, D., Theoretical studies of molecular scale near-field electron dynamics, Journal of Chemical Physics, 2006, 125 (7), 074709.
Ovchinnikov, I. V. Neuhauser, D., A Liouville equation for systems which exchange particles with reservoirs: Transport through a nanodevice, Journal of Chemical Physics, 2005, 122 (2), 024707.
R. Baer and D. Neuhauser, A density functional theory with correct long-range asymptotic behavior, Physical Review Letters, 2005, 94, 043002.
Speyer, J. L. Ovchinnikov, I. V. Neuhauser, D. Baugh, D., Conductivity and gating of silicon ringchains, Journal of Chemical Physics, 2005, 123 (12), 124704.
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 (20), 204105.
Ovchinnikov, I. V. Neuhauser, D., Finite bias conductance of an Anderson level: A source-Liouville Hartree-Fock study, Journal of Chemical Physics, 2005, 122 (5), 054106.
Ahn, D. S. Kang, A. R. Lee, S. Kim, B. Kim, S. K. Neuhauser, D., On the stability of glycine-water clusters with excess electron: Implications for photoelectron spectroscopy, Journal of Chemical Physics, 2005, 122 (8), 84310.
Ovchinnikov, I. V. Neuhauser, D., Spintronics birefringence with an extended molecular loop-wire or spiral coupling, Journal of Chemical Physics, 2005, 123 (20), 204714.
Sirat, G. Y. Wilner, K. Neuhauser, D., Uniaxial crystal interferometer: principles and forecasted applications to imaging astrometry, Optics Express, 2005, 13 (16), 6310-6322.
Collepardo-Guevara, R. Walter, D. Neuhauser, D. Baer, R., A Huckel study of the effect of a molecular resonance cavity on the quantum conductance of an alkene wire, Chemical Physics Letters, 2004, 393 (4-6), 367-371.
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.
Baer, R. Seideman, T. Ilani, S. Neuhauser, D., Ab initio study of the alternating current impedance of a molecular junction, Journal of Chemical Physics, 2004, 120 (7), 3387-3396.
Hawthorne, M. F. Zink, J. I. Skelton, J. M. Bayer, M. J. Liu, C. Livshits, E. Baer, R. Neuhauser, D., Electrical or photocontrol of the rotary motion of a metallacarborane, Science, 2004, 303 (5665), 1849-1851.
Baer, R. Neuhauser, D. Weiss, S., Enhanced absorption induced by a metallic nanoshell, Nano Letters, 2004, 4 (1), 85-88.
D. Walter, D. Neuhauser and R. Baer, Quantum Interference in polycyclic hydrocarbon molecular wires, Chem. Phys, 2004, 299, 139.
Baer, R. Neuhauser, D., Real-time linear response for time-dependent density-functional theory, Journal of Chemical Physics, 2004, 121 (20), 9803-9807.
D. Neuhauser and R. Baer, A Two-Grid Time-Dependent Formalism for the Maxwell Equation, J. Theo. and Comp. Chem, 2003, 2 (4), 537-546.
Baer, R. Neuhauser, D., Ab initio electrical conductance of a molecular wire, International Journal of Quantum Chemistry, 2003, 91 (3), 524-532.
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, 2003, 107 (37), 7175-7180.
R.G. Sadygov and D. Neuhauser, Dynamics of primary charge separation in bacterial photosynthesis using the multilevel Redfield-Davies secular approach, Int. J. Quantum Chem, 2003, 91 (4), 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 (11), 5558-5569.
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 A, 2003, 68 (4B), 043406.
Baer, R. Neuhauser, D., Many-body scattering formalism of quantum molecular conductance, Chemical Physics Letters, 2003, 374 (5-6), 459-463.
Bussiere, G. Reber, C. Neuhauser, D. Walter, D. A. Zink, J. I., Molecular properties obtained by analysis of electronic spectra containing interference dips. Comparisons of analytical equations and exact models based on coupled potential energy surfaces, Journal of Physical Chemistry A, 2003, 107 (9), 1258-1267.
Liu, C. Walter, D. Neuhauser, D. Baer, R., Molecular recognition and conductance in crown ethers, Journal of the American Chemical Society, 2003, 125 (46), 13936-13937.
Neuhauser, D. Baer, R. Kosloff, R., Quantum soliton dynamics in vibrational chains: Comparison of fully correlated, mean field, and classical dynamics, Journal of Chemical Physics, 2003, 118 (13), 5729-5735.
Anderson, S. M. Neuhauser, D. Baer, R., Trajectory-dependent cellularized frozen Gaussians, a new approach for semiclassical dynamics: Theory and application to He-naphtalene eigenvalues, Journal of Chemical Physics, 2003, 118 (20), 9103-9108.
R. Baer and D. Neuhauser, Anti-coherence based molecular electronics: XOR-gate response, Chem. Phys, 2002, 281 (2-3), 353.
Baer, R. Neuhauser, D., Phase coherent electronics: A molecular switch based on quantum interference, Journal of the American Chemical Society, 2002, 124 (16), 4200-4201.