California NanoSystems Institute

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), -.

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), -.

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), -.

Ovchinnikov, I. V. Bartell, L. A. Neuhauser, D. , Hydrodynamic tensor density functional theory with correct susceptibility, Journal of Chemical Physics, 2007, 126 (13), -.

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), -.

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), -.

Baer, R. Lopata, K. Neuhauser, D. , Properties of phase-coherent energy shuttling on the nanoscale, Journal of Chemical Physics, 2007, 126 (1), -.

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.

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 DFT, J. Chemical Physics, 2006, 124, 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.

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.

Speyer, J. L. Ovchinnikov, I. V. Neuhauser, D. Baugh, D. , Conductivity and gating of silicon ringchains, Journal of Chemical Physics, 2005, 123 (12), -.

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.

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.

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.

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. , 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.

Felker, P. M. Neuhauser, D. , Intermolecular Hamiltonian for solute-solventn clusters and application to the (1 vertical bar 1) isomer of anthracene-He-2, Journal of Chemical Physics, 2003, 119 (11), 5558-5569.

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.

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.

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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Sadygov, R. G. Neuhauser, D. , Dynamics of primary charge separation in bacterial photosynthesis using the multilevel Redfield-Davies secular approach, International Journal of Quantum Chemistry, 2002, 87 (4), 254-263.

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.

Felker, P. M. Neuhauser, D. Kim, W. , Efficient calculation of molecular constants and transition intensities in weakly bound species from J=0 eigenstates: Benzene-Ar as test case, Journal of Chemical Physics, 2001, 114 (3), 1233-1241.

Gupta, A. K. Neuhauser, D. , Rabi-oscillations-induced multiharmonic emission in a Maxwell-Schrodinger study of a dense sample of molecules, International Journal of Quantum Chemistry, 2001, 81 (4), 260-267.

Baer, R. Neuhauser, D. , Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials, Journal of Chemical Physics, 2000, 112 (4), 1679-1684.