D. Neuhauser

发表

Self-averaging stochastic Kohn-Sham density-functional theory.

R. Baer, D. Neuhauser, E. Rabani, 2013, Physical review letters.

Electrical or Photocontrol of the Rotary Motion of a Metallacarborane

J. Zink, R. Baer, D. Neuhauser, 2004, Science.

Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems.

R. Baer, D. Neuhauser, E. Rabani, 2012, Journal of Chemical Theory and Computation.

Density functional theory with correct long-range asymptotic behavior.

R. Baer, D. Neuhauser, 2004, Physical review letters.

Time-dependent Stochastic Bethe-Salpeter Approach

R. Baer, D. Neuhauser, E. Rabani, 2015, 1502.02784.

Multiexciton Generation in Seeded Nanorods.

R. Baer, D. Neuhauser, E. Rabani, 2014, The journal of physical chemistry letters.

Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory.

R. Baer, D. Neuhauser, E. Rabani, 2017, The Journal of chemical physics.

Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach.

R. Baer, D. Neuhauser, E. Rabani, 2014, Physical review letters.

The application of wave packets to reactive atom–diatom systems: A new approach

D. Neuhauser, M. Baer, 1989 .

Bound state eigenfunctions from wave packets: Time→energy resolution

D. Neuhauser, 1990 .

Reactive scattering with absorbing potentials in general coordinate systems

D. Neuhauser, 1992 .

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

Daniel Neuhauser, D. Neuhauser, M. Wall, 1995 .

Optimal control of curve‐crossing systems

Herschel Rabitz, Daniel Neuhauser, D. Neuhauser, 1992 .

Shot-noise limited single-molecule FRET histograms: comparison between theory and experiments.

Shimon Weiss, Xavier Michalet, Yevgeniy Kovchegov, 2006, The journal of physical chemistry. B.

Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory.

Tyler Y Takeshita, R. Baer, D. Neuhauser, 2017, Journal of chemical theory and computation.

Stochastic embedding DFT: Theory and application to p-nitroaniline in water.

R. Baer, D. Neuhauser, E. Rabani, 2019, The Journal of chemical physics.

Avoiding long propagation times in wave packet calculations on scattering with resonances: A hybrid approach involving the Lanczos method

D. Neuhauser, G. Kroes, 1996 .

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

D. Neuhauser, J. Feigon, T. Dieckmann, 1998 .

Molecular nanopolaritonics: cross manipulation of near-field plasmons and molecules. I. Theory and application to junction control.

D. Neuhauser, K. Lopata, 2007, The Journal of chemical physics.

SOFI for Plasmonics: Extracting Near-field Intensity in the Far-Field at High Density

D. Neuhauser, S. Weiss, R. Boutelle, 2017, 1710.10552.

Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems.

R. Baer, D. Neuhauser, E. Rabani, 2015, Physical review letters.

Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials.

R. Baer, D. Neuhauser, E. Rabani, 2018, The Journal of chemical physics.

Bethe Salpeter Equation Spectra for Very Large Systems

D. Neuhauser, J. Caram, Nadine Bradbury, 2022, 2205.06690.

Dynamical quantum-electrodynamics embedding: combining time-dependent density functional theory and the near-field method.

D. Neuhauser, Yi Gao, 2012, The Journal of chemical physics.

Bethe Salpeter Equation Spectra for Very Large Systems

D. Neuhauser, J. Caram, N. Bradbury, 2022, 2205.06690.

Nano-tribology Applications in Microprojector Technology

Nastassja A. Lewinski, D. Neuhauser, S. Martel, 2016 .

Gapped-filtering for efficient Chebyshev expansion of the density projection operator

D. Neuhauser, Minh Nguyen, 2022, 2206.01187.

Time-dependent (wavepacket) quantum approach to reactive scattering: Vibrationally resolved reaction probabilities for F+H2→HF+H

D. Neuhauser, D. Kouri, R. Judson, 1990 .

Atoms in very strong magnetic fields

D. Neuhauser, M. Miller, 1991 .

Electron transfer with TD-Split, a linear response time-dependent method

D. Neuhauser, R. Kennedy, M. Wall, 2011 .

Theoretical studies of molecular scale near-field electron dynamics.

R. Baer, D. Neuhauser, 2006, The Journal of chemical physics.

Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory

Alex J. Lee, R. Baer, D. Neuhauser, 2020, Physical Review B.

A TWO-GRID TIME-DEPENDENT FORMALISM FOR THE MAXWELL EQUATION

R. Baer, D. Neuhauser, 2003 .

Inelastic probabilities above the three-body breakup threshold via a projection operator formalism

D. Neuhauser, R. Judson, A. Perski, 1991 .

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Dominic A Sirianni, Jonathan M Waldrop, Andrew C. Simmonett, 2018, Journal of chemical theory and computation.

Gapped-filtering for efficient Chebyshev expansion of the density projection operator

D. Neuhauser, Minh Nguyen, 2022, 2206.01187.

Bethe-Salpeter equation spectra for very large systems.

Justin R. Caram, D. Neuhauser, J. Caram, 2022, The Journal of chemical physics.

Gapped-filtering for efficient Chebyshev expansion of the density projection operator

D. Neuhauser, Minh Nguyen, 2022, Chemical Physics Letters.

Critical comments on publications by S. Hoffmann and N. Vogt on historical novae/supernovae and their candidates

D. Neuhauser, R. Neuhauser, 2021, Astronomische Nachrichten.

Total integral reactive cross sections for F + H2 → HF + H: comparison of converged quantum, quasiclassical trajectory and experimental results

D. Neuhauser, D. Kouri, R. Judson, 1991 .

Understanding Local and Macroscopic Electron Mobilities in the Fullerene Network of Conjugated Polymer‐based Solar Cells: Time‐Resolved Microwave Conductivity and Theory

S. Tolbert, D. Neuhauser, Y. Rubin, 2014 .

The application of negative imaginary arrangement decoupling potentials to reactive scattering: Conversion of a reactive scattering problem into a bound-type problem

D. Neuhauser, M. Baer, 1992 .

Reactive scattering using a mixed quantum-classical paradigm

D. Neuhauser, R. Judson, 1991 .

The application of optical potentials for reactive scattering - A case study

D. Neuhauser, D. Kouri, M. Baer, 1990 .

Density functional theory with correct long-range asymptotic behavior.

R. Baer, D. Neuhauser, 2004, Physical review letters.

Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates

Justin R. Caram, D. Neuhauser, Jianshu Cao, 2021, Chemical Physics Reviews.

Curve crossing and negative refraction in simulations of near-field coupled metallic nanoparticle arrays.

R. Baer, D. Neuhauser, K. Lopata, 2007, The Journal of chemical physics.

Effects of bioconjugation on the structures and electronic spectra of CdSe: density functional theory study of CdSe-adenine complexes.

D. Neuhauser, Christopher Liu, Yonghoon Lee, 2010, The journal of physical chemistry. B.

Effects of symmetry breaking on the translation-rotation eigenstates of H2, HF, and H2O inside the fullerene C60.

D. Neuhauser, P. Felker, Z. Bačić, 2018, Faraday discussions.

Direct delocalization for calculating electron transfer in fullerenes

D. Neuhauser, Yi Gao, C. Arntsen, 2013 .

Geometry, chemical bonding, and electronic spectra of Si(n) and Si(n)-glycine (n = 3-5) complexes.

D. Neuhauser, Sung-Woo Park, Sungyul Lee, 2006, The journal of physical chemistry. A.

Application of generalized filter-diagonalization to extract instantaneous normal modes

D. Neuhauser, J. W. Pang, 1996 .

Path-selective lasing in nanostructures based on molecular control of localized surface plasmons.

D. Neuhauser, R. Vallée, A. Yamada, 2016, Nanoscale.

Anharmonic Vibrations via Filter Diagonalization of ab Initio Dynamics Trajectories

D. Neuhauser, A. Silva, and Emily A. Carter, 1998 .

A Guided Stochastic Energy-Domain Formulation of the Second Order Møller-Plesset Perturbation Theory.

R. Baer, D. Neuhauser, E. Rabani, 2013, The journal of physical chemistry letters.

Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems.

R. Baer, D. Neuhauser, E. Rabani, 2012, Journal of chemical theory and computation.

Intermolecular Hamiltonian for solute–solventn clusters and application to the (1|1) isomer of anthracene–He2

D. Neuhauser, P. Felker, 2003 .

Efficient calculation of molecular constants and transition intensities in weakly bound species from J=0 eigenstates: Benzene-Ar as test case

D. Neuhauser, P. Felker, Wousik Kim, 2001 .

Six-dimensional calculation of intermolecular states in molecule-large molecule complexes by filter diagonalization: Benzene–H2O

D. Neuhauser, P. Felker, M. Wall, 1999 .

Molecular scattering: Very‐short‐range imaginary potentials, absorbing‐potentials, and flux‐amplitude expressions

D. Neuhauser, 1995 .

Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60.

D. Neuhauser, P. Felker, Z. Bačić, 2017, Physical chemistry chemical physics : PCCP.

Conductivity and gating of silicon ringchains.

D. Neuhauser, D. Baugh, I. Ovchinnikov, 2005, The Journal of chemical physics.

Resonances from short time complex-scaled cross-correlation probability amplitudes by the Filter-Diagonalization Method

D. Neuhauser, H. Korsch, N. Moiseyev, 1997 .

Real-space orthogonal projector-augmented-wave method

D. Neuhauser, Wenfei Li, 2020 .

Real Space Norm-Conserving Projector-Augmented-Wave Method

D. Neuhauser, Wenfei Li, 2020, 2007.14141.

Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in Three Dimensions.

R. Baer, D. Neuhauser, E. Rabani, 2012, The journal of physical chemistry letters.

Orbit determination just from historical observations? Test case: The comet of AD 760 is identified as 1P/Halley

D. Neuhauser, M. Mugrauer, R. Neuhauser, 2021, Icarus.

Exploring Oxidation State-Dependent Selectivity in Polymerization of Cyclic Esters and Carbonates with Zinc(II) Complexes

D. Neuhauser, K. Meyer, V. Vlček, 2018, iScience.

Molecular recognition and conductance in crown ethers.

R. Baer, D. Neuhauser, Christopher Liu, 2003, Journal of the American Chemical Society.

DISSOCIATIVE CHEMISORPTION OF H2 ON CU(100) : A FOUR-DIMENSIONAL STUDY OF THE EFFECT OF PARALLEL TRANSLATIONAL MOTION ON THE REACTION DYNAMICS

D. Neuhauser, E. Baerends, G. Kroes, 1996 .

Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory within the Kubo-Greenwood formalism

R. Baer, D. Neuhauser, E. Rabani, 2019, Physical Review B.

Many-body scattering formalism of quantum molecular conductance

D. Neuhauser, 2003 .

Interpretation of unusual absorption bandwidths and resonance Raman intensities in excited state mixed valence.

J. Zink, D. Neuhauser, Jenny V Lockard, 2006, The journal of physical chemistry. A.

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO.

D. Neuhauser, K. Kowalski, N. Govind, 2011, Journal of chemical theory and computation.

Phase coherent electronics: a molecular switch based on quantum interference.

R. Baer, D. Neuhauser, 2002, Journal of the American Chemical Society.

Communication: Embedded fragment stochastic density functional theory.

Eran Rabani, Roi Baer, Daniel Neuhauser, 2014, The Journal of chemical physics.

Communication: dynamical embedding: correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region.

Daniel Neuhauser, D. Neuhauser, Yi Gao, 2013, The Journal of chemical physics.

PHOTODISSOCIATION OF CH2. VI. THREE-DIMENSIONAL QUANTUM DYNAMICS OF THE DISSOCIATION THROUGH THE COUPLED 2A AND 3A STATES

D. Neuhauser, G. Kroes, G. D. Billing, 1997 .

Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials

R. Baer, D. Neuhauser, 2000 .

PARADIGMS AND ALGORITHMS FOR CONTROLLING MOLECULAR MOTION

D. Neuhauser, H. Rabitz, 1993 .

Theoretical and experimental total state-selected and state-to-state cross sections. III, The (Ar+H2)+ system

D. Neuhauser, M. Baer, C. Ng, 1990 .

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

Daniel Neuhauser, D. Neuhauser, 1994 .

Time dependent three‐dimensional body frame quantal wave packet treatment of the H+H2 exchange reaction on the Liu–Siegbahn–Truhlar–Horowitz (LSTH) surface

D. Neuhauser, D. Kouri, R. Judson, 1989 .

Thermal Equilibration Controls H-Bonding and the Vertical Detachment Energy of Water Cluster Anions.

D. Neuhauser, B. Schwartz, V. Vlček, 2018, The journal of physical chemistry letters.

A new version of the reactive infinite-order sudden approximation: The incorporation of optical potentials

D. Neuhauser, M. Baer, C. Ng, 1990 .

The application of time-dependent wavepacket methods to reactive scattering

D. Neuhauser, D. Kouri, R. Judson, 1991 .

Finite bias conductance of an Anderson level: a source--Liouville Hartree-Fock study.

D. Neuhauser, I. Ovchinnikov, 2005, The Journal of chemical physics.

Dynamic kinetic energy potential for orbital-free density functional theory.

D. Neuhauser, G. Lu, Xu Zhang, 2011, The Journal of chemical physics.

A mathematical model of BCR-ABL autophosphorylation, signaling through the CRKL pathway, and Gleevec dynamics in chronic myeloid leukemia

Joseph J. DiStefano, Luonan Chen, Pep Charusanti, 2003 .

Range-separated stochastic resolution of identity: Formulation and application to second-order Green's function theory.

Tyler Y Takeshita, R. Baer, D. Neuhauser, 2020, The Journal of chemical physics.

Stochastic Resolution of Identity for Real-Time Second-Order Green's Function: Ionization Potential and Quasi-particle Spectrum.

Tyler Y Takeshita, R. Baer, D. Neuhauser, 2019, Journal of chemical theory and computation.

Stochastic resolution of identity second-order Matsubara Green's function theory.

Daniel G. A. Smith, Tyler Y Takeshita, R. Baer, 2019, The Journal of chemical physics.

Simple eigenvalue-self-consistent Δ ¯ G W 0 .

R. Baer, D. Neuhauser, E. Rabani, 2017, The Journal of chemical physics.

Stochastic GW Calculations for Molecules.

R. Baer, D. Neuhauser, E. Rabani, 2016, Journal of chemical theory and computation.

Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory.

R. Baer, D. Neuhauser, E. Rabani, 2015, The journal of physical chemistry. A.

On the stability of glycine-water clusters with excess electron: implications for photoelectron spectroscopy.

D. Neuhauser, Sungyul Lee, Doo-Sik Ahn, 2005, The Journal of chemical physics.

Bremsstrahlung in heavy ion collisions

D. Neuhauser, S. Koonin, 1987 .

Shifted-contour auxiliary-field Monte Carlo for molecular electronic structure

D. Neuhauser, E. Carter, N. Rom, 1998 .

Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem

R. Baer, D. Neuhauser, M. Head‐Gordon, 1998 .

Shifted-contour auxiliary-field Monte Carlo: circumventing the sign difficulty for electronic-structure calculations

D. Neuhauser, D. Charutz, N. Rom, 1997 .

Electronic structure via the auxiliary‐field Monte Carlo algorithm

D. Neuhauser, D. Charutz, 1995 .

Stochastic Self-Consistent Second-Order Green's Function Method for Correlation Energies of Large Electronic Systems.

Dominika Zgid, Roi Baer, Daniel Neuhauser, 2017, Journal of chemical theory and computation.

Photon interferometry for heavy ion collisions

D. Neuhauser, 1986 .

Ab initio study of the alternating current impedance of a molecular junction.

R. Baer, D. Neuhauser, T. Seideman, 2004, Journal of Chemical Physics.

A Hückel study of the effect of a molecular resonance cavity on the quantum conductance of an alkene wire

D. Neuhauser, R. Collepardo-Guevara, D. Walter, 2004 .

Anti-coherence based molecular electronics: XOR-gate response

D. Neuhauser, 2002 .

Graphene nanomeshes: Onset of conduction band gaps

D. Neuhauser, X. Duan, R. Thorpe, 2010 .

Quantum interference in polycyclic hydrocarbon molecular wires

D. Neuhauser, D. Walter, 2004 .

Scattering matrix elements by a time independent wave packet complex scaling formalism

D. Neuhauser, J. W. Pang, N. Rom, 1996 .

Ab Initio Electrical Conductance of a Molecular Wire

R. Baer, D. Neuhauser, 2003 .

Electron transfer beyond the static picture: a TDDFT∕TD-ZINDO study of a pentacene dimer.

D. Neuhauser, N. Govind, K. Lopata, 2012, The Journal of chemical physics.

Dynamics of primary charge separation in bacterial photosynthesis using the multilevel Redfield-Davies secular approach

D. Neuhauser, R. Sadygov, 2002 .

Real-time linear response for time-dependent density-functional theory.

R. Baer, D. Neuhauser, 2004, The Journal of chemical physics.

Stochastic density functional theory

Eran Rabani, Roi Baer, Daniel Neuhauser, 2018, WIREs Computational Molecular Science.

Quantum Drude friction for time-dependent density functional theory.

D. Neuhauser, K. Lopata, 2008, The Journal of chemical physics.

Efficient linear-response method circumventing the exchange-correlation kernel: theory for molecular conductance under finite bias.

Roi Baer, Daniel Neuhauser, R. Baer, 2005, The Journal of chemical physics.

Ionization and high-order harmonic generation in aligned benzene by a short intense circularly polarized laser pulse

R. Baer, D. Neuhauser, N. Moiseyev, 2003 .

Nonmonotonic band gap evolution in bent phosphorene nanosheets

R. Baer, D. Neuhauser, E. Rabani, 2019, Physical Review Materials.

Quasiparticle spectra from molecules to bulk with stochastic many-body methods

D. Neuhauser, E. Rabani, V. Vlček, 2017, 1708.03848.

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. Zink, D. Neuhauser, D. Walter, 2003 .

Analytical derivation of interference dips in molecular absorption spectra: molecular properties and relationships to Fano's antiresonance.

J. Zink, D. Neuhauser, T. Park, 2000, Physical review letters.

Energy window stochastic density functional theory.

R. Baer, D. Neuhauser, E. Rabani, 2019, The Journal of chemical physics.

Spintronics birefringence with an extended molecular loop-wire or spiral coupling.

D. Neuhauser, I. Ovchinnikov, 2005, The Journal of chemical physics.

Spin-birefringence in molecular currents: Tellurium and gold complexes

D. Neuhauser, A. Roy, J. Speyer, 2010 .

Nonlinear nanopolaritonics: finite-difference time-domain Maxwell-Schrödinger simulation of molecule-assisted plasmon transfer.

D. Neuhauser, K. Lopata, 2009, The Journal of chemical physics.

State-to-State Rates for the D + H2(v = 1, j = 1) → HD(v', j') + H Reaction: Predictions and Measurements

D. Neuhauser, D. Kouri, R. Judson, 1992, Science.

Quantum-Spillover-Enhanced Surface-Plasmonic Absorption at the Interface of Silver and High-Index Dielectrics.

D. Neuhauser, N. Fang, D. Jin, 2015, Physical review letters.

Near-field for electrodynamics at sub-wavelength scales: generalizing to an arbitrary number of dielectrics.

Shaohong L Li, D. Neuhauser, Yi Gao, 2012, The Journal of chemical physics.

A new accurate (time-independent) method for treating three-dimensional reactive collisions: The application of optical potentials and projection operators

D. Neuhauser, M. Baer, 1990 .

Stochastic time-dependent DFT with optimally tuned range-separated hybrids: Application to excitonic effects in large phosphorene sheets.

R. Baer, D. Neuhauser, V. Vlček, 2019, The Journal of chemical physics.

State‐to‐state reactive scattering amplitudes from single‐arrangement propagation with absorbing potentials

D. Neuhauser, 1990 .

Swift GW beyond 10,000 electrons using sparse stochastic compression

R. Baer, D. Neuhauser, E. Rabani, 2018, Physical Review B.

Linear-response time-dependent density functional theory with stochastic range-separated hybrids.

R. Baer, D. Neuhauser, E. Rabani, 2020, Journal of chemical theory and computation.

Near-field: a finite-difference time-dependent method for simulation of electrodynamics on small scales.

D. Neuhauser, K. Lopata, C. Arntsen, 2011, The Journal of chemical physics.

Stochastic Density Functional Theory at Finite Temperatures

R. Baer, D. Neuhauser, E. Rabani, 2018, 1801.02163.

Metropolis Evaluation of the Hartree-Fock Exchange Energy.

R. Baer, D. Neuhauser, Yael Cytter, 2014, Journal of chemical theory and computation.

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.

D. Neuhauser, S. Weiss, Christopher Liu, 2009, The Journal of chemical physics.

Optimal control of unimolecular reactions in the collisional regime

Herschel Rabitz, Daniel Neuhauser, D. Neuhauser, 1991 .

A new accurate (time-independent) method for treating reactive collisions: conversion of a scattering problem into a bound problem

D. Neuhauser, Y. Oreg, M. Baer, 1990 .

A new time-independent approach to the study of atom-diatom reactive collisions: Theory and application

D. Neuhauser, M. Baer, 1990 .

Wave-packet approach to treat low energy reactive systems: accurate probabilities for hydrogen atom + hydrogen

D. Neuhauser, M. Baer, 1989 .

Arrangement-channel approach to reactive systems: Generalizations with new insight

D. Neuhauser, M. Baer, 1988 .

A time‐dependent wave packet approach to atom–diatom reactive collision probabilities: Theory and application to the H+H2 (J=0) system

D. Neuhauser, D. Kouri, R. Judson, 1990 .

Time‐dependent reactive scattering in the presence of narrow resonances: Avoiding long propagation times

Daniel Neuhauser, D. Neuhauser, 1991 .

Circumventing the Heisenberg principle: A rigorous demonstration of filter‐diagonalization on a LiCN model

Daniel Neuhauser, D. Neuhauser, 1994 .

Far-Field Super-resolution Detection of Plasmonic Near-Fields.

Shimon Weiss, Daniel Neuhauser, D. Neuhauser, 2016, ACS nano.

Sensitivity of the F+H2 reaction probability to the potential surface

D. Neuhauser, H. Rabitz, A. Lazarides, 1993 .

Stochastic density functional theory: Real- and energy-space fragmentation for noise reduction.

R. Baer, D. Neuhauser, E. Rabani, 2021, The Journal of chemical physics.

Quantum mechanical calculation of inelastic scattering of an atom by a large anharmonic cluster: Application to He+Ar13

Daniel Neuhauser, D. Neuhauser, R. Gerber, 1998 .

Multiscale Maxwell-Schrodinger modeling: A split field finite-difference time-domain approach to molecular nanopolaritonics.

Daniel Neuhauser, D. Neuhauser, K. Lopata, 2009, The Journal of chemical physics.

Stochastically Realized Observables for Excitonic Molecular Aggregates.

Justin R. Caram, R. Baer, D. Neuhauser, 2020, The journal of physical chemistry. A.

A Liouville equation for systems which exchange particles with reservoirs: transport through a nanodevice.

D. Neuhauser, I. Ovchinnikov, 2004, The Journal of chemical physics.

Nonlinear signal mixing in a three-terminal molecular wire.

D. Neuhauser, Christopher Liu, I. Ovchinnikov, 2007, The Journal of chemical physics.

Optimized attenuated interaction: Enabling stochastic Bethe-Salpeter spectra for large systems.

Khaled E. Ibrahim, D. Neuhauser, N. Bradbury, 2023, The Journal of chemical physics.

Trajectory-dependent cellularized frozen Gaussians, a new approach for semiclassical dynamics: Theory and application to He–naphtalene eigenvalues

R. Baer, D. Neuhauser, S. M. Anderson, 2003, The Journal of Chemical Physics.

Two-dimensional filter-diagonalization: spectral inversion of 2D NMR time-correlation signals including degeneracies

D. Neuhauser, J. Feigon, T. Dieckmann, 1998 .

PERFORMANCE OF A TIME-INDEPENDENT SCATTERING WAVE PACKET TECHNIQUE USING REAL OPERATORS AND WAVE FUNCTIONS

D. Neuhauser, G. Kroes, 1996 .

Stochastic Vector Techniques in Ground-State Electronic Structure.

R. Baer, D. Neuhauser, E. Rabani, 2022, Annual review of physical chemistry.

Sublinear scaling for time-dependent stochastic density functional theory.

R. Baer, D. Neuhauser, E. Rabani, 2014, The Journal of chemical physics.

Size-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations.

Xu Zhang, Gang Lu, Daniel Neuhauser, 2014, The journal of physical chemistry letters.

A time-dependent semiempirical approach to determining excited states.

D. Neuhauser, M. Wall, Lizette A. Bartell, 2010, The Journal of chemical physics.

Effect of the second-derivative paraxial term in the scalar Maxwell's equation on amplitude losses and reflections in optical fibers

D. Neuhauser, N. Moiseyev, I. Vorobeichik, 1997 .

Nanopolaritonics with a continuum of molecules: simulations of molecular-induced selectivity in plasmonics transport through a continuous Y-shape.

D. Neuhauser, 2011, The Journal of chemical physics.

Probing the limits of optical cycling in a predissociative diatomic molecule

D. Neuhauser, T. Zelevinsky, D. Mitra, 2023, 2306.01184.

Calculation of light distribution in optical devices by a global solution of an inhomogeneous scalar wave equation

D. Neuhauser, M. Orenstein, N. Moiseyev, 1997 .

Stochastic self-consistent Green's function second-order perturbation theory (sGF2)

R. Baer, D. Neuhauser, D. Zgid, 2016, 1603.04141.

RESONANCE AFFECTED SCATTERING: COMPARISON OF TWO HYBRID METHODS INVOLVING FILTER DIAGONALIZATION AND THE LANCZOS METHOD

D. Neuhauser, G. Kroes, D. McCormack, 1998 .

A simple and accurate approximation for a coupled system-bath: locally propagating gaussians

J. Zink, D. Neuhauser, S. M. Anderson, 1998 .

Local propagating Gaussians: flexible vs. frozen widths

D. Neuhauser, T. Park, S. M. Anderson, 1999 .

Rabi‐oscillations‐induced multiharmonic emission in a Maxwell–Schrödinger study of a dense sample of molecules

D. Neuhauser, A. Gupta, 2001 .

Explaining the symmetry breaking observed in the endofullerenes H 2

D. Neuhauser, P. Felker, Z. Bačić, 2017 .

Communication: Monte Carlo calculation of the exchange energy.

Roi Baer, Daniel Neuhauser, R. Baer, 2012, The Journal of chemical physics.

Self-averaging stochastic Kohn-Sham density-functional theory.

R. Baer, D. Neuhauser, E. Rabani, 2013, Physical review letters.

First-principles spectra of Au nanoparticles: from quantum to classical absorption

R. Baer, D. Neuhauser, E. Rabani, 2018, Molecular Physics.

Tempering stochastic density functional theory.

R. Baer, D. Neuhauser, E. Rabani, 2021, The Journal of chemical physics.

Efficient Langevin dynamics for "noisy" forces.

R. Baer, D. Neuhauser, E. Rabani, 2020, The Journal of chemical physics.

Theory of highly efficient multiexciton generation in type-II nanorods

R. Baer, D. Neuhauser, E. Rabani, 2016, Nature Communications.

Modeling molecular effects on plasmon transport: silver nanoparticles with tartrazine.

D. Neuhauser, K. Lopata, C. Arntsen, 2011, The Journal of chemical physics.

Super-resolution Imaging of Plasmonic Near-Fields: Overcoming Emitter Mislocalizations

D. Neuhauser, S. Weiss, J. Hollingsworth, 2021, The journal of physical chemistry letters.

Tuning the range separation parameter in periodic systems

R. Baer, D. Neuhauser, E. Rabani, 2021, 2102.11041.

Avoiding long propagation times in wave packet calculations on scattering with resonances: A new algorithm involving filter diagonalization

D. Neuhauser, G. Kroes, M. Wall, 1997 .

A Mechanistic Study of Graphene Fluorination

D. Neuhauser, J. ·. Kim, Sungyul Lee, 2013 .

Avoiding self-repulsion in density functional description of biased molecular junctions

R. Baer, D. Neuhauser, Ester Livshits, 2006 .

Quantum soliton dynamics in vibrational chains: Comparison of fully correlated, mean field, and classical dynamics

R. Baer, D. Neuhauser, R. Kosloff, 2003 .

SHIFTED CONTOUR AUXILIARY FIELD MONTE CARLO

R. Baer, D. Neuhauser, C. Weizmann, 2001 .

Stochastic density functional theory

R. Baer, D. Neuhauser, E. Rabani, 2018, WIREs Computational Molecular Science.

Saturation Layer

D. Neuhauser, E. Rabani, M. Fabian, 2018 .

Properties of phase-coherent energy shuttling on the nanoscale.

R. Baer, D. Neuhauser, K. Lopata, 2007, The Journal of chemical physics.

Nanodentures and Mechanical Electrodynamics: Three-Dimensional Relative Orientation of Plasmonic Nanoarches from Absorption Spectra

D. Neuhauser, Yi Gao, C. Arntsen, 2013 .

Far-Field Super-resolution Detection of Plasmonic Near-Fields.

D. Neuhauser, S. Weiss, R. Boutelle, 2016, ACS nano.

Probing the limits of optical cycling in a predissociative diatomic molecule

D. Neuhauser, T. Zelevinsky, D. Mitra, 2023, Physical Review Research.

Structures and electronic spectra of CdSe-Cys complexes: density functional theory study of a simple peptide-coated nanocluster.

D. Neuhauser, Christopher Liu, Sungyul Lee, 2009, The journal of physical chemistry. B.

Thermal Equilibration Controls H-Bonding and the Vertical Detachment Energy of Water Cluster Anions.

D. Neuhauser, B. Schwartz, V. Vlček, 2018, The journal of physical chemistry letters.

Photoabsorption probability for a system governed by a time-dependent Hamiltonian through the (t,t') formalism

D. Neuhauser, N. Moiseyev, J. W. Pang, 1997 .

Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in Three Dimensions.

R. Baer, D. Neuhauser, E. Rabani, 2012, The journal of physical chemistry letters.

Hydrodynamic tensor density functional theory with correct susceptibility.

D. Neuhauser, I. Ovchinnikov, Lizette A. Bartell, 2007, The Journal of chemical physics.

Control of harmonic generation by initial-state preparation

D. Neuhauser, A. Gupta, 1998 .

Quantum-Spillover-Enhanced Surface-Plasmonic Absorption at the Interface of Silver and High-Index Dielectrics.

D. Neuhauser, N. Fang, D. Jin, 2015, Physical review letters.

Teaching lasers to control molecules in the presence of laboratory field uncertainty and measurement imprecision

Herschel Rabitz, Daniel Neuhauser, D. Neuhauser, 1993 .

The e ect of the second derivative paraxial term in the scalar Maxwell ` s equation onamplitude losses and re ections in optical

D. Neuhauser, N. Moiseyev, bersIlya Vorobeichik, 1997 .

Uniaxial crystal interferometer: principles and forecasted applications to imaging astrometry.

D. Neuhauser, G. Sirat, K. Wilner, 2005, Optics express.