Daniel Neuhauser - Publications

Affiliations: 
Chemistry University of California, Los Angeles, Los Angeles, CA 
Area:
Physical, Theory, Theoretical Chemistry

128 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Bradbury NC, Chuang C, Deshmukh AP, Rabani E, Baer R, Caram JR, Neuhauser D. Stochastically Realized Observables for Excitonic Molecular Aggregates. The Journal of Physical Chemistry. A. PMID 33251807 DOI: 10.1021/acs.jpca.0c07953  1
2020 Dou W, Chen M, Takeshita TY, Baer R, Neuhauser D, Rabani E. Range-separated stochastic resolution of identity: Formulation and application to second-order Green's function theory. The Journal of Chemical Physics. 153: 074113. PMID 32828086 DOI: 10.1063/5.0015177  1
2020 Arnon E, Rabani E, Neuhauser D, Baer R. Efficient Langevin dynamics for "noisy" forces. The Journal of Chemical Physics. 152: 161103. PMID 32357762 DOI: 10.1063/5.0004954  1
2020 Zhang X, Lu G, Baer R, Rabani E, Neuhauser D. Linear-response time-dependent density functional theory with stochastic range-separated hybrids. Journal of Chemical Theory and Computation. PMID 31899638 DOI: 10.1021/acs.jctc.9b01121  1
2019 Li W, Chen M, Rabani E, Baer R, Neuhauser D. Stochastic embedding DFT: Theory and application to p-nitroaniline in water. The Journal of Chemical Physics. 151: 174115. PMID 31703523 DOI: 10.1063/1.5110226  1
2019 Dou W, Takeshita TY, Chen M, Baer R, Neuhauser D, Rabani E. Stochastic Resolution of Identity for Real-Time Second-Order Green's Function: Ionization Potential and Quasi-particle Spectrum. Journal of Chemical Theory and Computation. PMID 31652067 DOI: 10.1021/acs.jctc.9b00918  1
2019 Chen M, Baer R, Neuhauser D, Rabani E. Energy window stochastic density functional theory. The Journal of Chemical Physics. 151: 114116. PMID 31542024 DOI: 10.1063/1.5114984  1
2019 Takeshita TY, Dou W, Smith DGA, de Jong WA, Baer R, Neuhauser D, Rabani E. Stochastic resolution of identity second-order Matsubara Green's function theory. The Journal of Chemical Physics. 151: 044114. PMID 31370516 DOI: 10.1063/1.5108840  1
2019 Vlček V, Baer R, Neuhauser D. Stochastic time-dependent DFT with optimally tuned range-separated hybrids: Application to excitonic effects in large phosphorene sheets. The Journal of Chemical Physics. 150: 184118. PMID 31091914 DOI: 10.1063/1.5093707  1
2019 Chen M, Baer R, Neuhauser D, Rabani E. Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials. The Journal of Chemical Physics. 150: 034106. PMID 30660162 DOI: 10.1063/1.5064472  1
2018 Vlček V, Baer R, Rabani E, Neuhauser D. Simple eigenvalue-self-consistent . The Journal of Chemical Physics. 149: 174107. PMID 30409020 DOI: 10.1063/1.5042785  1
2018 Abubekerov M, Vlček V, Wei J, Miehlich ME, Quan SM, Meyer K, Neuhauser D, Diaconescu PL. Exploring Oxidation State-Dependent Selectivity in Polymerization of Cyclic Esters and Carbonates with Zinc(II) Complexes. Iscience. 7: 120-131. PMID 30267674 DOI: 10.1016/j.isci.2018.08.020  0.88
2018 Bačić Z, Vlček V, Neuhauser D, Felker PM. Effects of symmetry breaking on the translation-rotation eigenstates of H, HF, and HO inside the fullerene C. Faraday Discussions. PMID 30226507 DOI: 10.1039/c8fd00082d  0.88
2018 Zho CC, Vlček V, Neuhauser D, Schwartz BJ. Thermal Equilibration Controls H-Bonding and the Vertical Detachment Energy of Water Cluster Anions. The Journal of Physical Chemistry Letters. 5173-5178. PMID 30129761 DOI: 10.1021/acs.jpclett.8b02152  0.88
2018 Smith DGA, Burns LA, Sirianni DA, Nascimento DR, Kumar A, James AM, Schriber JB, Zhang T, Zhang B, Abbott AS, Berquist EJ, Lechner MH, Cunha LA, Heide AG, Waldrop JM, ... ... Neuhauser D, et al. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Journal of Chemical Theory and Computation. PMID 29771539 DOI: 10.1021/acs.jctc.8b00286  0.36
2017 Arnon E, Rabani E, Neuhauser D, Baer R. Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory. The Journal of Chemical Physics. 146: 224111. PMID 29166067 DOI: 10.1063/1.4984931  1
2017 Felker PM, Vlček V, Hietanen I, FitzGerald S, Neuhauser D, Bačić Z. Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60. Physical Chemistry Chemical Physics : Pccp. PMID 29148552 DOI: 10.1039/c7cp06062a  0.88
2017 Neuhauser D, Baer R, Zgid D. Stochastic self-consistent second-order Green's function method for correlation energies of large electronic systems. Journal of Chemical Theory and Computation. PMID 28961398 DOI: 10.1021/acs.jctc.7b00792  1
2017 Takeshita TY, de Jong WA, Neuhauser D, Baer R, Rabani E. Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. PMID 28914534 DOI: 10.1021/acs.jctc.7b00343  1
2017 Vlcek V, Rabani E, Neuhauser D, Baer R. Stochastic GW calculations for molecules. Journal of Chemical Theory and Computation. PMID 28876912 DOI: 10.1021/acs.jctc.7b00770  1
2016 Eshet H, Baer R, Neuhauser D, Rabani E. Theory of highly efficient multiexciton generation in type-II nanorods. Nature Communications. 7: 13178. PMID 27725668 DOI: 10.1038/ncomms13178  1
2016 Boutelle RC, Neuhauser D, Weiss S. Far-Field Superresolution Detection of Plasmonic Near-Fields. Acs Nano. PMID 27501216 DOI: 10.1021/acsnano.6b03873  0.4
2016 Vlček V, Eisenberg HR, Steinle-Neumann G, Neuhauser D, Rabani E, Baer R. Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems. Physical Review Letters. 116: 186401. PMID 27203334 DOI: 10.1103/PhysRevLett.116.186401  1
2015 Neuhauser D, Rabani E, Cytter Y, Baer R. Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory. The Journal of Physical Chemistry. A. PMID 26651840 DOI: 10.1021/acs.jpca.5b10573  1
2015 Jin D, Hu Q, Neuhauser D, von Cube F, Yang Y, Sachan R, Luk TS, Bell DC, Fang NX. Quantum-Spillover-Enhanced Surface-Plasmonic Absorption at the Interface of Silver and High-Index Dielectrics. Physical Review Letters. 115: 193901. PMID 26588382 DOI: 10.1103/PhysRevLett.115.193901  1
2015 Gao Y, Neuhauser D, Baer R, Rabani E. Sublinear scaling for time-dependent stochastic density functional theory. The Journal of Chemical Physics. 142: 034106. PMID 25612688 DOI: 10.1063/1.4905568  1
2015 Rabani E, Baer R, Neuhauser D. Time-dependent stochastic Bethe-Salpeter approach Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.235302  1
2014 Cytter Y, Neuhauser D, Baer R. Metropolis Evaluation of the Hartree-Fock Exchange Energy. Journal of Chemical Theory and Computation. 10: 4317-23. PMID 26588128 DOI: 10.1021/ct500450w  1
2014 Eshet H, Baer R, Neuhauser D, Rabani E. Multiexciton Generation in Seeded Nanorods. The Journal of Physical Chemistry Letters. 5: 2580-5. PMID 26277946 DOI: 10.1021/jz5010279  1
2014 Ge Q, Gao Y, Baer R, Rabani E, Neuhauser D. A Guided Stochastic Energy-Domain Formulation of the Second Order Møller-Plesset Perturbation Theory. The Journal of Physical Chemistry Letters. 5: 185-9. PMID 26276200 DOI: 10.1021/jz402206m  1
2014 Xiang H, Zhang X, Neuhauser D, Lu G. Size-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations. The Journal of Physical Chemistry Letters. 5: 1163-9. PMID 26274465 DOI: 10.1021/jz500216t  1
2014 Neuhauser D, Gao Y, Arntsen C, Karshenas C, Rabani E, Baer R. Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach. Physical Review Letters. 113: 076402. PMID 25170715 DOI: 10.1103/PhysRevLett.113.076402  1
2014 Neuhauser D, Baer R, Rabani E. Communication: Embedded fragment stochastic density functional theory. The Journal of Chemical Physics. 141: 041102. PMID 25084868 DOI: 10.1063/1.4890651  1
2014 Aguirre JC, Arntsen C, Hernandez S, Huber R, Nardes AM, Halim M, Kilbride D, Rubin Y, Tolbert SH, Kopidakis N, Schwartz BJ, Neuhauser D. Understanding local and macroscopic electron mobilities in the fullerene network of conjugated polymer-based solar cells: Time-resolved microwave conductivity and theory Advanced Functional Materials. 24: 784-792. DOI: 10.1002/adfm.201301757  1
2013 Neuhauser D, Rabani E, Baer R. Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems. Journal of Chemical Theory and Computation. 9: 24-7. PMID 26589007 DOI: 10.1021/ct300946j  1
2013 Neuhauser D, Rabani E, Baer R. Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in Three Dimensions. The Journal of Physical Chemistry Letters. 4: 1172-6. PMID 26282038 DOI: 10.1021/jz3021606  1
2013 Baer R, Neuhauser D, Rabani E. Self-averaging stochastic Kohn-Sham density-functional theory. Physical Review Letters. 111: 106402. PMID 25166686 DOI: 10.1103/PhysRevLett.111.106402  1
2013 Gao Y, Neuhauser D. Communication: dynamical embedding: correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region. The Journal of Chemical Physics. 138: 181105. PMID 23676021 DOI: 10.1063/1.4804544  1
2013 Boutelle RC, Gao Y, Arntsen C, Neuhauser D. Nanodentures and mechanical electrodynamics: Three-dimensional relative orientation of plasmonic nanoarches from absorption spectra Journal of Physical Chemistry C. 117: 9381-9385. DOI: 10.1021/jp312386h  1
2013 Lee SS, Jang SW, Park K, Jang EC, Kim JY, Neuhauser D, Lee S. A mechanistic study of graphene fluorination Journal of Physical Chemistry C. 117: 5407-5415. DOI: 10.1021/jp310826d  1
2013 Arntsen C, Reslan R, Hernandez S, Gao Y, Neuhauser D. Direct delocalization for calculating electron transfer in fullerenes International Journal of Quantum Chemistry. 113: 1885-1889. DOI: 10.1002/qua.24409  1
2012 Reslan R, Lopata K, Arntsen C, Govind N, Neuhauser D. Electron transfer beyond the static picture: a TDDFT∕TD-ZINDO study of a pentacene dimer. The Journal of Chemical Physics. 137: 22A502. PMID 23249039 DOI: 10.1063/1.4729047  1
2012 Gao Y, Neuhauser D. Dynamical quantum-electrodynamics embedding: combining time-dependent density functional theory and the near-field method. The Journal of Chemical Physics. 137: 074113. PMID 22920109 DOI: 10.1063/1.4745847  1
2012 Baer R, Neuhauser D. Communication: Monte Carlo calculation of the exchange energy. The Journal of Chemical Physics. 137: 051103. PMID 22894325 DOI: 10.1063/1.4743959  1
2012 Li S, Gao Y, Neuhauser D. Near-field for electrodynamics at sub-wavelength scales: generalizing to an arbitrary number of dielectrics. The Journal of Chemical Physics. 136: 234104. PMID 22779578 DOI: 10.1063/1.4726076  1
2011 Lopata K, Reslan R, Kowalska M, Neuhauser D, Govind N, Kowalski K. Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO. Journal of Chemical Theory and Computation. 7: 3686-93. PMID 26598263 DOI: 10.1021/ct2005165  1
2011 Neuhauser D. Nanopolaritonics with a continuum of molecules: simulations of molecular-induced selectivity in plasmonics transport through a continuous Y-shape. The Journal of Chemical Physics. 135: 204305. PMID 22128933 DOI: 10.1063/1.3663279  1
2011 Coomar A, Arntsen C, Lopata KA, Pistinner S, Neuhauser D. Near-field: a finite-difference time-dependent method for simulation of electrodynamics on small scales. The Journal of Chemical Physics. 135: 084121. PMID 21895173 DOI: 10.1063/1.3626549  1
2011 Neuhauser D, Pistinner S, Coomar A, Zhang X, Lu G. Dynamic kinetic energy potential for orbital-free density functional theory. The Journal of Chemical Physics. 134: 144101. PMID 21495736 DOI: 10.1063/1.3574347  1
2011 Arntsen C, Lopata K, Wall MR, Bartell L, Neuhauser D. Modeling molecular effects on plasmon transport: silver nanoparticles with tartrazine. The Journal of Chemical Physics. 134: 084101. PMID 21361521 DOI: 10.1063/1.3541820  1
2011 Bartell LA, Reslan R, Wall MR, Kennedy RD, Neuhauser D. Electron transfer with TD-Split, a linear response time-dependent method Chemical Physics. 391: 62-68. DOI: 10.1016/j.chemphys.2011.04.010  1
2010 Liu C, Babigumira J, Chiunda A, Katamba A, Litvak I, Miller L, Namagembe I, Sekandi J, Seicean A, Seicean S, Neuhauser D. Finding the best examples of healthcare quality improvement in Sub-Saharan Africa. Quality & Safety in Health Care. 19: 416-9. PMID 20977994 DOI: 10.1136/qshc.2008.028548  0.4
2010 Bartell LA, Wall MR, Neuhauser D. A time-dependent semiempirical approach to determining excited states. The Journal of Chemical Physics. 132: 234106. PMID 20572688 DOI: 10.1063/1.3453683  1
2010 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. The Journal of Physical Chemistry. B. 114: 471-9. PMID 20000823 DOI: 10.1021/jp907725f  1
2010 Lopata K, Thorpe R, Pistinner S, Duan X, Neuhauser D. Graphene nanomeshes: Onset of conduction band gaps Chemical Physics Letters. 498: 334-337. DOI: 10.1016/j.cplett.2010.08.086  1
2010 Roy AK, Speyer JL, Bartell L, Neuhauser D. Spin-birefringence in molecular currents: Tellurium and gold complexes Chemical Physics Letters. 484: 104-109. DOI: 10.1016/j.cplett.2009.12.001  1
2009 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. The Journal of Chemical Physics. 131: 174705. PMID 19895033 DOI: 10.1063/1.3251774  1
2009 Lopata K, Neuhauser D. Nonlinear nanopolaritonics: finite-difference time-domain Maxwell-Schrödinger simulation of molecule-assisted plasmon transfer. The Journal of Chemical Physics. 131: 014701. PMID 19586111 DOI: 10.1063/1.3167407  1
2009 Lopata K, Neuhauser D. Multiscale Maxwell-Schrodinger modeling: A split field finite-difference time-domain approach to molecular nanopolaritonics. The Journal of Chemical Physics. 130: 104707. PMID 19292549 DOI: 10.1063/1.3082245  1
2009 Chung SY, Lee S, Liu C, Neuhauser D. Structures and electronic spectra of CdSe-Cys complexes: density functional theory study of a simple peptide-coated nanocluster. The Journal of Physical Chemistry. B. 113: 292-301. PMID 19049305 DOI: 10.1021/jp8062299  1
2008 Neuhauser D, Lopata K. Quantum Drude friction for time-dependent density functional theory. The Journal of Chemical Physics. 129: 134106. PMID 19045077 DOI: 10.1063/1.2985650  1
2007 Neuhauser D, Lopata K. Molecular nanopolaritonics: cross manipulation of near-field plasmons and molecules. I. Theory and application to junction control. The Journal of Chemical Physics. 127: 154715. PMID 17949199 DOI: 10.1063/1.2790436  1
2007 Lopata K, Neuhauser D, Baer R. Curve crossing and negative refraction in simulations of near-field coupled metallic nanoparticle arrays. The Journal of Chemical Physics. 127: 154714. PMID 17949198 DOI: 10.1063/1.2796162  1
2007 Ovchinnikov IV, Bartell LA, Neuhauser D. Hydrodynamic tensor density functional theory with correct susceptibility. The Journal of Chemical Physics. 126: 134101. PMID 17430010 DOI: 10.1063/1.2716667  1
2007 Liu C, Speyer J, Ovchinnikov IV, Neuhauser D. Nonlinear signal mixing in a three-terminal molecular wire. The Journal of Chemical Physics. 126: 024705. PMID 17228964 DOI: 10.1063/1.2423023  1
2007 Baer R, Lopata K, Neuhauser D. Properties of phase-coherent energy shuttling on the nanoscale. The Journal of Chemical Physics. 126: 014705. PMID 17212509 DOI: 10.1063/1.2390697  1
2006 Nir E, Michalet X, Hamadani KM, Laurence TA, Neuhauser D, Kovchegov Y, Weiss S. Shot-noise limited single-molecule FRET histograms: comparison between theory and experiments. The Journal of Physical Chemistry. B. 110: 22103-24. PMID 17078646 DOI: 10.1021/jp063483n  1
2006 Baer R, Neuhauser D. Theoretical studies of molecular scale near-field electron dynamics. The Journal of Chemical Physics. 125: 074709. PMID 16942366 DOI: 10.1063/1.2335841  1
2006 Park S, Lee S, Neuhauser D. Geometry, chemical bonding, and electronic spectra of Si(n) and Si(n)-glycine (n = 3-5) complexes. The Journal of Physical Chemistry. A. 110: 7173-7. PMID 16737268 DOI: 10.1021/jp061144o  1
2006 Ovchinnikov IV, Neuhauser D. Orbital-free tensor density functional theory. The Journal of Chemical Physics. 124: 024105. PMID 16422569 DOI: 10.1063/1.2148953  1
2006 Ovchinnikov IV, Neuhauser D. 1D composite fermions: Bogoliubov-like mode in the Tonks-Girardeau gas Europhysics Letters. 74: 785-791. DOI: 10.1209/epl/i2006-10034-8  1
2006 Lockard JV, Valverde G, Neuhauser D, Zink JI, Luo Y, Weaver MN, Nelsen SF. Interpretation of unusual absorption bandwidths and resonance Raman intensities in excited state mixed valence Journal of Physical Chemistry A. 110: 57-66. DOI: 10.1021/jp055880o  1
2006 Baer R, Livshits E, Neuhauser D. Avoiding self-repulsion in density functional description of biased molecular junctions Chemical Physics. 329: 266-275. DOI: 10.1016/j.chemphys.2006.06.041  1
2005 Sirat G, Wilner K, Neuhauser D. Uniaxial crystal interferometer: principles and forecasted applications to imaging astrometry. Optics Express. 13: 6310-22. PMID 19498644 DOI: 10.1364/OPEX.13.006310  1
2005 Speyer JL, Ovchinnikov IV, Neuhauser D, Baugh D. Conductivity and gating of silicon ringchains. The Journal of Chemical Physics. 123: 124704. PMID 16392508 DOI: 10.1063/1.2042454  1
2005 Ovchinnikov IV, Neuhauser D. Spintronics birefringence with an extended molecular loop-wire or spiral coupling. The Journal of Chemical Physics. 123: 204714. PMID 16351300 DOI: 10.1063/1.2126664  1
2005 Neuhauser D, Baer R. Efficient linear-response method circumventing the exchange-correlation kernel: theory for molecular conductance under finite bias. The Journal of Chemical Physics. 123: 204105. PMID 16351238 DOI: 10.1063/1.2121607  1
2005 Ahn DS, Kang AR, Lee S, Kim B, Kyu Kim S, Neuhauser D. On the stability of glycine-water clusters with excess electron: implications for photoelectron spectroscopy. The Journal of Chemical Physics. 122: 84310. PMID 15836042 DOI: 10.1063/1.1850893  1
2005 Baer R, Neuhauser D. Density functional theory with correct long-range asymptotic behavior. Physical Review Letters. 94: 043002. PMID 15783554 DOI: 10.1103/PhysRevLett.94.043002  1
2005 Ovchinnikov IV, Neuhauser D. Finite bias conductance of an Anderson level: a source--Liouville Hartree-Fock study. The Journal of Chemical Physics. 122: 54106. PMID 15740309 DOI: 10.1063/1.1835261  1
2005 Ovchinnikov IV, Neuhauser D. A Liouville equation for systems which exchange particles with reservoirs: transport through a nanodevice. The Journal of Chemical Physics. 122: 024707. PMID 15638614 DOI: 10.1063/1.1828037  1
2004 Baer R, Neuhauser D. Real-time linear response for time-dependent density-functional theory. The Journal of Chemical Physics. 121: 9803-7. PMID 15549853 DOI: 10.1063/1.1808412  1
2004 Baer R, Seideman T, Ilani S, Neuhauser D. Ab initio study of the alternating current impedance of a molecular junction. The Journal of Chemical Physics. 120: 3387-96. PMID 15268494 DOI: 10.1063/1.1640611  1
2004 Hawthorne MF, Zink JI, Skelton JM, Bayer MJ, Liu C, Livshits E, Baer R, Neuhauser D. Electrical or photocontrol of the rotary motion of a metallacarborane. Science (New York, N.Y.). 303: 1849-51. PMID 15031500 DOI: 10.1126/science.1093846  1
2004 Baer R, Neuhauser D, Weiss S. Enhanced Absorption Induced by a Metallic Nanoshell Nano Letters. 4: 85-88. DOI: 10.1021/nl034902k  1
2004 Collepardo-Guevara R, Walter D, Neuhauser D, Baer R. A Hückel study of the effect of a molecular resonance cavity on the quantum conductance of an alkene wire Chemical Physics Letters. 393: 367-371. DOI: 10.1016/j.cplett.2004.06.042  1
2004 Walter D, Neuhauser D, Baer R. Quantum interference in polycyclic hydrocarbon molecular wires Chemical Physics. 299: 139-145. DOI: 10.1016/j.chemphys.2003.12.015  1
2004 Charusanti P, Hu X, Chen L, Neuhauser D, DiStefano JJ. 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. 4: 99-114.  1
2003 Liu C, Walter D, Neuhauser D, Baer R. Molecular recognition and conductance in crown ethers. Journal of the American Chemical Society. 125: 13936-7. PMID 14611211 DOI: 10.1021/ja029085p  1
2003 Felker PM, Neuhauser D. Intermolecular Hamiltonian for solute-solventn clusters and application to the (1|1) isomer of anthracene-He2 Journal of Chemical Physics. 119: 5558-5569. DOI: 10.1063/1.1599831  1
2003 Anderson SM, 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. 118: 9103-9108. DOI: 10.1063/1.1568071  1
2003 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. 118: 5729-5735. DOI: 10.1063/1.1555797  1
2003 Lüchow A, Neuhauser D, Ka J, Baer R, Chen J, Mandelshtam VA. Computing energy levels by inversion of imaginary-time cross-correlation functions Journal of Physical Chemistry A. 107: 7175-7180. DOI: 10.1021/jp034381p  1
2003 Bussière G, Reber C, Neuhauser D, Walter DA, Zink JI. 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. 107: 1258-1267. DOI: 10.1021/jp0218490  1
2003 Baer R, Neuhauser D. Many-body scattering formalism of quantum molecular conductance Chemical Physics Letters. 374: 459-463. DOI: 10.1016/S0009-2614(03)00709-7  1
2003 Baer R, Neuhauser D. Ab initio electrical conductance of a molecular wire International Journal of Quantum Chemistry. 91: 524-532. DOI: 10.1002/qua.10449  1
2003 Baer R, Neuhauser D, Ždánská PR, Moiseyev N. Ionization and high-order harmonic generation in aligned benzene by a short intense circularly polarized laser pulse Physical Review a - Atomic, Molecular, and Optical Physics. 68: 043406/1-043406/8.  1
2002 Baer R, Neuhauser D. Phase coherent electronics: a molecular switch based on quantum interference. Journal of the American Chemical Society. 124: 4200-1. PMID 11960435 DOI: 10.1021/ja016605s  1
2002 Baer R, Neuhauser D. Anti-coherence based molecular electronics: XOR-gate response Chemical Physics. 281: 353-362. DOI: 10.1016/S0301-0104(02)00570-0  1
2002 Sadygov RG, Neuhauser D. Dynamics of primary charge separation in bacterial photosynthesis using the multilevel Redfield-Davies secular approach International Journal of Quantum Chemistry. 87: 254-263. DOI: 10.1002/qua.10033  1
2001 Felker PM, 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. 114: 1233-1241. DOI: 10.1063/1.1331617  1
2001 Gupta AK, Neuhauser D. Rabi-oscillations-induced multiharmonic emission in a Maxwell-Schrodinger study of a dense sample of molecules International Journal of Quantum Chemistry. 81: 260-267. DOI: 10.1002/1097-461X(2001)81:4<260::AID-QUA3>3.0.CO;2-M  1
2000 Neuhauser D, Park TJ, Zink JI. Analytical derivation of interference dips in molecular absorption spectra: molecular properties and relationships to Fano's antiresonance. Physical Review Letters. 85: 5304-7. PMID 11135982 DOI: 10.1103/PhysRevLett.85.5304  1
2000 Baer R, Neuhauser D. Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials Journal of Chemical Physics. 112: 1679-1684.  1
1999 Anderson SM, Park TJ, Neuhauser D. Local propagating Gaussians: Flexible vs. frozen widths Physical Chemistry Chemical Physics. 1: 1343-1349. DOI: 10.1039/a808989b  1
1998 Rom N, Fattal E, Gupta AK, Carter EA, Neuhauser D. Shifted-contour auxiliary-field Monte Carlo for molecular electronic structure Journal of Chemical Physics. 109: 8241-8248. DOI: 10.1063/1.477486  1
1998 Baer R, Head-Gordon M, Neuhauser D. Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem Journal of Chemical Physics. 109: 6219-6226. DOI: 10.1063/1.477300  1
1998 McCormack DA, Kroes GJ, Neuhauser D. Resonance affected scattering: Comparison of two hybrid methods involving filter diagonalization and the Lanczos method Journal of Chemical Physics. 109: 5177-5186. DOI: 10.1063/1.477134  1
1998 Da Silva AJR, Pang JW, Carter EA, Neuhauser D. Anharmonic vibrations via filter diagonalization of ab initio dynamics trajectories Journal of Physical Chemistry A. 102: 881-885. DOI: 10.1021/jp9727198  1
1998 Gupta AK, Neuhauser D. Control of harmonic generation by initial-state preparation Chemical Physics Letters. 290: 543-548.  1
1998 Wall MR, Dieckmann T, Feigon J, Neuhauser D. Two-dimensional filter-diagonalization: Spectral inversion of 2D NMR time-correlation signals including degeneracies Chemical Physics Letters. 291: 465-470.  1
1998 Anderson SM, Zink JI, Neuhauser D. A simple and accurate approximation for a coupled system-bath: Locally propagating gaussians Chemical Physics Letters. 291: 387-392.  1
1998 Pang JW, Dieckmann T, Feigon J, Neuhauser D. 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 Journal of Chemical Physics. 108: 8360-8368.  1
1998 Rom AY, Neuhauser D, Gerber RB. Quantum mechanical calculation of inelastic scattering of an atom by a large anharmonic cluster: Application to He+Ar13 Journal of Chemical Physics. 108: 6084-6092.  1
1997 Vorobeichik I, Moiseyev N, Neuhauser D, Orenstein M, Peskin U. Calculation of light distribution in optical devices by a global solution of an inhomogeneous scalar wave equation Ieee Journal of Quantum Electronics. 33: 1236-1244. DOI: 10.1109/3.594890  1
1997 Neuhauser D. Filter Diagonalization a General Approach for Calculating High-Energy Eigenstates and Eigenfunctions and for Extracting Frequencies from a General Signal Acs Symposium Series. 678: 26-38.  1
1997 Kroes GJ, Van Hemert MC, Billing GD, Neuhauser D. Photodissociation of CH2. VI. Three-dimensional quantum dynamics of the dissociation through the coupled 2A″ and 3A″ states Journal of Chemical Physics. 107: 5757-5770.  1
1997 Narevicius E, Neuhauser D, Korsch HJ, Moiseyev N. Resonances from short time complex-scaled cross-correlation probability amplitudes by the filter-diagonalization method Chemical Physics Letters. 276: 250-254.  1
1997 Kroes GJ, Van Hemert MC, Billing GD, Neuhauser D. Photodissociation of CH2(1 3B1) through the coupled 2 A″ and 3 A″ states: Quantitative branching ratios for the production of CH + H and C + H2 Chemical Physics Letters. 271: 311-319.  1
1997 Rom N, Charutz DM, Neuhauser D. Shifted-contour auxiliary-field Monte Carlo: Circumventing the sign difficulty for electronic-structure calculations Chemical Physics Letters. 270: 382-386.  1
1997 Pang JW, Neuhauser D, Moiseyev N. Photoabsorption probability for a system governed by a time-dependent Hamiltonian through the (t,t′) formalism Journal of Chemical Physics. 106: 6839-6847.  1
1997 Neuhauser D, Judson RS, Baer M, Kouri DJ. State-to-state time-dependent wavepacket approach to reactive scattering: State-resolved cross-sections for D + H2(v = 1, y = 1, m) → H + DH(v̄, j̄) Journal of the Chemical Society - Faraday Transactions. 93: 727-736.  1
1997 Kroes GJ, Wall MR, Pang JW, Neuhauser D. Avoiding long propagation times in wave packet calculations on scattering with resonances: A new algorithm involving filter diagonalization Journal of Chemical Physics. 106: 1800-1807.  1
1990 Neuhauser D, Baer M, Judson RS, Kouri DJ. Time-dependent (wavepacket) quantum approach to reactive scattering: Vibrationally resolved reaction probabilities for F+H2→HF+H Chemical Physics Letters. 169: 372-379. DOI: 10.1016/0009-2614(90)87062-V  1
1990 Baer M, Ng CY, Neuhauser D. A new version of the reactive infinite-order sudden approximation: The incorporation of optical potentials Chemical Physics Letters. 169: 534-540. DOI: 10.1016/0009-2614(90)85643-Q  1
1987 Neuhauser D, Koonin SE, Langanke K. Structure of matter in strong magnetic fields. Physical Review. A. 36: 4163-4175. PMID 9899369 DOI: 10.1103/PhysRevA.36.4163  1
1987 Neuhauser D, Koonin SE. Bremsstrahlung in heavy ion collisions Nuclear Physics, Section A. 462: 163-172. DOI: 10.1016/0375-9474(87)90384-8  1
1986 Neuhauser D, Langanke K, Koonin SE. Hartree-Fock calculations of atoms and molecular chains in strong magnetic fields. Physical Review. A. 33: 2084-2086. PMID 9896855 DOI: 10.1103/PhysRevA.33.2084  1
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