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Daniel Neuhauser - Publications

Affiliations: 
Chemistry University of California, Los Angeles, Los Angeles, CA 
Area:
Physical, Theory, Theoretical Chemistry
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144 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
2023 Bradbury NC, Allen T, Nguyen M, Neuhauser D. Deterministic/Fragmented-Stochastic Exchange for Large-Scale Hybrid DFT Calculations. Journal of Chemical Theory and Computation. PMID 38051791 DOI: 10.1021/acs.jctc.3c00987  0.341
2022 Bradbury NC, Nguyen M, Caram JR, Neuhauser D. Bethe-Salpeter equation spectra for very large systems. The Journal of Chemical Physics. 157: 031104. PMID 35868930 DOI: 10.1063/5.0100213  0.324
2022 Baer R, Neuhauser D, Rabani E. Stochastic Vector Techniques in Ground-State Electronic Structure. Annual Review of Physical Chemistry. PMID 35081326 DOI: 10.1146/annurev-physchem-090519-045916  0.589
2021 Nguyen M, Li W, Li Y, Rabani E, Baer R, Neuhauser D. Tempering stochastic density functional theory. The Journal of Chemical Physics. 155: 204105. PMID 34852484 DOI: 10.1063/5.0063266  0.572
2021 Chen M, Baer R, Neuhauser D, Rabani E. Stochastic density functional theory: Real- and energy-space fragmentation for noise reduction. The Journal of Chemical Physics. 154: 204108. PMID 34241170 DOI: 10.1063/5.0044163  0.573
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  0.571
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  0.602
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  0.573
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  0.662
2020 Lee AJ, Chen M, Li W, Neuhauser D, Baer R, Rabani E. Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory Physical Review B. 102. DOI: 10.1103/Physrevb.102.035112  0.606
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  0.617
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  0.614
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  0.635
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  0.596
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  0.816
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  0.606
2019 Vlček V, Rabani E, Baer R, Neuhauser D. Nonmonotonic band gap evolution in bent phosphorene nanosheets Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.064601  0.566
2019 Cytter Y, Rabani E, Neuhauser D, Preising M, Redmer R, Baer R. Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory within the Kubo-Greenwood formalism Physical Review B. 100. DOI: 10.1103/Physrevb.100.195101  0.606
2019 Fabian MD, Shpiro B, Rabani E, Neuhauser D, Baer R. Stochastic density functional theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 9. DOI: 10.1002/Wcms.1412  0.646
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  0.799
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  0.723
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  0.741
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  0.74
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  0.326
2018 Vlček V, Rabani E, Neuhauser D. Quasiparticle spectra from molecules to bulk Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.030801  0.375
2018 Vlček V, Li W, Baer R, Rabani E, Neuhauser D. Swift GW beyond 10,000 electrons using sparse stochastic compression Physical Review B. 98. DOI: 10.1103/Physrevb.98.075107  0.598
2018 Cytter Y, Rabani E, Neuhauser D, Baer R. Stochastic density functional theory at finite temperatures Physical Review B. 97. DOI: 10.1103/Physrevb.97.115207  0.567
2018 Hernandez S, Xia Y, Vlček V, Boutelle R, Baer R, Rabani E, Neuhauser D. First-principles spectra of Au nanoparticles: from quantum to classical absorption Molecular Physics. 116: 2506-2511. DOI: 10.1080/00268976.2018.1471235  0.578
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  0.624
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  0.732
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  0.62
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  0.609
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  0.821
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  0.581
2016 Boutelle RC, Neuhauser D, Weiss S. Far-Field Superresolution Detection of Plasmonic Near-Fields. Acs Nano. PMID 27501216 DOI: 10.1021/Acsnano.6B03873  0.324
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  0.796
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  0.639
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  0.337
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  0.643
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  0.63
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  0.596
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  0.592
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  0.613
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  0.39
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  0.81
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  0.643
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  0.798
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  0.627
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  0.627
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  0.638
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  0.424
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  0.797
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  0.795
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  0.374
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  0.62
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  0.328
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  0.713
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  0.357
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  0.785
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  0.447
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  0.743
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  0.793
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  0.803
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  0.645
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  0.755
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  0.4
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  0.7
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  0.698
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  0.308
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  0.714
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  0.712
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  0.752
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  0.792
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  0.67
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  0.741
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  0.323
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  0.624
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  0.38
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. The Journal of Physical Chemistry. A. 110: 57-66. PMID 16392840 DOI: 10.1021/Jp055880O  0.338
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  0.603
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  0.632
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  0.307
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  0.63
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  0.641
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  0.304
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  0.598
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  0.619
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  0.531
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. DOI: 10.3934/Dcdsb.2004.4.99  0.671
2004 Baer R, Neuhauser D, Weiss S. Enhanced Absorption Induced by a Metallic Nanoshell Nano Letters. 4: 85-88. DOI: 10.1021/Nl034902K  0.59
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  0.564
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  0.587
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  0.553
2003 NEUHAUSER D, BAER R. A TWO-GRID TIME-DEPENDENT FORMALISM FOR THE MAXWELL EQUATION Journal of Theoretical and Computational Chemistry. 2: 537-546. DOI: 10.1142/S0219633603000781  0.563
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. DOI: 10.1103/Physreva.68.043406  0.547
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  0.315
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  0.716
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  0.568
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  0.597
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  0.367
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  0.606
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  0.635
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  0.566
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  0.586
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  0.367
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  0.333
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  0.514
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  0.339
2000 Baer R, Neuhauser D. Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials Journal of Chemical Physics. 112: 1679-1684. DOI: 10.1063/1.480733  0.613
1999 Kim W, Neuhauser D, Wall MR, Felker PM. Six-dimensional calculation of intermolecular states in molecule-large molecule complexes by filter diagonalization: Benzene–H2O The Journal of Chemical Physics. 110: 8461-8475. DOI: 10.1063/1.478755  0.342
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  0.637
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  0.569
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  0.616
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  0.314
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  0.315
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. DOI: 10.1016/S0009-2614(98)00591-0  0.604
1998 Gupta AK, Neuhauser D. Control of harmonic generation by initial-state preparation Chemical Physics Letters. 290: 543-548. DOI: 10.1016/S0009-2614(98)00554-5  0.446
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. DOI: 10.1063/1.474057  0.309
1997 Kroes G, 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. DOI: 10.1063/1.473334  0.332
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. DOI: 10.1016/S0009-2614(97)00867-1  0.327
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. DOI: 10.1016/S0009-2614(97)00370-9  0.384
1996 Rom N, Pang JW, Neuhauser D. Scattering matrix elements by a time independent wave packet complex scaling formalism The Journal of Chemical Physics. 105: 10436-10443. DOI: 10.1063/1.472970  0.357
1996 Kroes G, Neuhauser D. Performance of a time‐independent scattering wave packet technique using real operators and wave functions The Journal of Chemical Physics. 105: 8690-8698. DOI: 10.1063/1.472650  0.304
1996 Kroes GJ, Wiesenekker G, Baerends EJ, Mowrey RC, Neuhauser D. Dissociative chemisorption of H2 on Cu(100): A four‐dimensional study of the effect of parallel translational motion on the reaction dynamics The Journal of Chemical Physics. 105: 5979-5998. DOI: 10.1063/1.472450  0.304
1995 Charutz DM, Neuhauser D. Electronic structure via the auxiliary‐field Monte Carlo algorithm The Journal of Chemical Physics. 102: 4495-4504. DOI: 10.1063/1.469498  0.401
1995 Wall MR, Neuhauser D. 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 The Journal of Chemical Physics. 102: 8011-8022. DOI: 10.1063/1.468999  0.309
1994 Neuhauser D. Circumventing the Heisenberg principle: A rigorous demonstration of filter‐diagonalization on a LiCN model The Journal of Chemical Physics. 100: 5076-5079. DOI: 10.1063/1.467224  0.376
1993 Gross P, Neuhauser D, Rabitz H. Beyond the Bloch equations: A wave function‐based approach to selective excitation in condensed media The Journal of Chemical Physics. 98: 9650-9657. DOI: 10.1063/1.464395  0.318
1992 Neuhauser D, Judson RS, Kouri DJ, Adelman DE, Shafer NE, Kliner DA, Zare RN. State-to-State Rates for the D + H2(v = 1, j = 1) rarr HD(v', j') + H Reaction: Predictions and Measurements. Science (New York, N.Y.). 257: 519-22. PMID 17778685 DOI: 10.1126/Science.257.5069.519  0.338
1992 Gross P, Neuhauser D, Rabitz H. Optimal control of curve‐crossing systems The Journal of Chemical Physics. 96: 2834-2845. DOI: 10.1063/1.461980  0.333
1991 Neuhauser D. Time‐dependent reactive scattering in the presence of narrow resonances: Avoiding long propagation times The Journal of Chemical Physics. 95: 4927-4932. DOI: 10.1063/1.461708  0.301
1991 Neuhauser D, Baer M, Judson RS, Kouri DJ. The application of time-dependent wavepacket methods to reactive scattering Computer Physics Communications. 63: 460-481. DOI: 10.1016/0010-4655(91)90270-U  0.354
1990 Judson RS, Kouri DJ, Neuhauser D, Baer M. Time-dependent wave-packet method for the complete determination of S-matrix elements for reactive molecular collisions in three dimensions. Physical Review A. 42: 351-366. PMID 9903812 DOI: 10.1103/Physreva.42.351  0.327
1990 Neuhauser D, Baer M, Judson RS, Kouri DJ. A time‐dependent wave packet approach to atom–diatom reactive collision probabilities: Theory and application to the H+H2 (J=0) system The Journal of Chemical Physics. 93: 312-322. DOI: 10.1063/1.459603  0.305
1990 Neuhauser D. State‐to‐state reactive scattering amplitudes from single‐arrangement propagation with absorbing potentials The Journal of Chemical Physics. 93: 7836-7842. DOI: 10.1063/1.459365  0.302
1990 Neuhauser D. Bound state eigenfunctions from wave packets: Time→energy resolution The Journal of Chemical Physics. 93: 2611-2616. DOI: 10.1063/1.458900  0.323
1990 Neuhauser D, Baer M. A new accurate (time‐independent) method for treating three‐dimensional reactive collisions: The application of optical potentials and projection operators The Journal of Chemical Physics. 92: 3419-3426. DOI: 10.1063/1.457853  0.309
1990 Baer M, Neuhauser D, Oreg Y. A new accurate (time-independent) method for treating reactive collisions: conversion of a scattering problem into a bound problem Journal of the Chemical Society, Faraday Transactions. 86: 1721. DOI: 10.1039/Ft9908601721  0.324
1990 Neuhauser D, Baer M. A new time-independent approach to the study of atom-diatom reactive collisions: theory and application The Journal of Physical Chemistry. 94: 185-189. DOI: 10.1021/J100364A029  0.357
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  0.316
1989 Neuhauser D, Baer M. The application of wave packets to reactive atom–diatom systems: A new approach The Journal of Chemical Physics. 91: 4651-4657. DOI: 10.1063/1.456755  0.319
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  0.538
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  0.533
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  0.551
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