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Roi Baer - Publications

Affiliations: 
Hebrew University, Jerusalem, Jerusalem, Israel 
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160 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 Mejía L, Yin J, Reichman DR, Baer R, Yang C, Rabani E. Stochastic Real-Time Second-Order Green's Function Theory for Neutral Excitations in Molecules and Nanostructures. Journal of Chemical Theory and Computation. PMID 37539990 DOI: 10.1021/acs.jctc.3c00296  0.375
2023 Chen M, Baer R, Rabani E. Structure optimization with stochastic density functional theory. The Journal of Chemical Physics. 158: 024111. PMID 36641385 DOI: 10.1063/5.0126169  0.304
2022 Fabian MD, Shpiro B, Baer R. Linear Weak Scalability of Density Functional Theory Calculations without Imposing Electron Localization. Journal of Chemical Theory and Computation. 18: 2162-2170. PMID 35343234 DOI: 10.1021/acs.jctc.1c00829  0.381
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  0.608
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  0.587
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  0.585
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  0.569
2020 Gope K, Livshits E, Bittner DM, Baer R, Strasser D. Absence of Triplets in Single-Photon Double Ionization of Methanol. The Journal of Physical Chemistry Letters. 11: 8108-8113. PMID 32897727 DOI: 10.1021/Acs.Jpclett.0C02445  0.341
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  0.608
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  0.569
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  0.69
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  0.62
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  0.628
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  0.608
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  0.659
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  0.601
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  0.821
2019 Ghosh T, Dehnel J, Fabian M, Lifshitz E, Baer R, Ruhman S. Spin Blockades to Relaxation of Hot Multi-Excitons in Nanocrystals. The Journal of Physical Chemistry Letters. PMID 31002253 DOI: 10.1021/Acs.Jpclett.9B00992  0.335
2019 Luzon I, Livhshits E, Gope K, Baer R, Strasser D. Making Sense of Coulomb Explosion Imaging. The Journal of Physical Chemistry Letters. PMID 30840457 DOI: 10.1021/Acs.Jpclett.9B00576  0.353
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  0.628
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  0.562
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  0.617
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  0.67
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  0.8
2018 Baer R, Kronik L. Time-dependent generalized Kohn–Sham theory The European Physical Journal B. 91. DOI: 10.1140/Epjb/E2018-90103-0  0.43
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  0.597
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  0.584
2018 Ospadov E, Rothstein SM, Baer R. Quantum Monte Carlo assessment of density functionals for π-electron molecules: ethylene and bifuran Molecular Physics. 117: 2241-2250. DOI: 10.1080/00268976.2018.1517905  0.387
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  0.556
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  0.645
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  0.632
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  0.829
2017 Buchman O, Baer R. Stochastic method for calculating the ground-state one-body density matrix of trapped Bose particles in one dimension Physical Review A. 96. DOI: 10.1103/Physreva.96.033626  0.424
2017 Hadad RE, Baer R. Minimally corrected partial atomic charges for non-covalent electrostatic interactions Molecular Physics. 115: 3155-3163. DOI: 10.1080/00268976.2017.1351628  0.337
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  0.58
2016 Feng Q, Yamada A, Baer R, Dunietz BD. Deleterious Effects of Exact Exchange Functionals on Predictions of Molecular Conductance. Journal of Chemical Theory and Computation. PMID 27454778 DOI: 10.1021/Acs.Jctc.6B00493  0.41
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  0.804
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  0.673
2015 Vlček V, Eisenberg HR, Steinle-Neumann G, Kronik L, Baer R. Deviations from piecewise linearity in the solid-state limit with approximate density functionals. The Journal of Chemical Physics. 142: 034107. PMID 25612689 DOI: 10.1063/1.4905236  0.799
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  0.652
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  0.628
2015 Petsalakis ID, Theodorakopoulos G, Buchman O, Baer R. Applicability of Mulliken's formula for photoinduced and intramolecular charge-transfer energies Chemical Physics Letters. 625: 98-103. DOI: 10.1016/J.Cplett.2015.02.040  0.37
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  0.594
2014 Baratz A, White AJ, Galperin M, Baer R. Effects of Electromagnetic Coupling on Conductance Switching of a Gated Tunnel Junction. The Journal of Physical Chemistry Letters. 5: 3545-50. PMID 26278607 DOI: 10.1021/Jz501652Y  0.331
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  0.596
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  0.618
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  0.661
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  0.665
2014 Egger DA, Weissman S, Refaely-Abramson S, Sharifzadeh S, Dauth M, Baer R, Kümmel S, Neaton JB, Zojer E, Kronik L. Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional. Journal of Chemical Theory and Computation. 10: 1934-1952. PMID 24839410 DOI: 10.1021/Ct400956H  0.492
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  0.634
2013 Zohar G, Baer R, Rabani E. Multiexciton Generation in IV-VI Nanocrystals: The Role of Carrier Effective Mass, Band Mixing, and Phonon Emission. The Journal of Physical Chemistry Letters. 4: 317-22. PMID 26283441 DOI: 10.1021/Jz301892Z  0.354
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  0.64
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  0.667
2013 Baer R, Rabani E. Communication: biexciton generation rates in CdSe nanorods are length independent. The Journal of Chemical Physics. 138: 051102. PMID 23406091 DOI: 10.1063/1.4790600  0.359
2013 Refaely-Abramson S, Sharifzadeh S, Jain M, Baer R, Neaton JB, Kronik L. Gap renormalization of molecular crystals from density-functional theory Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.081204  0.368
2013 Baratz A, Galperin M, Baer R. Gate-induced intramolecular charge transfer in a tunnel junction: A nonequilibrium analysis Journal of Physical Chemistry C. 117: 10257-10263. DOI: 10.1021/Jp312776C  0.397
2012 Kronik L, Stein T, Refaely-Abramson S, Baer R. Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals. Journal of Chemical Theory and Computation. 8: 1515-31. PMID 26593646 DOI: 10.1021/Ct2009363  0.795
2012 Stein T, Autschbach J, Govind N, Kronik L, Baer R. Curvature and Frontier Orbital Energies in Density Functional Theory. The Journal of Physical Chemistry Letters. 3: 3740-4. PMID 26291104 DOI: 10.1021/Jz3015937  0.785
2012 Baratz A, Baer R. Nonmechanical Conductance Switching in a Molecular Tunnel Junction. The Journal of Physical Chemistry Letters. 3: 498-502. PMID 26286054 DOI: 10.1021/Jz201562A  0.403
2012 Refaely-Abramson S, Sharifzadeh S, Govind N, Autschbach J, Neaton JB, Baer R, Kronik L. Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional. Physical Review Letters. 109: 226405. PMID 23368141 DOI: 10.1103/Physrevlett.109.226405  0.529
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  0.634
2012 Baer R, Rabani E. Expeditious stochastic calculation of multiexciton generation rates in semiconductor nanocrystals. Nano Letters. 12: 2123-8. PMID 22443374 DOI: 10.1021/Nl300452C  0.437
2012 Ansbacher T, Srivastava HK, Stein T, Baer R, Merkx M, Shurki A. Calculation of transition dipole moment in fluorescent proteins--towards efficient energy transfer. Physical Chemistry Chemical Physics : Pccp. 14: 4109-17. PMID 22331099 DOI: 10.1039/C2Cp23351G  0.718
2012 Jacobi S, Baer R. Variational grand-canonical electronic structure of Li+Li at ~104 K with second-order perturbation theory corrections Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-012-1113-2  0.399
2011 Kuritz N, Stein T, Baer R, Kronik L. Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution. Journal of Chemical Theory and Computation. 7: 2408-15. PMID 26606616 DOI: 10.1021/Ct2002804  0.768
2011 Karolewski A, Stein T, Baer R, Kümmel S. Communication: Tailoring the optical gap in light-harvesting molecules. The Journal of Chemical Physics. 134: 151101. PMID 21513368 DOI: 10.1063/1.3581788  0.757
2011 Livshits E, Granot RS, Baer R. A density functional theory for studying ionization processes in water clusters Journal of Physical Chemistry A. 115: 5735-5744. PMID 20925402 DOI: 10.1021/Jp1057572  0.407
2011 Refaely-Abramson S, Baer R, Kronik L. Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional Physical Review B. 84. DOI: 10.1103/Physrevb.84.075144  0.335
2010 Stein T, Eisenberg H, Kronik L, Baer R. Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method. Physical Review Letters. 105: 266802. PMID 21231698 DOI: 10.1103/Physrevlett.105.266802  0.783
2010 Baer R, Rabani E. Can impact excitation explain efficient carrier multiplication in carbon nanotube photodiodes? Nano Letters. 10: 3277-82. PMID 20681526 DOI: 10.1021/Nl100639H  0.382
2010 Baer R. Ground-state degeneracies leave recognizable topological scars in the electronic density. Physical Review Letters. 104: 073001. PMID 20366875 DOI: 10.1103/Physrevlett.104.073001  0.422
2010 Baer R, Livshits E, Salzner U. Tuned range-separated hybrids in density functional theory. Annual Review of Physical Chemistry. 61: 85-109. PMID 20055678 DOI: 10.1146/Annurev.Physchem.012809.103321  0.463
2010 Rabani E, Baer R. Theory of multiexciton generation in semiconductor nanocrystals Chemical Physics Letters. 496: 227-235. DOI: 10.1016/J.Cplett.2010.07.059  0.394
2009 Andzelm J, Rinderspacher BC, Rawlett A, Dougherty J, Baer R, Govind N. Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores. Journal of Chemical Theory and Computation. 5: 2835-46. PMID 26631795 DOI: 10.1021/Ct900231R  0.441
2009 Stein T, Kronik L, Baer R. Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles. The Journal of Chemical Physics. 131: 244119. PMID 20059066 DOI: 10.1063/1.3269029  0.764
2009 Salzner U, Baer R. Koopmans' springs to life. The Journal of Chemical Physics. 131: 231101. PMID 20025305 DOI: 10.1063/1.3269030  0.45
2009 Paul AK, Adhikari S, Mukhopadhyay D, Halász GJ, Vibók A, Baer R, Baer M. Photodissociation of H2(+) upon exposure to an intense pulsed photonic Fock state. The Journal of Physical Chemistry. A. 113: 7331-7. PMID 19552475 DOI: 10.1021/Jp811269G  0.317
2009 Eisenberg HR, Baer R. A new generalized Kohn-Sham method for fundamental band-gaps in solids. Physical Chemistry Chemical Physics : Pccp. 11: 4674-80. PMID 19475189 DOI: 10.1039/B902589H  0.383
2009 Livshits E, Baer R, Kosloff R. Deleterious effects of long-range self-repulsion on the density functional description of O2 sticking on aluminum. The Journal of Physical Chemistry. A. 113: 7521-7. PMID 19413354 DOI: 10.1021/Jp900892R  0.566
2009 Stein T, Kronik L, Baer R. Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory. Journal of the American Chemical Society. 131: 2818-20. PMID 19239266 DOI: 10.1021/Ja8087482  0.762
2009 Baer R. Prevalence of the adiabatic exchange-correlation potential approximation in time-dependent density functional theory Journal of Molecular Structure: Theochem. 914: 19-21. DOI: 10.1016/J.Theochem.2009.04.018  0.437
2008 Hod O, Baer R, Rabani E. Magnetoresistance of nanoscale molecular devices based on Aharonov-Bohm interferometry. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 20: 383201. PMID 21693808 DOI: 10.1088/0953-8984/20/38/383201  0.309
2008 Rabani E, Baer R. Distribution of multiexciton generation rates in CdSe and InAs nanocrystals. Nano Letters. 8: 4488-92. PMID 19367885 DOI: 10.1021/Nl802443C  0.359
2008 Granot R, Baer R. A tight-binding potential for helium in carbon systems Journal of Chemical Physics. 129. PMID 19063539 DOI: 10.1063/1.3025241  0.387
2008 Livshits E, Baer R. A density functional theory for symmetric radical cations from bonding to dissociation. The Journal of Physical Chemistry. A. 112: 12789-91. PMID 18834098 DOI: 10.1021/Jp803606N  0.405
2008 Baer R, Rabani E. Theory of resonance energy transfer involving nanocrystals: the role of high multipoles. The Journal of Chemical Physics. 128: 184710. PMID 18532839 DOI: 10.1063/1.2913247  0.364
2008 Granot R, Baer R. A spline for your saddle. The Journal of Chemical Physics. 128: 184111. PMID 18532803 DOI: 10.1063/1.2916716  0.343
2008 Baer R. On the mapping of time-dependent densities onto potentials in quantum mechanics. The Journal of Chemical Physics. 128: 044103. PMID 18247926 DOI: 10.1063/1.2822124  0.371
2008 Andzelm J, Rawlett A, Dougherty J, Govind N, Baer R. Performance of DFT methods in the calculation of optical spectra of chromophores 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. 235-240. DOI: 10.1109/DoD.HPCMP.UGC.2008.80  0.338
2008 Kurzweil Y, Baer R. Adapting approximate-memory potentials for time-dependent density functional theory Physical Review B. 77. DOI: 10.1103/Physrevb.77.085121  0.412
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  0.562
2007 Livshits E, Baer R. A well-tempered density functional theory of electrons in molecules. Physical Chemistry Chemical Physics : Pccp. 9: 2932-41. PMID 17551616 DOI: 10.1039/B617919C  0.474
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  0.546
2007 Halász GJ, Vibók A, Baer R, Baer M. D matrix analysis of the Renner-Teller effect: an accurate three-state diabatization for NH2. The Journal of Chemical Physics. 125: 094102. PMID 16965067 DOI: 10.1063/1.2336219  0.357
2007 Halász GJ, Vibók A, Baer R, Baer M. Renner-Teller nonadiabatic coupling terms: An ab-initio study of the HNH molecule. The Journal of Chemical Physics. 124: 081106. PMID 16512700 DOI: 10.1063/1.2178789  0.358
2007 Jorn R, Livshits E, Baer R, Seideman T. The role of charge localization in current-driven dynamics Israel Journal of Chemistry. 47: 99-104. DOI: 10.1560/Ijc.47.1.99  0.354
2007 Halász GJ, Vibók Á, Baer R, Baer M. Conical intersections induced by the Renner effect in polyatomic molecules Journal of Physics a: Mathematical and Theoretical. 40: F267-F272. DOI: 10.1088/1751-8113/40/15/F01  0.41
2006 Hod O, Baer R, Rabani E. Inelastic effects in Aharonov-Bohm molecular interferometers. Physical Review Letters. 97: 266803. PMID 17280449 DOI: 10.1103/Physrevlett.97.266803  0.371
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  0.612
2006 Livshits E, Baer R. Time-dependent density-functional studies of the D2 coulomb explosion. The Journal of Physical Chemistry. A. 110: 8443-50. PMID 16821827 DOI: 10.1021/Jp0600460  0.477
2006 Kurzweil Y, Baer R. Quantum memory effects in the dynamics of electrons in gold clusters Physical Review B. 73. DOI: 10.1103/Physrevb.73.075413  0.325
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  0.62
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  0.635
2005 Jacobi S, Baer R. Variational grand-canonical electronic structure method for open systems. The Journal of Chemical Physics. 123: 044112. PMID 16095351 DOI: 10.1063/1.1949202  0.45
2005 Shemesh D, Baer R, Seideman T, Gerber RB. Photoionization dynamics of glycine adsorbed on a silicon cluster: "on-the-fly" simulations. The Journal of Chemical Physics. 122: 184704. PMID 15918744 DOI: 10.1063/1.1894052  0.347
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  0.665
2005 Baer R, Kurzweil Y, Cederbaum LS. Time-dependent density functional theory for nonadiabatic processes Israel Journal of Chemistry. 45: 161-170. DOI: 10.1560/N7N9-J2Au-5Tb9-5Frl  0.438
2005 Kurzweil Y, Baer R. Generic Galilean-invariant exchange-correlation functionals with quantum memory Physical Review B. 72. DOI: 10.1103/Physrevb.72.035106  0.375
2004 Ryb I, Baer R. Combinatorial invariants and covariants as tools for conical intersections. The Journal of Chemical Physics. 121: 10370-5. PMID 15549915 DOI: 10.1063/1.1808695  0.383
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  0.596
2004 Kurzweil Y, Baer R. Time-dependent exchange-correlation current density functionals with memory. The Journal of Chemical Physics. 121: 8731-41. PMID 15527336 DOI: 10.1063/1.1802793  0.42
2004 Baer R, Siam N. Real-time study of the adiabatic energy loss in an atomic collision with a metal cluster. The Journal of Chemical Physics. 121: 6341-5. PMID 15446930 DOI: 10.1063/1.1788658  0.36
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  0.612
2004 Jacobi S, Baer R. The well-tempered auxiliary-field Monte Carlo. The Journal of Chemical Physics. 120: 43-50. PMID 15267260 DOI: 10.1063/1.1630020  0.409
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  0.51
2004 Baer R, Neuhauser D, Weiss S. Enhanced Absorption Induced by a Metallic Nanoshell Nano Letters. 4: 85-88. DOI: 10.1021/Nl034902K  0.581
2004 Hod O, Baer R, Rabani E. Feasible Nanometric Magnetoresistance Devices The Journal of Physical Chemistry B. 108: 14807-14810. DOI: 10.1021/Jp046677G  0.318
2004 Liang W, Baer R, Saravanan C, Shao Y, Bell AT, Head-Gordon M. Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials Journal of Computational Physics. 194: 575-587. DOI: 10.1016/J.Jcp.2003.08.027  0.555
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  0.547
2004 Band YB, Kallush S, Baer R. Rotational aspects of short-pulse population transfer in diatomic molecules Chemical Physics Letters. 392: 23-27. DOI: 10.1016/J.Cplett.2004.05.044  0.366
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  0.567
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  0.534
2003 Saravanan C, Shao Y, Baer R, Ross PN, Head-Gordon M. Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks. Journal of Computational Chemistry. 24: 618-22. PMID 12632476 DOI: 10.1002/Jcc.10224  0.608
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  0.531
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  0.513
2003 Baer R, Kouri DJ, Baer M, Hoffman DK. General Born–Oppenheimer–Huang approach to systems of electrons and nuclei The Journal of Chemical Physics. 119: 6998-7002. DOI: 10.1063/1.1606433  0.417
2003 Liang WZ, Saravanan C, Shao Y, Baer R, Bell AT, Head-Gordon M. Improved Fermi operator expansion methods for fast electronic structure calculations Journal of Chemical Physics. 119: 4117-4125. DOI: 10.1063/1.1590632  0.562
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  0.58
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  0.643
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  0.595
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  0.605
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  0.641
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  0.555
2002 Baer R. Born–Oppenheimer invariants along nuclear configuration paths The Journal of Chemical Physics. 117: 7405-7408. DOI: 10.1063/1.1515768  0.343
2002 Szichman H, Baer R. A five-dimensional quantum mechanical study of the H+CH4→H2+CH3 reaction The Journal of Chemical Physics. 117: 7614-7623. DOI: 10.1063/1.1508372  0.319
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  0.569
2002 Baer R. Non-adiabatic couplings by time-dependent density functional theory Chemical Physics Letters. 364: 75-79. DOI: 10.1016/S0009-2614(02)01214-9  0.438
2001 Adhikari S, Baer R. Augmented Lagrangian method for order-N electronic structure The Journal of Chemical Physics. 115: 11-14. DOI: 10.1063/1.1383590  0.478
2001 Baer R, Gould R. A method for ab initio nonlinear electron-density evolution The Journal of Chemical Physics. 114: 3385-3392. DOI: 10.1063/1.1342761  0.444
2001 Baer R. Ab initio computation of molecular singlet–triplet energy differences using auxiliary field Monte Carlo Chemical Physics Letters. 343: 535-542. DOI: 10.1016/S0009-2614(01)00723-0  0.374
2000 Baer R. Ab initio computation of forces and molecular spectroscopic constants using plane waves based auxiliary field Monte Carlo with application to N2 The Journal of Chemical Physics. 113: 473-476. DOI: 10.1063/1.481825  0.361
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  0.612
2000 Baer R. Ab-initio molecular deformation barriers using auxiliary-field quantum Monte Carlo with application to the inversion barrier of water Chemical Physics Letters. 324: 101-107. DOI: 10.1016/S0009-2614(00)00578-9  0.343
1998 Baer R, Head-Gordon M. Energy renormalization-group method for electronic structure of large systems Physical Review B. 58: 15296-15299. DOI: 10.1103/Physrevb.58.15296  0.566
1998 Baer R, Head-Gordon M. Electronic structure of large systems: Coping with small gaps using the energy renormalization group method The Journal of Chemical Physics. 109: 10159-10168. DOI: 10.1063/1.477709  0.589
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  0.614
1998 Baer R, Zeiri Y, Kosloff R. Quantum diffusion of hydrogen and deuterium on nickel (100) Surface Science. 411: L783-L788. DOI: 10.1016/S0039-6028(98)00322-7  0.496
1997 Baer R, Head-Gordon M. Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling Methods Physical Review Letters. 79: 3962-3965. DOI: 10.1103/Physrevlett.79.3962  0.584
1997 Baer R, Zeiri Y, Kosloff R. Hydrogen transport in nickel (111) Physical Review B - Condensed Matter and Materials Physics. 55: 10952-10974. DOI: 10.1103/Physrevb.55.10952  0.532
1997 Baer R, Head-Gordon M. Chebyshev expansion methods for electronic structure calculations on large molecular systems The Journal of Chemical Physics. 107: 10003-10013. DOI: 10.1063/1.474158  0.565
1997 Baer R, Kosloff R. Quantum dissipative dynamics of adsorbates near metal surfaces: A surrogate Hamiltonian theory applied to hydrogen on nickel Journal of Chemical Physics. 106: 8862-8875. DOI: 10.1063/1.473950  0.554
1996 Baer R, Zeiri Y, Kosloff R. Influence of dimensionality on deep tunneling rates: A study based on the hydrogen-nickel system. Physical Review. B, Condensed Matter. 54: R5287-R5290. PMID 9986590 DOI: 10.1103/Physrevb.54.R5287  0.546
1996 Fattal E, Baer R, Kosloff R. Phase space approach for optimizing grid representations: The mapped Fourier method. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 53: 1217-1227. PMID 9964359 DOI: 10.1103/Physreve.53.1217  0.537
1996 Baer R, Charutz DM, Kosloff R, Baer M. A study of conical intersection effects on scattering processes: The validity of adiabatic single-surface approximations within a quasi-Jahn-Teller model Journal of Chemical Physics. 105: 9141-9152. DOI: 10.1063/1.472748  0.53
1996 Citri O, Baer R, Kosloff R. The role of non adiabatic mechanisms in the dissociation dynamics of O2 on silver surfaces Surface Science. 351: 24-42. DOI: 10.1016/0039-6028(95)01269-9  0.582
1995 Baer R, Kosloff R. Inversion of Ultrafast Pump-Probe Spectroscopic Data The Journal of Physical Chemistry. 99: 2534-2545. DOI: 10.1021/J100009A011  0.573
1995 Katz G, Baer R, Kosloff R. A new method for numerical flux calculations in quantum molecular dynamics Chemical Physics Letters. 239: 230-236. DOI: 10.1016/0009-2614(95)00499-T  0.577
1994 Saalfrank P, Baer R, Kosloff R. Density matrix description of laser-induced hot electron mediated photodesorption of NO from Pt(111) Chemical Physics Letters. 230: 463-472. DOI: 10.1016/0009-2614(94)01182-6  0.587
1992 Baer R, Kosloff R. Obtaining the excited-state potential by inversion of photodissociation absorption spectra Chemical Physics Letters. 200: 183-191. DOI: 10.1016/0009-2614(92)87066-X  0.534
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