| Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... Journal of computational chemistry 37 (5), 506-541, 2016 | 968 | 2016 |
| Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules J Autschbach, T Ziegler, SJA van Gisbergen, EJ Baerends The Journal of chemical physics 116 (16), 6930-6940, 2002 | 400 | 2002 |
| Theoretical methods of potential use for studies of inorganic reaction mechanisms T Ziegler, J Autschbach Chemical reviews 105 (6), 2695-2722, 2005 | 392 | 2005 |
| Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples J Autschbach Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2009 | 283 | 2009 |
| Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds J Autschbach, T Ziegler The Journal of Chemical Physics 113 (3), 936-947, 2000 | 273 | 2000 |
| Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies J Autschbach, T Ziegler The Journal of Chemical Physics 113 (21), 9410-9418, 2000 | 228 | 2000 |
| Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional S Refaely-Abramson, S Sharifzadeh, N Govind, J Autschbach, JB Neaton, ... Physical review letters 109 (22), 226405, 2012 | 221 | 2012 |
| Charge‐Transfer Excitations and Time‐Dependent Density Functional Theory: Problems and Some Proposed Solutions J Autschbach ChemPhysChem 10 (11), 1757-1760, 2009 | 199 | 2009 |
| Perspective: relativistic effects J Autschbach The Journal of chemical physics 136 (15), 150902, 2012 | 196 | 2012 |
| Delocalization error and “functional tuning” in Kohn–Sham calculations of molecular properties J Autschbach, M Srebro Accounts of chemical research 47 (8), 2592-2602, 2014 | 188 | 2014 |
| Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives L Jensen, LL Zhao, J Autschbach, GC Schatz The Journal of chemical physics 123 (17), 174110, 2005 | 186 | 2005 |
| Density functional calculations of the 13C NMR chemical shifts in (9, 0) single-walled carbon nanotubes E Zurek, J Autschbach Journal of the American Chemical Society 126 (40), 13079-13088, 2004 | 171 | 2004 |
| Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules J Autschbach, S Patchkovskii, T Ziegler, SJA van Gisbergen, ... The Journal of chemical physics 117 (2), 581-592, 2002 | 171 | 2002 |
| Finite lifetime effects on the polarizability within time-dependent density-functional theory L Jensen, J Autschbach, GC Schatz The Journal of chemical physics 122 (22), 224115, 2005 | 168 | 2005 |
| Computational study on the selectivity of donor/acceptor-substituted rhodium carbenoids J Hansen, J Autschbach, HML Davies The Journal of organic chemistry 74 (17), 6555-6563, 2009 | 157 | 2009 |
| Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory S Patchkovskii, J Autschbach, T Ziegler The Journal of chemical physics 115 (1), 26-42, 2001 | 147 | 2001 |
| Direct spectroscopic characterization of a transitory dirhodium donor-acceptor carbene complex KP Kornecki, JF Briones, V Boyarskikh, F Fullilove, J Autschbach, ... Science 342 (6156), 351-354, 2013 | 139 | 2013 |
| Relativistic computations of NMR parameters from first principles: theory and applications J Autschbach, S Zheng Annual Reports on NMR Spectroscopy 67, 1-95, 2009 | 134 | 2009 |
| Does a molecule-specific density functional give an accurate electron density? The challenging case of the CuCl electric field gradient M Srebro, J Autschbach The journal of physical chemistry letters 3 (5), 576-581, 2012 | 130 | 2012 |
| Metal− Bis (helicene) Assemblies Incorporating π-Conjugated Phosphole-Azahelicene Ligands: Impacting Chiroptical Properties by Metal Variation S Graule, M Rudolph, N Vanthuyne, J Autschbach, C Roussel, J Crassous, ... Journal of the American Chemical Society 131 (9), 3183-3185, 2009 | 127 | 2009 |
Eva ZurekProfessor Department of ChemistryVerified email at buffalo.edu
