| 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 | 1053 | 2016 |
| Amsterdam Density Functional (ADF) EJ Baerends, J Autschbach, A Bérces, FM Bickelhaupt, C Bo, PL de Boeij, ... Theoretical Chemistry, Vrije Universiteit, Amsterdam (http://www. scm. com), 2007 | 621* | 2007 |
| 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 | 407 | 2002 |
| Theoretical methods of potential use for studies of inorganic reaction mechanisms T Ziegler, J Autschbach Chemical reviews 105 (6), 2695-2722, 2005 | 396 | 2005 |
| Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples J Autschbach Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2009 | 293 | 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 | 276 | 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 | 232 | 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 | 230 | 2012 |
| SCM, theoretical chemistry EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ... ADF2012 1, 2013 | 216 | 2013 |
| Charge‐Transfer Excitations and Time‐Dependent Density Functional Theory: Problems and Some Proposed Solutions J Autschbach ChemPhysChem 10 (11), 1757-1760, 2009 | 208 | 2009 |
| Perspective: relativistic effects J Autschbach The Journal of chemical physics 136 (15), 150902, 2012 | 205 | 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 | 199 | 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 | 193 | 2005 |
| 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 | 172 | 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 | 171 | 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 | 170 | 2004 |
| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 162 | 2019 |
| 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 | 159 | 2009 |
| 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 | 149 | 2013 |
| 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 |
Eva ZurekProfessor Department of ChemistryVerified email at buffalo.edu
