| 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 | 1488 | 2016 |
| Amsterdam Density Functional (ADF) EJ Baerends, J Autschbach, A Bérces, FM Bickelhaupt, C Bo, PL de Boeij, ... Theoretical Chemistry, Vrije University, Amsterdam, 2007 | 913* | 2007 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 687* | 2020 |
| 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 | 659 | 2019 |
| 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 | 458 | 2002 |
| Theoretical methods of potential use for studies of inorganic reaction mechanisms T Ziegler, J Autschbach Chemical reviews 105 (6), 2695-2722, 2005 | 432 | 2005 |
| Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples J Autschbach Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2009 | 340 | 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 | 313 | 2000 |
| Perspective: relativistic effects J Autschbach The Journal of chemical physics 136 (15), 2012 | 306 | 2012 |
| 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 | 300 | 2012 |
| Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of chemical physics 152 (21), 2020 | 291 | 2020 |
| 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 | 278 | 2014 |
| 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 | 256 | 2000 |
| Charge‐Transfer Excitations and Time‐Dependent Density Functional Theory: Problems and Some Proposed Solutions J Autschbach ChemPhysChem 10 (11), 1757-1760, 2009 | 245 | 2009 |
| ADF2017, SCM, theoretical chemistry EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... Vrije Universiteit, 2017 | 233 | 2017 |
| 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), 2005 | 224 | 2005 |
| 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), 2005 | 193 | 2005 |
| 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 | 192 | 2013 |
| 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 | 192 | 2009 |
| 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 | 192 | 2002 |
Eva ZurekProfessor Department of ChemistryVerified email at buffalo.edu
