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Jochen Autschbach
Jochen Autschbach
Professor of Chemistry, University at Buffalo, State University of New York
Verified email at buffalo.edu - Homepage
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Cited by
Year
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
12392016
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
780*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), 184102, 2020
463*2020
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
4252002
Theoretical methods of potential use for studies of inorganic reaction mechanisms
T Ziegler, J Autschbach
Chemical reviews 105 (6), 2695-2722, 2005
4142005
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
3632019
Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples
J Autschbach
Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2009
3102009
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
2972000
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
2622012
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
2442000
Perspective: relativistic effects
J Autschbach
The Journal of chemical physics 136 (15), 150902, 2012
2412012
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
2342014
Charge‐Transfer Excitations and Time‐Dependent Density Functional Theory: Problems and Some Proposed Solutions
J Autschbach
ChemPhysChem 10 (11), 1757-1760, 2009
2262009
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
2142005
ADF2017, SCM, theoretical chemistry
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
Vrije Universiteit, 2017
1872017
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
1872005
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
1772002
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
1762004
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
1722013
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
1702009
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Articles 1–20