Jochen Autschbach
Jochen Autschbach
Professor of Chemistry, University at Buffalo, State University of New York
Verified email at buffalo.edu - Homepage
Title
Cited by
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
10242016
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
4052002
Theoretical methods of potential use for studies of inorganic reaction mechanisms
T Ziegler, J Autschbach
Chemical reviews 105 (6), 2695-2722, 2005
3942005
Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples
J Autschbach
Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2009
2922009
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
2772000
ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
URL: http://www. scm. com, 2014
2662014
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
2312000
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
2282012
Perspective: relativistic effects
J Autschbach
The Journal of chemical physics 136 (15), 150902, 2012
2042012
Charge‐Transfer Excitations and Time‐Dependent Density Functional Theory: Problems and Some Proposed Solutions
J Autschbach
ChemPhysChem 10 (11), 1757-1760, 2009
2042009
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
1962014
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
1912005
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
1722002
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
1712005
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
1702004
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
1582009
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
1452013
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
1452001
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
1442019
Relativistic computations of NMR parameters from first principles: theory and applications
J Autschbach, S Zheng
Annual Reports on NMR Spectroscopy 67, 1-95, 2009
1382009
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Articles 1–20