Следене
Jochen Autschbach
Jochen Autschbach
Professor of Chemistry, University at Buffalo, State University of New York
Потвърден имейл адрес: buffalo.edu - Начална страница
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Позовавания
Позовавания
Година
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
14642016
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
958*2007
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
7492019
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
742*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
4702002
Theoretical methods of potential use for studies of inorganic reaction mechanisms
T Ziegler, J Autschbach
Chemical reviews 105 (6), 2695-2722, 2005
4382005
Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples
J Autschbach
Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2009
3522009
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
3432020
Perspective: relativistic effects
J Autschbach
The Journal of chemical physics 136 (15), 2012
3242012
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
3202000
Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional
S Refaely-Abramson, S Sharifzadeh, N Govind, J Autschbach, JB Neaton, ...
arXiv preprint arXiv:1203.2357, 2012
3052012
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
2872014
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
2642000
Charge‐Transfer Excitations and Time‐Dependent Density Functional Theory: Problems and Some Proposed Solutions
J Autschbach
ChemPhysChem 10 (11), 1757-1760, 2009
2492009
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
2342005
ADF2017, SCM, Theoretical Chemistry
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
Vrije Universiteit, 2017
2142017
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
2012013
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
2002009
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
1992005
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
1972002
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Статии 1–20