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Jochen Autschbach
Jochen Autschbach
Professor of Chemistry, University at Buffalo, State University of New York
Подтвержден адрес электронной почты в домене buffalo.edu - Главная страница
Название
Процитировано
Процитировано
Год
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
16102016
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
869*2019
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
868*2020
Amsterdam Density Functional (ADF)
EJ Baerends, J Autschbach, A Bérces, FM Bickelhaupt, C Bo, PL de Boeij, ...
Theoretical Chemistry, Vrije University, Amsterdam, 2007
865*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
4862002
Theoretical methods of potential use for studies of inorganic reaction mechanisms
T Ziegler, J Autschbach
Chemical reviews 105 (6), 2695-2722, 2005
4422005
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
4092020
ADF2017, SCM, theoretical chemistry
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
Vrije Universiteit, 2017
3922017
Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples
J Autschbach
Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2009
3582009
Perspective: relativistic effects
J Autschbach
The Journal of chemical physics 136 (15), 2012
3362012
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
3192000
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
3162012
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
3002014
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
2622000
Charge‐Transfer Excitations and Time‐Dependent Density Functional Theory: Problems and Some Proposed Solutions
J Autschbach
ChemPhysChem 10 (11), 1757-1760, 2009
2592009
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
2402005
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
2142013
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
2092009
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
2032002
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
2012005
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Статьи 1–20