دنبال کردن
Jochen Autschbach
Jochen Autschbach
Professor of Chemistry, University at Buffalo, State University of New York
ایمیل تأیید شده در buffalo.edu - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
15392016
Amsterdam Density Functional (ADF)‏
EJ Baerends, J Autschbach, A Bérces, FM Bickelhaupt, C Bo, PL de Boeij, ...‏
Theoretical Chemistry, Vrije University, Amsterdam, 2007‏
904*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
8742019
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
6712020
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
4842002
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
4172020
Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples‏
J Autschbach‏
Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2009‏
3592009
Perspective: relativistic effects‏
J Autschbach‏
The Journal of chemical physics 136 (15), 2012‏
3372012
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
3202012
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
3182000
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
2992014
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
2582009
ADF2019, SCM, Theoretical Chemistry‏
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...‏
Vrije Universiteit, 2019‏
2532019
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
2162013
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
2112009
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
2022005
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
2012002
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20