Jochen Autschbach

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Dumitru-Claudiu SergentuScientific Research Asistant, Alexandru Ioan Cuza University of IasiVerifisert e-postadresse på uaic.ro
Eva ZurekProfessor Department of ChemistryVerifisert e-postadresse på buffalo.edu
Fréréric GendronCEAVerifisert e-postadresse på cea.fr
Lucas Colucci DucatiProfessor do Instituto de Química, Universidade de São PauloVerifisert e-postadresse på iq.usp.br
Evert Jan BaerendsProfessor of Theoretical Chemistry, Vrije Universiteit, AmsterdamVerifisert e-postadresse på vu.nl
Boris Le GuennicInstitut des Sciences Chimiques de RennesVerifisert e-postadresse på univ-rennes1.fr
Lasse JensenProfessor of Chemistry, Penn StateVerifisert e-postadresse på chem.psu.edu
shaohui zhengProfessor, Southwest UniversityVerifisert e-postadresse på swu.edu.cn
Huw M L DaviesEmory UniversityVerifisert e-postadresse på Emory.edu
Niri GovindPhysicist, Pacific Northwest National LaboratoryVerifisert e-postadresse på pnnl.gov
George C. SchatzNorthwestern UniversityVerifisert e-postadresse på northwestern.edu
Hélène BolvinCNRS-Université Toulouse 3Verifisert e-postadresse på irsamc.ups-tlse.fr
emmanuel angerCaen UniversityVerifisert e-postadresse på ensicaen.fr
lionel truflandierBordeaux UniversityVerifisert e-postadresse på u-bordeaux.fr
Robert SchurkoProfessor of Chemistry, Florida State UniversityVerifisert e-postadresse på fsu.edu
Robert Gian Surbella IIIPacific Northwest National LaboratoryVerifisert e-postadresse på pnnl.gov
Jørn H. HansenAssociate Professor, UiTVerifisert e-postadresse på uit.no
Serguei PatchkovskiiVerifisert e-postadresse på mbi-berlin.de
Markus ReiherProfessor of Theoretical Chemistry, ETH ZurichVerifisert e-postadresse på phys.chem.ethz.ch
kais dhbaibiAssociate Professor, ILV, UVSQVerifisert e-postadresse på uvsq.fr

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Jochen Autschbach

Professor of Chemistry, University at Buffalo, State University of New York

Verifisert e-postadresse på buffalo.edu - Startside

Computational Chemistry Theoretical Chemistry Quantum Theory of Molecules


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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	1593	2016
Amsterdam Density Functional (ADF) EJ Baerends, J Autschbach, A Bérces, FM Bickelhaupt, C Bo, PL de Boeij, ... Theoretical Chemistry, Vrije University, Amsterdam, 2007	861*	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), 2020	840*	2020
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	831*	2019
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	483	2002
Theoretical methods of potential use for studies of inorganic reaction mechanisms T Ziegler, J Autschbach Chemical reviews 105 (6), 2695-2722, 2005	440	2005
ADF2017, SCM, theoretical chemistry EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... Vrije Universiteit, 2017	396	2017
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	393	2020
Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples J Autschbach Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2009	354	2009
Perspective: relativistic effects J Autschbach The Journal of chemical physics 136 (15), 2012	333	2012
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	319	2000
Quasiparticle Spectra from a Nonempirical Optimally Tuned<? format?> Range-Separated Hybrid Density Functional S Refaely-Abramson, S Sharifzadeh, N Govind, J Autschbach, JB Neaton, ... Physical review letters 109 (22), 226405, 2012	313	2012
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	297	2014
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	262	2000
Charge‐Transfer Excitations and Time‐Dependent Density Functional Theory: Problems and Some Proposed Solutions J Autschbach ChemPhysChem 10 (11), 1757-1760, 2009	259	2009
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	238	2005
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	210	2013
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	208	2009
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	201	2005
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	201	2002

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