Jochen Autschbach

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Jeanne CrassousDirector of Research, CNRS, University of RennesAdresse e-mail validée de univ-rennes1.fr
Dumitru-Claudiu SergentuScientific Research Asistant, Alexandru Ioan Cuza University of IasiAdresse e-mail validée de uaic.ro
Eva ZurekProfessor Department of ChemistryAdresse e-mail validée de buffalo.edu
Fréréric GendronCEAAdresse e-mail validée de cea.fr
Lucas Colucci DucatiProfessor do Instituto de Química, Universidade de São PauloAdresse e-mail validée de iq.usp.br
Boris Le GuennicInstitut des Sciences Chimiques de RennesAdresse e-mail validée de univ-rennes1.fr
Lasse JensenProfessor of Chemistry, Penn StateAdresse e-mail validée de chem.psu.edu
shaohui zhengProfessor, Southwest UniversityAdresse e-mail validée de swu.edu.cn
Huw M L DaviesEmory UniversityAdresse e-mail validée de Emory.edu
Niri GovindPhysicist, Pacific Northwest National LaboratoryAdresse e-mail validée de pnnl.gov
George C. SchatzNorthwestern UniversityAdresse e-mail validée de northwestern.edu
Hélène BolvinCNRS-Université Toulouse 3Adresse e-mail validée de irsamc.ups-tlse.fr
Robert SchurkoProfessor of Chemistry, Florida State UniversityAdresse e-mail validée de fsu.edu
Robert Gian Surbella IIIPacific Northwest National LaboratoryAdresse e-mail validée de pnnl.gov
Serguei PatchkovskiiAdresse e-mail validée de mbi-berlin.de
kais dhbaibiAssociate Professor, ILV, UVSQAdresse e-mail validée de uvsq.fr
Markus ReiherProfessor of Theoretical Chemistry, ETH ZurichAdresse e-mail validée de phys.chem.ethz.ch
Christopher L. CahillThe George Washington UniversityAdresse e-mail validée de gwu.edu
Luis EchegoyenUniversity of Texas at El PasoAdresse e-mail validée de utep.edu
Haitao SunProfessor in East China Normal UniversityAdresse e-mail validée de phy.ecnu.edu.cn

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Jochen Autschbach

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

Adresse e-mail validée de buffalo.edu - Page d'accueil

Computational Chemistry Theoretical Chemistry Quantum Theory of Molecules


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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	1610	2016
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	486	2002
Theoretical methods of potential use for studies of inorganic reaction mechanisms T Ziegler, J Autschbach Chemical reviews 105 (6), 2695-2722, 2005	442	2005
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	409	2020
ADF2017, SCM, theoretical chemistry EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... Vrije Universiteit, 2017	392	2017
Computing chiroptical properties with first‐principles theoretical methods: background and illustrative examples J Autschbach Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2009	358	2009
Perspective: relativistic effects J Autschbach The Journal of chemical physics 136 (15), 2012	336	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 Range-Separated Hybrid Density Functional S Refaely-Abramson, S Sharifzadeh, N Govind, J Autschbach, JB Neaton, ... Physical review letters 109 (22), 226405, 2012	316	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	300	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	240	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	214	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	209	2009
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	203	2002
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

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