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Chemistry

D-Index
90
Citations
28719
World Ranking
2072
National Ranking
758

Overview

Jochen Autschbach is affiliated with the University at Buffalo, State University of New York in the United States. Their research spans primarily across the fields of materials science and chemistry, with significant contributions to subfields including materials chemistry, organic chemistry, inorganic chemistry, atomic and molecular physics, and spectroscopy.

The scientist's work focuses on several main topics, including:

  • Crystallization and Solubility Studies
  • X-ray Diffraction in Crystallography
  • Radioactive Element Chemistry and Processing
  • Advanced Chemical Physics Studies
  • Molecular Spectroscopy and Chirality
  • Lanthanide and Transition Metal Complexes
  • Advanced NMR Techniques and Applications

Autschbach has frequently published in venues such as:

  • The Cambridge Structural Database
  • Inorganic Chemistry
  • Chemistry - A European Journal
  • Journal of the American Chemical Society
  • Harvard Dataverse

Some recent papers authored by or involving Autschbach include:

  • "Modern quantum chemistry with [Open]Molcas," 2020, The Journal of Chemical Physics
  • "The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry," 2023, Journal of Chemical Theory and Computation
  • "Achieving high circularly polarized luminescence with push-pull helicenic systems: from rationalized design to top-emission CP-OLED applications," 2021, Chemical Science
  • "Long-Lived Circularly Polarized Phosphorescence in Helicene-NHC Rhenium(I) Complexes: The Influence of Helicene, Halogen, and Stereochemistry on Emission Properties," 2020, Angewandte Chemie International Edition
  • "Organic radicals with inversion of SOMO and HOMO energies and potential applications in optoelectronics," 2022, Chemical Science

Autschbach has collaborated extensively with several researchers, including:

  • Xiaojuan Yu
  • Laura Abella
  • Jeanne Crassous
  • Dumitru-Claudiu Sergentu
  • Trevor W. Hayton

Regarding book publications, Autschbach has contributed works published by Oxford University Press and the American Chemical Society. Notable titles include:

  • "Quantum Theory for Chemical Applications," 2020, published by Oxford University Press
  • "Molecular Orbitals," 2023, published by the American Chemical Society

Best Publications

  • Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

    Francesco Aquilante;Jochen Autschbach;Rebecca K. Carlson;Liviu F. Chibotaru

  • OpenMolcas : From Source Code to Insight

    Ignacio Fernández Galván;Morgane Vacher;Ali Alavi;Celestino Angeli

  • NWChem: Past, Present, and Future

    E. Aprà;E. J. Bylaska;W. A. de Jong;N. Govind

  • NWChem: Past, present, and future

    E. Aprà;E. J. Bylaska;W. A. de Jong;N. Govind

  • Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

    Jochen Autschbach;Tom Ziegler;Stan J. A. van Gisbergen;Evert Jan Baerends

  • Modern quantum chemistry with [Open]Molcas

    Francesco Aquilante;Jochen Autschbach;Alberto Baiardi;Stefano Battaglia

  • Theoretical methods of potential use for studies of inorganic reaction mechanisms.

    Tom Ziegler;Jochen Autschbach

  • Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples.

    Jochen Autschbach

  • Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

    Sivan Refaely-Abramson;Sahar Sharifzadeh;Niranjan Govind;Jochen Autschbach

  • Perspective: relativistic effects.

    Jochen Autschbach

  • Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

    Jochen Autschbach;Tom Ziegler

  • Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties.

    Jochen Autschbach;Monika Srebro

  • Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

    Jochen Autschbach;Tom Ziegler

  • Charge-transfer excitations and time-dependent density functional theory: problems and some proposed solutions.

    Jochen Autschbach

  • Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives

    L. Jensen;L. L. Zhao;J. Autschbach;George C Schatz

  • Scope and mechanistic analysis of the enantioselective synthesis of allenes by rhodium-catalyzed tandem ylide formation/[2,3]-sigmatropic rearrangement between donor/acceptor carbenoids and propargylic alcohols.

    Zhanjie Li;Vyacheslav Boyarskikh;Jørn H. Hansen;Jochen Autschbach

  • Direct Spectroscopic Characterization of a Transitory Dirhodium Donor-Acceptor Carbene Complex

    Katherine P. Kornecki;John F. Briones;Vyacheslav Boyarskikh;Felicia Fullilove

  • Finite lifetime effects on the polarizability within time-dependent density-functional theory

    Lasse Jensen;Jochen Autschbach;George C. Schatz

  • Acid/Base‐Triggered Switching of Circularly Polarized Luminescence and Electronic Circular Dichroism in Organic and Organometallic Helicenes

    Nidal Saleh;Barry Moore;Monika Srebro;Nicolas Vanthuyne

  • Computational Study on the Selectivity of Donor/Acceptor-Substituted Rhodium Carbenoids

    Jørn Hansen;Jochen Autschbach;Huw M. L. Davies

  • Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

    Jochen Autschbach;Serguei Patchkovskii;Tom Ziegler;Stan J. A. van Gisbergen

Frequent Co-Authors

Jeanne Crassous
Jeanne Crassous University of Rennes
Tom Ziegler
Tom Ziegler University of Calgary
Eva Zurek
Eva Zurek University at Buffalo, State University of New York
Christian Roussel
Christian Roussel Aix-Marseille University
J. A. Gareth Williams
J. A. Gareth Williams Durham University
Loïc Toupet
Loïc Toupet University of Rennes
Régis Réau
Régis Réau University of Rennes
Lasse Jensen
Lasse Jensen Pennsylvania State University
Huw M. L. Davies
Huw M. L. Davies Emory University
George C. Schatz
George C. Schatz Northwestern University

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