Frank Neese

1. Software update: The <scp>ORCA</scp> program system—Version 5.0
   2022/03/07 by Frank Neese · 112 citations
   Chemistry · Materials Science · #History and advancements in chemistry #Machine Learning in Materials Science #Radioactive element chemistry and processing
2. The ORCA quantum chemistry program package
   2020/06/12 by Frank Neese, Frank Wennmohs, Ute Becker +1 · 79 citations
   Chemical Engineering · Chemistry · #Advanced NMR Techniques and Applications #Catalysis and Oxidation Reactions #Molecular spectroscopy and chirality
3. An improved chain of spheres for exchange algorithm
   2021/09/13 by Benjamin Helmich‐Paris, Benjamin Helmich-Paris, Bernardo de Souza +2 · 59 citations
   Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Spectroscopy and Quantum Chemical Studies
4. Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
   2015/03/25 by Dmytro Bykov, Taras Petrenko, Róbert Izsák +6 · 12 citations
   Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · Materials Science · #Electron Spin Resonance Studies #Advanced Chemical Physics Studies #Magnetism in coordination complexes
5. Software Update: The <scp>ORCA</scp> Program System—Version 6.0
   2025/03/01 by Frank Neese · 37 citations
   Medicine · Physics and Astronomy · #Medical Imaging Techniques and Applications #Radiation Detection and Scintillator Technologies
6. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
   2022/01/01 by Andrew M. Teale, Trygve Helgaker, Andreas Savin +67 · 12 citations
   Chemical Engineering · Materials Science · Physics and Astronomy · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Advanced Chemical Physics Studies
7. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
   2012/09/11 by Róbert Izsák, Andreas Hansen, Frank Neese · 5 citations
   Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Mass Spectrometry Techniques and Applications #Analytical Chemistry and Chromatography
8. <scp>All‐electron</scp> scalar relativistic basis sets for the elements Rb–Xe
   2020/06/02 by Julian D. Rolfes, Frank Neese, Dimitrios A. Pantazis · 2 citations
   Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Crystallography and molecular interactions #Chemical Thermodynamics and Molecular Structure
9. Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals
   2007/08/10 by Simone Kossmann, Simone Koßmann, Barbara Kirchner +1 · 1 citation
   Chemistry · Physics and Astronomy · #Free Radicals and Antioxidants #Advanced Chemical Physics Studies #Photochemistry and Electron Transfer Studies
10. The spin-forbidden transition in iron(IV)-oxo catalysts relevant to two-state reactivity
    2024/06/28 by Derek B. Rice, Deniz Wong, Thomas Weyhermüller +2 · 1 voice · 2 citations
    Chemistry · Energy · Medicine · #Metal complexes synthesis and properties #Metal-Catalyzed Oxygenation Mechanisms #Metalloenzymes and iron-sulfur proteins
11. A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities
    2025/07/15 by Daria Grigorash, Simon Müller, Esther Heid +8 · 1 voice · 1 citation
    Chemical Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical and Physical Properties in Aqueous Solutions #Spectroscopy and Quantum Chemical Studies
12. Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO₂ Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study
    2015/07/23 by Bhaskar Mondal, Frank Neese, Shengfa Ye · 13 citations
    Chemical Engineering · Energy · Chemistry · #Carbon dioxide utilization in catalysis #CO2 Reduction Techniques and Catalysts #Asymmetric Hydrogenation and Catalysis
13. Toward Rational Design of 3d Transition Metal Catalysts for CO₂ Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps
    2016/05/10 by Bhaskar Mondal, Frank Neese, Shengfa Ye · 9 citations
    Chemical Engineering · Energy · #Carbon dioxide utilization in catalysis #Catalysts for Methane Reforming #CO2 Reduction Techniques and Catalysts