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Frank Neese

Active 1995–2025

221
Papers
87,834
Citations
128
h-index
216
i10-index

Citations

Citations per year for Frank Neese1967: 2 citations1992: 1 citations1995: 1 citations1996: 2 citations1997: 11 citations1998: 4 citations1999: 33 citations2000: 14 citations2001: 31 citations2002: 51 citations2003: 57 citations2004: 95 citations2005: 122 citations2006: 186 citations2007: 192 citations2008: 257 citations2009: 209 citations2010: 173 citations2011: 336 citations2012: 328 citations2013: 344 citations2014: 371 citations2015: 370 citations2016: 414 citations2017: 345 citations2018: 366 citations2019: 1,181 citations2020: 1,199 citations2021: 1,196 citations2022: 991 citations2023: 767 citations2024: 1,597 citations2025: 877 citations2026: 75 citations1968–1991: no citations, so these years are not shown1993–1994: no citations, so these years are not shown

Citation sources

Countries

World map of the countries and regions citing this authorUnited States: 1,844 citing papers, 20.6% of this breakdownGermany: 1,186 citing papers, 13.3% of this breakdownChina: 762 citing papers, 8.5% of this breakdownUnited Kingdom: 455 citing papers, 5.1% of this breakdownIndia: 375 citing papers, 4.2% of this breakdownFrance: 370 citing papers, 4.1% of this breakdownJapan: 290 citing papers, 3.2% of this breakdownSpain: 280 citing papers, 3.1% of this breakdownItaly: 276 citing papers, 3.1% of this breakdownRussia: 237 citing papers, 2.7% of this breakdownSwitzerland: 206 citing papers, 2.3% of this breakdownSweden: 186 citing papers, 2.1% of this breakdown
0%20.6%Other 27.7%

Institutions

Fields

  • Chemistry25%
  • Materials Science20.6%
  • Biochemistry, Genetics and Molecular Biology16.1%
  • Medicine9.1%
  • Physics and Astronomy8.8%
  • Computer Science5.5%
  • Other14.9%

Topics

  • Metal-Catalyzed Oxygenation Mechanisms6%
  • Metal complexes synthesis and properties5.1%
  • Magnetism in coordination complexes4.4%
  • Spectroscopy and Quantum Chemical Studies3.5%
  • Computational Drug Discovery Methods3.3%
  • Advanced Chemical Physics Studies3.3%
  • Other74.4%

Coauthors

All papers

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  1. Software update: The ORCA program system—Version 5.0

    Authors: Frank Neese - Wiley Interdisciplinary Reviews Computational Molecular Science 2022 cited by 4,583

  2. The ORCA program system

    Authors: Frank Neese - Wiley Interdisciplinary Reviews Computational Molecular Science 2011 cited by 13,063

  3. The ORCA quantum chemistry program package

    Authors: Frank Neese, Frank Wennmohs, Ute Becker, Christoph Riplinger - The Journal of Chemical Physics 2020 cited by 5,002

  4. Software update: the ORCA program system, version 4.0

    Authors: Frank Neese - Wiley Interdisciplinary Reviews Computational Molecular Science 2017 cited by 5,783

  5. Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

    Authors: Frank Neese, Frank Wennmohs, Andreas Hansen, Ute Becker - Chemical Physics 2008 cited by 3,021

  6. An efficient and near linear scaling pair natural orbital based local coupled cluster method

    Authors: Christoph Riplinger, Frank Neese - The Journal of Chemical Physics 2013 cited by 1,961

  7. Natural triple excitations in local coupled cluster calculations with pair natural orbitals

    Authors: Christoph Riplinger, Barbara Sandhoefer, Andreas Hansen, Frank Neese - The Journal of Chemical Physics 2013 cited by 1,903

  8. Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

    Authors: Yang Guo, Christoph Riplinger, Ute Becker, Dimitrios G. Liakos, Yury Minenkov, Luigi Cavallo, Frank Neese - The Journal of Chemical Physics 2018 cited by 802

  9. Density functional theory

    Authors: Maylis Orio, Dimitrios A. Pantazis, Frank Neese - Photosynthesis Research 2009 cited by 641

  10. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

    Authors: Frank Neese - Journal of Computational Chemistry, J. Comput. Chem. 2003 cited by 1,389

  11. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

    Authors: Dimitrios A. Pantazis, Xian-Yang Chen, Clark R. Landis, Frank Neese - Journal of Chemical Theory and Computation 2008 cited by 1,372

  12. Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

    Authors: Christoph Riplinger, Peter Pinski, Ute Becker, Edward F. Valeev, Frank Neese - The Journal of Chemical Physics 2016 cited by 1,158

  13. An improved chain of spheres for exchange algorithm

    Authors: Benjamin Helmich‐Paris, Bernardo de Souza, Frank Neese, Róbert Izsák - The Journal of Chemical Physics 2021 cited by 483

  14. The SHARK integral generation and digestion system

    Authors: Frank Neese - Journal of Computational Chemistry, J. Comput. Chem. 2022 cited by 417

  15. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

    Authors: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Éric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I. Gidopoulos, Peter M. W. Gill, Paola Gori‐Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, O. V. Gritsenko, Hans Jørgen Aa. Jensen, Erin R. Johnson, R. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre‐François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik I. Tellgren, David J. Tozer, S. B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesołowski, Xin Xu, Weitao Yang - Physical Chemistry Chemical Physics 2022 cited by 264

  16. Automatic Generation of Auxiliary Basis Sets

    Authors: Georgi L. Stoychev, Alexander A. Auer, Frank Neese - Journal of Chemical Theory and Computation 2016 cited by 712

  17. Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

    Authors: Vilhjálmur Ásgeirsson, Benedikt O. Birgisson, Ragnar Björnsson, Ute Becker, Frank Neese, Christoph Riplinger, Hannes Jónsson - Journal of Chemical Theory and Computation 2021 cited by 462

  18. Software Update: The ORCA Program System—Version 6.0

    Authors: Frank Neese - Wiley Interdisciplinary Reviews Computational Molecular Science 2025 cited by 649

  19. Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes

    Authors: Edward I. Solomon, Thomas C. Brunold, Mindy I. Davis, JYLLIAN KEMSLEY, Sang‐Kyu Lee, Nicolai Lehnert, Frank Neese, Andrew J. Skulan, Yishan Yang, Jing Zhou - Chemical Reviews 1999 cited by 1,702

  20. An overlap fitted chain of spheres exchange method

    Authors: Róbert Izsák, Frank Neese - The Journal of Chemical Physics 2011 cited by 934

  21. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation

    Authors: Nicholas J. Cox, Marius Retegan, Frank Neese, Dimitrios A. Pantazis, Alain Boussac, Wolfgang Lubitz - Science 2014 cited by 488

  22. Computational molecular spectroscopy

    Authors: Vincenzo Barone, Silvia Alessandrini, Małgorzata Biczysko, James R. Cheeseman, David C. Clary, Anne B. McCoy, Ryan J. DiRisio, Frank Neese, Mattia Melosso, Cristina Puzzarini - Nature Reviews Methods Primers 2021 cited by 412

  23. Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems

    Authors: Dimitrios G. Liakos, Yang Guo, Frank Neese - The Journal of Physical Chemistry A 2019 cited by 318

  24. Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory

    Authors: Frank Neese - Inorganica Chimica Acta 2002 cited by 596