Principal Investigator Frank Neese

Prof. Dr. Frank Neese

Phone: +49 208 306 3656

Personal Website

Department for Molecular Theory and Spectroscopy

Max-Planck-Institut für Kohlenforschung

Project Area BB8: Multiscale Methods for Theoretical Spectroscopy of Oxide Surfaces under Electrochemical Conditions

The aim of project B8 is to develop and validate multi-method and multi-scale computational protocols that will be used to interpret the spectroscopic response of the real surface catalysts in greater detail.

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Curriculum Vitae

Professional career

Scientific education and dregrees

Awards and Scholarships

Positions and functions

Selected Publications

  1. D. Maganas, A. Trunschke, R. Schlögl and F. Neese, A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry, Faraday Discussions, (2016) , DOI: 10.1039/C5FD00193E.
  2. D. G. Liakos and F. Neese, Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory. J. Chem. Theory Comput.,11, 4054‑4063, (2015).
  3. S. Sharma, K. Sivalingam, F. Neese, G. K. Chan, Low-energy spectrum of iron‑sulfur clusters directly from many-particle quantum mechanics, Nature. Chem., 10, 927-933, (2014).
  4. N. Cox, M. Retegan, F. Neese, D. A. Pantazis, A. Boussac and W. Lubitz, Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation Science, 345, 804-80 (2014)
  5. C. Riplinger and F. Neese, An efficient and near linear scaling pair natural orbital based local coupled cluster method, J.Chem. Phys., 138, 034106, (2013)
  6. C. Riplinger, B. Sandhoefer, A. Hansen and F. Neese, Natural triple excitations in local coupled cluster calculations with pair natural orbitals, J. Chem. Phys., 139, 134101, (2013)
  7. Roemelt, M.; Neese, F., Excited states of large lpen-lhell molecules: An efficient, general, and spin-adapted approach based on a Restricted Open-Shell ground state wave function. J Phys Chem A, 117 ,3069-3083 (2013).
  8. Petrenko, T.; Neese, F., Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model. Journal of Chemical Physics, 137, 234107 (2012).
  9. F. Neese, The ORCA program system. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2, 73-78 (2012).
  10. K. M. Lancaster, M. Roemelt, P. Ettenhuber, Y. Hu, M. W. Ribbe, F. Neese, U. Bergmann and S. DeBeer, X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor, Science, 2011, 334, 974-977, (2011).