Frank Günther Neese - Selected Publications#

September 20th, 2018, Web of Science:
- 523 publications
- 31682 Citations
- H-index 92 (Google Scholar H-index 104)
- 2015 among the Thomson-Reuter top 1% cited chemists world-wide

(1) Neese, F. High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad
Angew. Chem.-Inte. Ed. 2017, 56, 11003-11010.

(2) Kubas, A.; Berger, D.; Oberhofer, H.; Maganas, D.; Reuter, K.; Neese, F. Surface Adsorption Energetics Studied with "Gold Standard" Wave Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110) J. Phys. Chem. Letters 2016, 7, 4207-4212.

(3) Sharma, S.; Sivalingam, K.; Neese, F.; Chan, G. K. L. Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics Nature Chemistry 2014, 6, 927-933.

(4) Riplinger, C.; Pinski, P.; Becker, U.; Valeev, E. F.; Neese, F. Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory J. Chem. Phys. 2016, 144.

(5) Krahe, O.; Bill, E.; Neese, F. Decay of Iron(V) Nitride Complexes By a N-N Bond-Coupling Reaction in Solution: A Combined Spectroscopic and Theoretical Analysis Angew. Chem.-Int. Ed. 2014, 53, 8727-8731.

(6) Cox, N.; Retegan, M.; Neese, F.; Pantazis, D. A.; Boussac, A.; Lubitz, W. Electronic structure of the oxygenevolving complex in photosystem II prior to O-O bond formation Science 2014, 345, 804-808.

(7) Zadrozny, J. M.; Xiao, D. J.; Atanasov, M.; Long, G. J.; Grandjean, F.; Neese, F.; Long, J. R. Magnetic blocking in a linear iron(I) complex Nature Chemistry 2013, 5, 577-581.

(8) Pantazis, D. A.; Ames, W.; Cox, N.; Lubitz, W.; Neese, F. Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen-Evolving Complex of Photosystem II in the S2 State Angew. Chem.-Int. Ed. 2012, 51, 9935-9940.

(9) Neese, F.; Pantazis, D. A. What is not required to make a single molecule magnet Faraday Discussions 2011, 148, 229-238.

(10) Lancaster, K. M.; Roemelt, M.; Ettenhuber, P.; Hu, Y. L.; Ribbe, M. W.; Neese, F.; Bergmann, U.; DeBeer, S. X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor Science 2011, 334, 974-977.