Participate Awardees

9 hits in 0.041 sec.

A spectroscopy oriented configuration interaction procedure; 18 [Score: 100%]
Author / Editor: Neese, Frank |  Place of publication: Melville, NY |  Publisher: American Institute of Physics |  Year of Publication: 2003 | 16 s.
Journal / Series / Collection: The journal of chemical physics; 119
Subject Area: Physik
[External link] Calculation of zero-field splittings, g-values, and the relativistic nephelauxetic effect in transition metal complexes : application to high-spin ferric complexes; 26 [Score: 100%]
Author / Editor: Neese, Frank; Solomon, Edward I. |  Place of publication: Washington, DC |  Publisher: American Chemical Society |  Year of Publication: 1998
Journal / Series / Collection: Inorganic chemistry; 37
Subject Area: Chemie und Pharmazie
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis; 6 [Score: 100%]
Author / Editor: Neese, Frank; Hansen, Andreas; Liakos Dimitrios |  Place of publication: Melville, NY |  Publisher: American Institute of Physics |  Year of Publication: 2009 | 15 s.
Journal / Series / Collection: The journal of chemical physics; 131
Subject Area: Physik; Chemie und Pharmazie
Efficient and accurate local approximations to coupled-electron pair approaches : an attempt to revive the pair natural orbital method; 11 [Score: 100%]
Author / Editor: Neese, Frank; Hansen, Andreas; Wennmohs, Frank |  Place of publication: Melville, NY |  Publisher: American Institute of Physics |  Year of Publication: 2009 | 18 s.
Journal / Series / Collection: The journal of chemical physics; 130
Subject Area: Physik; Chemie und Pharmazie
Metal and ligand hyperfine couplings in transition metal complexes : the effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory; 9 [Score: 100%]
Author / Editor: Neese, Frank |  Place of publication: Melville, NY |  Publisher: American Institute of Physics |  Year of Publication: 2003 | 10 s.
Journal / Series / Collection: The journal of chemical physics; 118
Subject Area: Physik
[External link] Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory [Score: 100%]
Author / Editor: Neese, Frank |  Place of publication: New York, NY [u.a.] |  Publisher: Elsevier |  Year of Publication: 2002
Journal / Series / Collection: Inorganica chimica acta; 337
Subject Area: Chemie und Pharmazie
Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory; 24 [Score: 100%]
Author / Editor: Neese, Frank |  Place of publication: Melville, NY |  Publisher: American Institute of Physics |  Year of Publication: 2001 | 17 s.
Journal / Series / Collection: The journal of chemical physics; 115
Subject Area: Chemie und Pharmazie; Physik
[External link] Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of photosystem II : protonation states and magnetic interactions; 49 [Score: 100%]
Author / Editor: Ames, William; Neese, Frank |  Place of publication: Washington, DC |  Publisher: American Chemical Society |  Year of Publication: 2011
Journal / Series / Collection: Journal of the American Chemical Society; 133
Subject Area: Chemie und Pharmazie
What is not required to make a single molecule magnet [Score: 100%]
Author / Editor: Neese, Frank; Pantazis, Dimitrios A. |  Place of publication: Cambridge |  Publisher: Royal Society of Chemistry |  Year of Publication: 2011 | 10 s.
Journal / Series / Collection: Spectroscopy, theory and mechanism in bioinorganic chemistry (Faraday discussions, Vol. 148)
Subject Area: Chemie und Pharmazie; Physik