Frank Neese - Dissemin

Papers authored by Frank Neese

This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2011 Panida Surawatanawong, Stephen Sproules, Frank Neese

, Karl Wieghardt

Electronic Structures and Spectroscopy of the Electron Transfer Series [Fe(NO)L2]z(z= 1+, 0, 1–, 2–,3–; L = Dithiolene)

Upload

This paper is available in a repository.

Kyle M. Lancaster, Michael Roemelt, Patrick Ettenhuber, Yilin Hu, Markus W. Ribbe, Frank Neese

, Uwe Bergmann, Serena DeBeer

X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor

Download from www.ncbi.nlm.nih.gov

This paper was not found in any repository, but could be made available legally by the author.

Christoph Riplinger, Frank Neese

The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study

Upload

Ryan E. Cowley, Gemma J. Christian, William W. Brennessel

, Frank Neese

, Patrick L. Holland

A Reduced (β-Diketiminato)iron Complex with End-On and Side-On Nitriles: Strong Backbonding or Ligand Non-Innocence?

Upload

Jean-Baptiste Rota, Stefan Knecht, Timo Fleig, Dmitry Ganyushin, Trond Saue, Frank Neese

, Hélène Bolvin

Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods.

Download from www.researchgate.net

Jens Antony, Stefan Grimme, Dimitrios G. Liakos, Frank Neese

Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods

Upload

Nicholas Cox, William Ames, Boris Epel, Leonid V. Kulik, Leonid Rapatskiy, Frank Neese

, Johannes Messinger, Karl Wieghardt, Wolfgang Lubitz

Electronic Structure of a Weakly Antiferromagnetically Coupled MnIIMnIIIModel Relevant to Manganese Proteins: A Combined EPR,55Mn-ENDOR, and DFT Study

Upload

Martha A. Beckwith, Michael Roemelt, Marie-Noëlle Collomb

, Carole DuBoc

, Tsu-Chien Weng, Uwe Bergmann, Pieter Glatzel, Frank Neese

, Serena DeBeer

Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions

Upload

Mihail Atanasov, Dmitry Ganyushin, Dimitrios A. Pantazis

, Kantharuban Sivalingam, Frank Neese

Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes

Download from doc.rero.ch

Frank Neese

The ORCA program system

Upload

Rémi Maurice, Kanthen Sivalingam, Dmitry Ganyushin, Nathalie Guihéry, Coen de Graaf, Frank Neese

Theoretical determination of the zero-field splitting in copper acetate monohydrate.

Upload

Marcello Gennari, Jacques Pécaut, Serena DeBeer, Frank Neese

, Marie-Noëlle Collomb

, Carole Duboc

A Fully Delocalized Mixed-Valence Bis-μ(Thiolato) Dicopper Complex: A Structural and Functional Model of the Biological CuA Center

Upload

Frank Neese

, Dimitrios G. Liakos, Shengfa Ye

Upload

Dimitrios G. Liakos, Frank Neese

Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)2+Core Revisited

Upload

M. Atanasov, B. Delley, F. Neese

, P. L. Tregenna-Piggott, M. Sigrist

Theoretical Insights into the Magnetostructural Correlations in Mn3-Based Single-Molecule Magnets

Upload

Dimitrios A. Pantazis

, Frank Neese

All-Electron Scalar Relativistic Basis Sets for the Actinides

Upload

This paper is made freely available by the publisher.

Shengfa Ye, Frank Neese

Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state

Download from doi.org

Andreas Hansen, Dimitrios G. Liakos, Frank Neese

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals

Upload

Christian Kollmar, Frank Neese

The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methods

Upload

Frank Neese

, Dimitrios Pantazis

, William Ames, Vera Krewald, Michael Romelt, Patrick Ettenhuber, Serena DeBeer

Chemical energy conversion in biology: Recent theoretical results on the active sites of nitrogenase and photosystem II

Upload

Missing publications? Search for publications with a matching author name.

Researcher

Statistics

Refine

Papers authored by Frank Neese