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Frank Neese (1967-)

Chemiker

Name	Frank Neese
Time	1967- (Date of birth and death)
Place	Deutschland
Gender	männlich
Academic degree	Prof. Dr.
Profession	Chemiker (characteristic profession) Biologe
Source	Leibniz-Preis 2012; seit 2018 Direktor, Max-Planck-Institut für Kohlenforschung; seit 2013 Honorarprofessor, Rheinische Friedrich-Wilhelms-Universität Bonn; 2011-2017 Direktor, MPI für Bioanorganische Chemie; heute: MPI CEC; 2008-2011 Max-Planck-Fellow, MPI für Bioanorganische Chemie; heute: MPI CEC; 2006-2011 Professor und Chair für Theoretische Chemie, Universität Bonn; 2001-2006 Wissenschaftler am MPI für Bioanorganische Chemie; heute: MPI CEC; 2001 Habilitation Bioanorganische und Theoretische Chemie, Universität Konstanz; 1997-1999 Postdoc, Stanford University (mit Prof. E. I. Solomon) Homepage: https://www.kofo.mpg.de/de/forschung/molekulare-theorie-und-spektroskopie (Stand: 31.01.2020)
Record type	Person
GND-Identifier	17309600X
Record ID	17309600X
Involved in show all A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy Elucidation of the exchange interaction in photoexcited three-spin systems – a second-order perturbational approach Multiscale simulations of excited states and redox properties of biomolecular systems Exchange Interactions and Magnetic Properties of a Molecular Mn 18 ‐Ring Complex Calculation of exchange couplings in the electronically excited state of molecular three-spin systems Efficient approximations for the ab initio calculation of nuclear magnetic resonance shielding tensors Electronic Structure Studies of Iron-Sulfur Clusters: from Model Compounds to the Active Site of Nitrogenase Coexistence of Two Different Distorted Octahedral [MnF 6 ] 3− Sites in K 3 [MnF 6 ]: Manifestation in Spectroscopy and Magnetism About chemical trends in transition metal complexes Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(i)-viologen dyad assemblies Probing Magnetic Excitations in Co II Single‐Molecule Magnets by Inelastic Neutron Scattering Probing Magnetic Excitations in Co II Single‐Molecule Magnets by Inelastic Neutron Scattering Front Cover: Probing Magnetic Excitations in Co II Single‐Molecule Magnets by Inelastic Neutron Scattering (Eur. J. Inorg. Chem. 8/2019) Conversion of a Fleeting Open‐Shell Iron Nitride into an Iron Nitrosyl London Dispersion Interactions in Pnictogen Cations (ECl 2) + and (E=E) 2+ (E=P, As, Sb) Supported by Anionic N ‐Heterocyclic Carbenes Cover Feature: London Dispersion Interactions in Pnictogen Cations (ECl 2) + and (E=E) 2+ (E=P, As, Sb) Supported by Anionic N ‐Heterocyclic Carbenes (Chem. Eur. J. 71/2018) The (U 2 F 12) 2− Anion of Sr (U 2 F 12) The (U 2 F 12) 2− Anion of Sr (U 2 F 12) Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study Vollautomatisierte quantenchemische Berechnung von Spin‐Spin‐ gekoppelten magnetischen Kernspinresonanzspektren Kombination von hochwertiger Spektroskopie, Quantenchemie und Katalyse: nicht nur eine Modeerscheinung Elektronische Struktur und magnetische Anisotropie eines ungesättigten Cyclopentadienyleisen (I)‐Komplexes mit 15 Valenzelektronen Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra High‐Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron (I) Complex with 15 Valence Electrons Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T) A realistic in silico model for structure/function studies of molybdenum–copper CO dehydrogenase Molybdenum L‐Edge XAS Spectra of MoFe Nitrogenase † Molybdenum L-edge XAS spectra of MoFe nitrogenase The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry Identification of a spin-coupled Mo(III) in the nitrogenase iron-molybdenum cofactor Chemical Energy Storage Spectroscopy and photochemistry of transition metal complexes : a quantum chemical study What is not required to make a single molecule magnet Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis Efficient and accurate local approximations to coupled-electron pair approaches : an attempt to revive the pair natural orbital method Latest developments and applications of double-hybrid density functionals Metal and ligand hyperfine couplings in transition metal complexes : the effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory Electronic structure and spectroscopy of novel copper chromophores in biology

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Katalog der Deutschen Nationalbibliothek

Frank Neese (1967-)

A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy

A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy

Elucidation of the exchange interaction in photoexcited three-spin systems – a second-order perturbational approach

Multiscale simulations of excited states and redox properties of biomolecular systems

Exchange Interactions and Magnetic Properties of a Molecular Mn 18 ‐Ring Complex

Calculation of exchange couplings in the electronically excited state of molecular three-spin systems

Efficient approximations for the ab initio calculation of nuclear magnetic resonance shielding tensors

Electronic Structure Studies of Iron-Sulfur Clusters: from Model Compounds to the Active Site of Nitrogenase

Coexistence of Two Different Distorted Octahedral [MnF 6 ] 3− Sites in K 3 [MnF 6 ]: Manifestation in Spectroscopy and Magnetism

About chemical trends in transition metal complexes

Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis

Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(i)-viologen dyad assemblies

Probing Magnetic Excitations in Co II Single‐Molecule Magnets by Inelastic Neutron Scattering

Probing Magnetic Excitations in Co II Single‐Molecule Magnets by Inelastic Neutron Scattering

Front Cover: Probing Magnetic Excitations in Co II Single‐Molecule Magnets by Inelastic Neutron Scattering (Eur. J. Inorg. Chem. 8/2019)

Conversion of a Fleeting Open‐Shell Iron Nitride into an Iron Nitrosyl

London Dispersion Interactions in Pnictogen Cations (ECl 2) + and (E=E) 2+ (E=P, As, Sb) Supported by Anionic N ‐Heterocyclic Carbenes

Cover Feature: London Dispersion Interactions in Pnictogen Cations (ECl 2) + and (E=E) 2+ (E=P, As, Sb) Supported by Anionic N ‐Heterocyclic Carbenes (Chem. Eur. J. 71/2018)

The (U 2 F 12) 2− Anion of Sr (U 2 F 12)

The (U 2 F 12) 2− Anion of Sr (U 2 F 12)

Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study

Vollautomatisierte quantenchemische Berechnung von Spin‐Spin‐ gekoppelten magnetischen Kernspinresonanzspektren

Kombination von hochwertiger Spektroskopie, Quantenchemie und Katalyse: nicht nur eine Modeerscheinung

Elektronische Struktur und magnetische Anisotropie eines ungesättigten Cyclopentadienyleisen (I)‐Komplexes mit 15 Valenzelektronen

Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra

High‐Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad

Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron (I) Complex with 15 Valence Electrons

Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

A realistic in silico model for structure/function studies of molybdenum–copper CO dehydrogenase

Molybdenum L‐Edge XAS Spectra of MoFe Nitrogenase †

Molybdenum L-edge XAS spectra of MoFe nitrogenase

The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry

Identification of a spin-coupled Mo(III) in the nitrogenase iron-molybdenum cofactor

Chemical Energy Storage

Spectroscopy and photochemistry of transition metal complexes : a quantum chemical study

What is not required to make a single molecule magnet

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

Efficient and accurate local approximations to coupled-electron pair approaches : an attempt to revive the pair natural orbital method

Latest developments and applications of double-hybrid density functionals

Metal and ligand hyperfine couplings in transition metal complexes : the effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory

Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory

Electronic structure and spectroscopy of novel copper chromophores in biology