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Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals

The Journal of chemical physics, 2020-08, Vol.153 (5), p.054105-054105

2020

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

The Journal of chemical physics, 2001-12, Vol.115 (24), p.11080-11096

Neese, Frank

2001

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One-electron contributions to the g-tensor for second-order Douglas-Kroll-Hess theory

The Journal of chemical physics, 2012-09, Vol.137 (9), p.094102-094102

2012

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Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study

New journal of physics, 2009-01, Vol.11 (1), p.015001

2009

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Laboratory characterization and astrophysical detection of vibrationally excited states of vinyl cyanide in Orion-KL

Astronomy and astrophysics (Berlin), 2014-12, Vol.572, p.1-39

2014

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Multi‐task tracking and classification with an adaptive radar

IET radar, sonar & navigation, 2022-04, Vol.16 (4), p.692-703

2022

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Calculating Absorption Shifts for Retinal Proteins: Computational Challenges

The journal of physical chemistry. B, 2005-03, Vol.109 (8), p.3606-3615

2005

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Mössbauer and computational investigation of a functional [NiFe] hydrogenase model complex

Chemical communications (Cambridge, England), 2015-02, Vol.51 (11), p.2099-2102

2015

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Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations

The Journal of chemical physics, 2005-01, Vol.122 (3), p.34107-34107

Neese, Frank

2005

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Compact Submillimeter/Terahertz Gas Sensor With Efficient Gas Collection, Preconcentration, and ppt Sensitivity

IEEE sensors journal, 2012-08, Vol.12 (8), p.2565-2574

2012

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Spin Interaction in Octahedral Zinc Complexes of Mono- and Diradical Schiff and Mannich Bases

Inorganic chemistry, 2010-01, Vol.49 (2), p.646-658

2010

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

The Journal of chemical physics, 2011-09, Vol.135 (11), p.114106-114106-13

2011

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Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems

The Journal of physics and chemistry of solids, 2004-04, Vol.65 (4), p.781-785

Neese, Frank

2004

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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

Journal of computational chemistry, 2003-11, Vol.24 (14), p.1740-1747

Neese, Frank

2003

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A spectroscopy oriented configuration interaction procedure

The Journal of chemical physics, 2003-11, Vol.119 (18), p.9428-9443

Neese, Frank

2003

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

The Journal of chemical physics, 2003-03, Vol.118 (9), p.3939-3948

Neese, Frank

2003

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Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties

Current opinion in chemical biology, 2003-02, Vol.7 (1), p.125-135

Neese, Frank

2003

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Electronic Structure of Activated Bleomycin: Oxygen Intermediates in Heme versus Non-Heme Iron

Journal of the American Chemical Society, 2000-11, Vol.122 (47), p.11703-11724

2000

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Control of electronic properties of triphenylene by substitution

Organic electronics, 2012, Vol.13 (1), p.71-83

2012

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Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II

Journal of inorganic biochemistry, 2019-10, Vol.199, p.110797-110797, Article 110797

2019

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Die Fortschritte der Physik im Jahre: [1846-1918]. 1878, Jahrgang 34

Neesen, F

2021

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EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F

Biochemical Society transactions, 2005-02, Vol.33 (Pt 1), p.7

2005

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Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-02, Vol.110 (6), p.2235-2245

2006

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Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-05, Vol.105 (17), p.4290-4299

Neese, Frank

2001

Volltextzugriff (PDF)

Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio study

Inorganic chemistry, 2005-07, Vol.44 (15), p.5345-5360

2005

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Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals

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

One-electron contributions to the g-tensor for second-order Douglas-Kroll-Hess theory

Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study

Laboratory characterization and astrophysical detection of vibrationally excited states of vinyl cyanide in Orion-KL

Multi‐task tracking and classification with an adaptive radar

Calculating Absorption Shifts for Retinal Proteins: Computational Challenges

Mössbauer and computational investigation of a functional [NiFe] hydrogenase model complex

Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations

Compact Submillimeter/Terahertz Gas Sensor With Efficient Gas Collection, Preconcentration, and ppt Sensitivity

Spin Interaction in Octahedral Zinc Complexes of Mono- and Diradical Schiff and Mannich Bases

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

Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

A spectroscopy oriented configuration interaction procedure

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

Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties

Electronic Structure of Activated Bleomycin: Oxygen Intermediates in Heme versus Non-Heme Iron

Control of electronic properties of triphenylene by substitution

Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II

Die Fortschritte der Physik im Jahre: [1846-1918]. 1878, Jahrgang 34

EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F

Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS)

Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes

Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio study

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