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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor
Kyle M. Lancaster et al.
SCIENCE (2011)
Matrix elements of spin-dependent one-electron operators between bonded functions
Rolf Manne et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Ionization energies of water from PNO-CI calculations
Wilfried Meyer
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Insights into the orbital invariance problem in state-specific multireference coupled cluster theory
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
Dmitry Ganyushin et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
Simone Kossmann et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method
Simone Kossmann et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases
Steven Vancoillie et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
Nicole Lee et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Accurate Theoretical Chemistry with Coupled Pair Models
Frank Neese et al.
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Frank Neese et al.
CHEMICAL PHYSICS (2009)
Comparison of two efficient approximate Hartee-Fock approaches
Simone Kossmann et al.
CHEMICAL PHYSICS LETTERS (2009)
Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes
Mahesh Sundararajan et al.
DALTON TRANSACTIONS (2009)
Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mossbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals
Michael Roemelt et al.
INORGANIC CHEMISTRY (2009)
Local correlation calculations using standard and renormalized coupled-cluster approaches
Wei Li et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene
Martin Kleinschmidt et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
George H. Booth et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics
Frank Neese et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
All-Electron Scalar Relativistic Basis Sets for the Lanthanides
Dimitrios A. Pantazis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Calculation of Electronic g-Tensors using Coupled Cluster Theory
Juergen Gauss et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Interaction of Radical Pairs Through-Bond and Through-Space: Scope and Limitations of the Point-Dipole Approximation in Electron Paramagnetic Resonance Spectroscopy
Christoph Riplinger et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Theoretical spectroscopy and its impact on experiment - in honour of Sigrid D. Peyerimhoff
C. M. Marian et al.
CHEMICAL PHYSICS (2008)
A comparative study of single reference correlation methods of the coupled-pair type
Frank Wennmohs et al.
CHEMICAL PHYSICS (2008)
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
Serena DeBeer George et al.
INORGANICA CHIMICA ACTA (2008)
First-principles calculations of magnetic circular dichroism spectra
Dmitry Ganyushin et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
All-electron scalar relativistic basis sets for third-row transition metal atoms
Dimitrios A. Pantazis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory
Serena DeBeer George et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Hartree-Fock exchange fitting basis sets for H to Rn
Florian Weigend
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory
Frank Neese
JOURNAL OF CHEMICAL PHYSICS (2007)
Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy
Taras Petrenko et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Double-hybrid density functional theory for excited electronic states of molecules
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Characterization of a genuine lron(V)-nitrido species by nuclear resonant vibrational spectroscopy coupled to density functional calculations
Taras Petrenko et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Analytic derivatives for perturbatively corrected double hybrid density functionals: Theory, implementation, and applications
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
First-principles calculation of nuclear resonance vibrational spectra
Taras Petrenko et al.
HYPERFINE INTERACTIONS (2007)
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
Frank Neese et al.
COORDINATION CHEMISTRY REVIEWS (2007)
Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions
Frank Neese
MOLECULAR PHYSICS (2007)
Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations
Kallol Ray et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicalss - A density functional and ab initio study
Sebastian Sinnecker et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: A case study
Frank Neese
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
First-principles calculations of zero-field splitting parameters
Dmitry Ganyushin et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Vibrational markers for the open-shell character of transition metal bis-dithiolenes: An infrared, resonance Raman, and quantum chemical study
T Petrenko et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods
Frank Neese
JOURNAL OF INORGANIC BIOCHEMISTRY (2006)
SPOCK.CI: A multireference spin-orbit configuration interaction method for large molecules
M Kleinschmidt et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
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)
S Sinnecker et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations
F Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Efficient generation of matrix elements for one-electron spin-orbit operators
M Kleinschmidt et al.
CHEMICAL PHYSICS (2005)
Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mossbauer spectra
S Sinnecker et al.
INORGANIC CHEMISTRY (2005)
The electronic structure of the isoelectronic, square-planar complexes [FeII(L)2]2- and [CoIII(LBu)2]- (L2- and (LBu)2- = benzene-1,2-dithiolates):: An experimental and density functional theoretical study
K Ray et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations -: art. no. 034107
F Neese
JOURNAL OF CHEMICAL PHYSICS (2005)
Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations
M Schütz et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Doubly hybrid meta DFT: New multi-coefficient correlation and density functional methods for thermochemistry and thermochemical kinetics
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Sum-over-states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes.: A case study
F Neese
MAGNETIC RESONANCE IN CHEMISTRY (2004)
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
F Neese
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
A spectroscopy oriented configuration interaction procedure
F Neese
JOURNAL OF CHEMICAL PHYSICS (2003)
Correlated ab initio calculation of electronic g-tensors using a sum over states formulation
F Neese
CHEMICAL PHYSICS LETTERS (2003)
Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin-orbit coupling as studied by coupled perturbed Kohn-Sham theory
F Neese
JOURNAL OF CHEMICAL PHYSICS (2003)
n-electron valence state perturbation theory:: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Prediction and interpretation of the 57Fe isomer shift in Mossbauer spectra by density functional theory
F Neese
INORGANICA CHIMICA ACTA (2002)
Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals
F Neese et al.
CHEMICAL PHYSICS LETTERS (2002)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Linear scaling local correlation approach for solving the coupled cluster equations of large systems
SH Li et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree-Fock and Kohn-Sham theory
F Neese
JOURNAL OF CHEMICAL PHYSICS (2001)
N-electron valence state perturbation theory:: a fast implementation of the strongly contracted variant
C Angeli et al.
CHEMICAL PHYSICS LETTERS (2001)
Introduction of n-electron valence states for multireference perturbation theory
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Theoretical study of ligand superhyperfine structure. Application to Cu(II) complexes
F Neese
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Electronic structure of activated bleomycin: Oxygen intermediates in heme versus non-heme iron
F Neese et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Local perturbative triples correction (T) with linear cost scaling
M Schütz et al.
CHEMICAL PHYSICS LETTERS (2000)
Robust and variational fitting
BI Dunlap
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)