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List of works by Frank Neese

2,3,5,6-Tetrafluorophenylnitren-4-yl: electron paramagnetic resonance spectroscopic characterization of a quartet-ground-state nitreno radical

scientific article published on 8 March 2008

3,4,5,6-Tetrafluorophenylnitren-2-yl: A Ground-State Quartet Triradical

article published in 2010

<sup>57</sup>Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

scientific article published on 01 November 2020

A Comparative Study of a Triphenylene Tricarbonyl Chromium Complex and Its Uncoordinated Arene Ligand on the Ag(111) Surface: Influence of the Complexation on the Adsorption

A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes

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

article

A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water

scientific article published on 13 September 2021

A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation

article

A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method

scientific article published on 01 July 2015

A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions

A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di- and Trivalent Hexaquo−Chromium Complexes

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

A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study.

scientific article published on 18 September 2017

A Series of Iron Nitrosyl Complexes {Fe-NO}6-9 and a Fleeting {Fe-NO}10 Intermediate en Route to a Metalacyclic Iron Nitrosoalkane

scientific article published on 17 October 2019

A Structurally Characterized Nonheme Cobalt-Hydroperoxo Complex Derived from Its Superoxo Intermediate via Hydrogen Atom Abstraction

scientific article published on 11 October 2016

A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy ⬇️

scientific article published on May 28, 2013

A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO x

scientific article published on 30 June 2017

A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(iii) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit

A comparative study of single reference correlation methods of the coupled-pair type

article by Frank Wennmohs & Frank Neese published January 2008 in Chemical Physics

A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

article by Frank Neese published 5 July 2006 in Journal of Biological Inorganic Chemistry

A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states

scientific article published on 01 April 2019

A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications

scientific article published in December 2017

A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding.

scientific article published on 17 November 2015

A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier

scientific article

A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors

scientific article

A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation

scientific article

A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state

scientific article published in Science

A metal-metal bond in the light-induced state of [NiFe] hydrogenases with relevance to hydrogen evolution

scientific article

A near-linear scaling equation of motion coupled cluster method for ionized states

scientific article published on 01 June 2018

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

scientific article published in April 2017

A new quantum chemical approach to the magnetic properties of oligonuclear transition-metal complexes: application to a model for the tetranuclear manganese cluster of photosystem II.

scientific article published in January 2009

A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function

scientific article published on 23 February 2019

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

scientific article

A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism.

scientific article published in June 2017

A spectroscopy oriented configuration interaction procedure

A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(ii) complexes with single-molecule magnet behavior

article

A theoretical study of zero-field splitting in Fe(IV)S6 (S=1) and Fe(III)S6 (S=1/2) core complexes, [FeIV(Et2dtc)3−n(mnt)n](n−1)− and [FeIII(Et2dtc)3−n(mnt)n]n− (n=0, 1, 2, 3): The origin of the magnetic anisotropy

A toolchain for the automatic generation of computer codes for correlated wavefunction calculations

scientific article published on 13 June 2017

A trans-1,2 End-On Disulfide-Bridged Iron-Tetracarbene Dimer and Its Electronic Structure.

scientific article published on 7 October 2015

A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry

scientific article published on 11 April 2016

A vertebrate-type ferredoxin domain in the Na+-translocating NADH dehydrogenase from Vibrio cholerae

scientific article published on 3 May 2005

A well-defined terminal vanadium(III) oxo complex

scientific article published on 6 August 2014

Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes.

scientific article published on 14 July 2017

Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture†

article

Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals

scientific article published on 28 June 2018

Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in MnIITransition Metal Complexes

article published in 2008

Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation

Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory

scientific article published on 26 June 2019

Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

article

Accurate Spin-State Energetics for Aryl Carbenes

scientific article published on 28 August 2018

Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory

scientific article published on 01 July 2018

Accurate theoretical chemistry with coupled pair models

scientific article

Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems

scientific article

Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation

scientific article

Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

All-Electron Scalar Relativistic Basis Sets for the Actinides

article published in 2011

All-Electron Scalar Relativistic Basis Sets for the Lanthanides

All-electron basis sets for heavy elements

All-electron scalar relativistic basis sets for the 6p elements

All-electron scalar relativistic basis sets for the elements Rb-Xe

scientific article published on 02 June 2020

Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer

scientific article

An Octahedral Coordination Complex of Iron(VI)

scientific article published in Science

An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory

scientific article published on 01 June 2020

An efficient and near linear scaling pair natural orbital based local coupled cluster method

scientific article published in January 2013

An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials

scientific article published on 01 September 2018

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

scientific article published in November 2003

An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional

scientific article published in August 2011

An overlap fitted chain of spheres exchange method.

scientific article published in October 2011

An unusal case of facile non-degenerate P-C bond making and breaking

scientific article published on 5 April 2012

An unusual stable mononuclear Mn(III) bis-terpyridine complex exhibiting Jahn-Teller compression: electrochemical synthesis, physical characterisation and theoretical study

scientific article

Analysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes: Correlated Ab Initio and Density Functional Investigation of [Ni(LISQ)2] (LISQ=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-))

article

Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy

scientific article published in October 2007

Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes

article

Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions

Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications

scientific article

Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

article published in 2016

Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)

scientific article published on 01 April 2019

Approximate second-order SCF convergence for spin unrestricted wavefunctions

article published in 2000

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction

scientific article published in 2021

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation

scientific article published in 2021

Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method

scientific article published on 12 June 2017

Artificial photosynthesis: understanding water splitting in nature

scientific article

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

article by Frank Neese et al published 10 November 2009 in Journal of Chemical Theory and Computation

Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies

scientific article published on 31 July 2013

Automatic Generation of Auxiliary Basis Sets.

scientific article published on 22 December 2016

Automatic active space selection for the similarity transformed equations of motion coupled cluster method.

scientific article published in February 2017

Azurin as a Protein Scaffold for a Low-coordinate Nonheme Iron Site with a Small-molecule Binding Pocket

scientific article

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

scientific article published on 06 September 2016

Bio-inspired mechanistic insights into CO₂ reduction

scientific article

Bioinorganic Reaction Mechanisms: From High-Valent Iron to Bioorganometallic Chemistry

scholarly article by Leonardo D. Slep & Frank Neese published 7 July 2003 in Angewandte Chemie International Edition

Biological water oxidation

scientific article

Bis(alpha-diimine)nickel complexes: molecular and electronic structure of three members of the electron-transfer series [Ni(L)(2)](z)() (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A combined experimental and theoretical stu

scientific article published on 27 May 2007

Calcium and heterometallic manganese-calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations

scientific article published in July 2015

Calculating absorption shifts for retinal proteins: computational challenges.

scientific article published in March 2005

Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound

scientific article published in March 2004

Calculation of Electronicg-Tensors using Coupled Cluster Theory†

Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes

scientific article published on December 1998

Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations

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).

scientific article published in February 2006

Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory

scientific article published in October 2007

Calibration of Modern Density Functional Theory Methods for the Prediction of57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

article published in 2009

Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra

Carboxylate binding in copper histidine complexes in solution and in zeolite Y: X- and W-band pulsed EPR/ENDOR combined with DFT calculations

scientific article published in September 2004

Catalysis via homolytic substitutions with C-O and Ti-O bonds: oxidative additions and reductive eliminations in single electron steps

scientific article published in November 2009

Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes

scientific article published on 23 August 2018

Chapter 4. Quantum Chemical Approaches to Spin-Hamiltonian Parameters

Chapter 5. Theoretical Spectroscopies of Iron-Containing Enzymes and Biomimetics

Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency (17)O-Hyperfine EPR Spectroscopies and Density Functional Theory.

scientific article published on 30 July 2015

Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations

article

Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory

scientific article published on 26 September 2018

Chemical applications carried out by local pair natural orbital based coupled-cluster methods

scientific article published on 27 March 2014

Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers

scientific article published on 29 January 2019

Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems

scientific article published on 07 January 2021

Cobalt Phosphino-α-Iminopyridine-Catalyzed Hydrofunctionalization of Alkenes: Catalyst Development and Mechanistic Analysis

article

Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)].

scientific article published in January 2018

Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2).

scientific article published in January 2018

Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure

scientific article published in February 2014

Comparison and combination of “direct” and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories

Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations

scientific article published on 23 April 2021

Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+

Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+

scientific article published on 01 May 2004

Comparison of fully internally and strongly contracted multireference configuration interaction procedures

scientific article published in August 2016

Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2-/1- molecules

scientific article published on 01 March 2019

Comparison of two efficient approximate Hartee–Fock approaches

Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems

scientific article published on 30 December 2019

Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double Hybrid DFT and MP2

scientific article published on 23 September 2020

Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach

scientific article published on 09 August 2019

Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere

article by Mario Kampa et al published 5 October 2012 in Journal of Biological Inorganic Chemistry

Configuration interaction calculation of electronicg tensors in transition metal complexes

Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study

scientific article

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II.

scientific article published on 30 July 2013

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

scientific article published on 22 October 2019

Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

scientific article published on 21 December 2016

Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.).

scientific article published on September 2014

Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method

Correlated ab initio calculation of electronic g-tensors using a sum over states formulation

Correlated wavefunction methods in bioinorganic chemistry

article published in 2011

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions ⬇️

Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

Cover Feature: London Dispersion Interactions in Pnictogen Cations [ECl2 ]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N -Heterocyclic Carbenes (Chem. Eur. J. 71/2018)

Cryoreduction of the NO-adduct of taurine:alpha-ketoglutarate dioxygenase (TauD) yields an elusive {FeNO}(8) species

scientific article published on April 2010

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

scientific article published in 2021

Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties

article

Decay of iron(V) nitride complexes by a N-N bond-coupling reaction in solution: a combined spectroscopic and theoretical analysis

scientific article

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

scientific article published on 26 August 2016

Definition of Magneto-Structural Correlations for the MnIIIon

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

article by Frank Neese published April 2004 in Journal of Physics and Chemistry of Solids

Density functional theory

scientific article

Deoxygenation of Coordinated Oxaphosphiranes: A New Route to PC Double-Bond Systems

Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformation

scientific article published in March 2013

Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations

scientific article published in January 2007

Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

scientific article published on 01 April 2020

Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin

scientific article published on 20 January 2012

Detailed Spectroscopic and Theoretical Studies on [Fe(EDTA)(O2)]3-: Electronic Structure of the Side-on Ferric−Peroxide Bond and Its Relevance to Reactivity

article

Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes

scientific article

Detection of the water-binding sites of the oxygen-evolving complex of Photosystem II using W-band 17O electron-electron double resonance-detected NMR spectroscopy

scientific article

Determination of the g-tensors and their orientations for cis,trans-(L-N2S2)Mo(V)OX (X = Cl, SCH2Ph) by single-crystal EPR spectroscopy and molecular orbital calculations

scientific article published in March 2005

Dimanganese catalase—spectroscopic parameters from broken-symmetry density functional theory of the superoxidized MnIII/MnIV state

article by Sebastian Sinnecker et al published 14 April 2005 in Journal of Biological Inorganic Chemistry

Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol.

scientific article published on 29 June 2015

Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni(II)Se4 Coordination Complex

scientific article

Direct detection and characterization of chloride in the active site of the low-pH form of sulfite oxidase using electron spin echo envelope modulation spectroscopy, isotopic labeling, and density functional theory calculations

scientific article published on June 2009

Dispersion Forces Drive the Formation of Uranium-Alkane Adducts

scientific article published on 13 January 2020

Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters

scientific article published on 14 July 2015

Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexes.

scientific article published in April 2014

Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains

Domain-Based Local Pair Natural Orbital Version of Mukherjee's State-Specific Coupled Cluster Method

scientific article published on 18 January 2018

Double-hybrid density functional theory for excited electronic states of molecules

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

scientific article published on 01 August 2020

Dynamic Hydrogen-Bonding Network in the Distal Pocket of the Nitrosyl Complex of Pseudomonas aeruginosa cd1Nitrite Reductase

scientific article published on 10 February 2011

ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase

scientific article published on 16 October 2012

EPR and Quantum Chemical Investigation of a Bioinspired Hydrogenase Model with a Redox-Active Ligand in the First Coordination Sphere

article

EPR spectroscopy of a family of Cr(III) 7M(II) (M = Cd, Zn, Mn, Ni) "wheels": studies of isostructural compounds with different spin ground states.

scientific article published in January 2009

EPR/ENDOR and Theoretical Study of the Jahn-Teller-Active [HIPTN3N]MoVL Complexes (L = N-, NH).

scientific article published in June 2017

Effect of Ca2+/Sr2+ substitution on the electronic structure of the oxygen-evolving complex of photosystem II: a combined multifrequency EPR, 55Mn-ENDOR, and DFT study of the S2 state

scientific article published on 22 February 2011

Effect of Ca2+/Sr2+Substitution on the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II: A Combined Multifrequency EPR,55Mn-ENDOR, and DFT Study of the S2State

article

Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes

Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study

scientific article published on 13 December 2018

Effect of N-Methylation of Macrocyclic Amine Ligands on the Spin State of Iron(III): A Tale of Two Fluoro Complexes

article

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

scientific article published on 30 December 2019

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

scientific article published on 2 July 2010

Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory

scientific article published on 15 August 2018

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

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

scientific article published on 01 January 2005

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

scientific article published in March 2009

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

scientific article published in December 2011

Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

article

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

article

Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model

scientific article published on 02 April 2019

Efficient simulation of overtones and combination bands in resonant Raman spectra

scientific article published on 01 June 2019

Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization

scientific article published in February 2011

Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes

scientific article published on 30 January 2019

Electron-mediating Cu(A) centers in proteins: a comparative high field (1)H ENDOR study

scientific article published in July 2002

Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity

scientific article published on 23 July 2018

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

scientific article published on 30 May 2017

Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry

scientific article published on 31 January 2018

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

scientific article published in 2000

Electronic Structure of Binuclear Mixed Valence Copper Azacryptates Derived from Integrated Advanced EPR and DFT Calculations

scholarly article by Shifra Kababya et al published February 2006 in Journal of the American Chemical Society

Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling

scholarly article by Patrick J. Desrochers et al published 15 February 2012 in Inorganic Chemistry

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

Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction

scientific article

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

article

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

Electronic Structures of the [Fe(N2)(SiP(iPr)3)](+1/0/-1) Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States

scientific article

Electronic structural flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins

scientific article published on 15 September 2014

Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores

article

Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases

scientific article

Electronic structure and reactivity of low-spin Fe(III)-hydroperoxo complexes: comparison to activated bleomycin

scientific article

Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends

article

Electronic structure of bis(imino)pyridine iron dichloride, monochloride, and neutral ligand complexes: a combined structural, spectroscopic, and computational study

scientific article

Electronic structure of mononuclear bis(1,2-diaryl-1,2-ethylenedithiolato)iron complexes containing a fifth cyanide or phosphite ligand: a combined experimental and computational study

scientific article published in September 2006

Electronic structure of the cysteine thiyl radical: a DFT and correlated ab initio study

scientific article published in February 2004

Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopy

scientific article published on 24 December 2012

Electronic structures of five-coordinate complexes of iron containing zero, one, or two pi-radical ligands: a broken-symmetry density functional theoretical study

scientific article published on 01 January 2007

Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: a combined structural, magnetometric, spectroscopic, and theoretical study

scientific article published on 23 May 2013

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

Enhanced Electrophilicity of Heterobimetallic Bi-Rh Paddlewheel Carbene Complexes: A Combined Experimental, Spectroscopic, and Computational Study

scientific article published on 01 October 2018

Erratum: "An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory" [J. Chem. Phys. 152, 214110 (2020)]

scientific article published on 01 July 2020

Exchangeable oxygens in the vicinity of the molybdenum center of the high-pH form of sulfite oxidase and sulfite dehydrogenase

scientific article published on 13 July 2009

Excitation wavelength dependent O2 release from copper(II)-superoxide compounds: laser flash-photolysis experiments and theoretical studies

scientific article published on 15 January 2014

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function ⬇️

scientific article published on April 2, 2013

Experimental and computational X-ray emission spectroscopy as a direct probe of protonation states in oxo-bridged Mn(IV) dimers relevant to redox-active metalloproteins

scientific article published on 25 October 2013

Experimental and computational investigation of thiolate alkylation in Ni(II) and Zn(II) complexes: role of the metal on the sulfur nucleophilicity

scientific article

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Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase

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First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr<sup>3+</sup> Ions in Emeralds

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First-principles calculations of magnetic circular dichroism spectra

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Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.

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Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

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Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes ⬇️

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Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

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HFLD: A Nonempirical London Dispersion-Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems †

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Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical study

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

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High-Valent Iron-Oxo and -Nitrido Complexes: Bonding and Reactivity

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory

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Homoleptic Two-Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I).

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How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.

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How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center

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How to build molecules with large magnetic anisotropy.

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Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy

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Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactions

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Hydrogen bond network between amino acid radical intermediates on the proton-coupled electron transfer pathway of E. coli α2 ribonucleotide reductase

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Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences

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Hydrogen-bonding effects on the reactivity of [X-Fe(III)-O-Fe(IV)═O] (X = OH, F) complexes toward C-H bond cleavage.

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Hydroquinoid Chromium Complexes Bearing an Acyclic Conjugated Bridge: Chromium-Templated Synthesis, Molecular Structure, and Haptotropic Metal Migration

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

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Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study

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Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods

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Inactivation of the Na+-translocating NADH:ubiquinone oxidoreductase from Vibrio alginolyticus by reactive oxygen species.

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Influence of mixed thiolate/thioether versus dithiolate coordination on the accessibility of the uncommon +I and +III oxidation states for the nickel ion: an experimental and computational study

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

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Investigating magnetostructural correlations in the pseudooctahedral trans-[Ni(II){(OPPh2)(EPPh2)N}2(sol)2] complexes (E = S, Se; sol = DMF, THF) by magnetometry, HFEPR, and ab initio quantum chemistry

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Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes

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Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches

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Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches

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Iron Azides with Cyclam-Derived Ligands: Are They Precursors for High-Valent Iron Nitrides in the Gas Phase?

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Iron(II) complexes with redox-active tetrazene (RNNNNR) ligands.

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Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory

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Isolation of a Homoleptic Non-Oxo Mo(V) Alkoxide Complex: Synthesis, Structure and Electronic Properties of Penta-tert-Butoxymolybdenum

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Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands

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Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency

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L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

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Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron-Sulfur Dimers

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Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster

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Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]

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Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework

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Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study.

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

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London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study

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Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics ⬇️

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MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S >/= (1)/(2). Applications to S = (1)/(2) and S = (5)/(2).

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Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene-Oxoiron(IV) Complex

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Magnetic Circular Dichroism Spectrum of the Molybdenum(V) Complex [Mo(O)Cl3dppe]: C-Term Signs and Intensities for Multideterminant Excited Doublet States

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Magnetic Properties and Electronic Structure of the S = 2 Complex [MnIII{(OPPh2)2N}3] Showing Field-Induced Slow Magnetization Relaxation

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Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings.

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Magnetic blocking in a linear iron(I) complex

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Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes

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Magnetic circular dichroism spectroscopy on the Cr₈ antiferromagnetic ring

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Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2- Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations

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Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co(II)(XR)4](2-) Single Molecule Magnets: An ab Initio Ligand Field Study

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Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds

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Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study

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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

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Metal oxidation states in biological water splitting† †Electronic supplementary information (ESI) available: Additional methodological details and discussion, Tables S1–S10, Fig. S1–S16, spin populations, parameters of optimized structures, experime

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Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations

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Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer

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Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase.

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Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study

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Molecular and Electronic Structures of Oxo-bis(benzene-1,2-dithiolato)chromate(V) Monoanions. A Combined Experimental and Density Functional Study

Molecular and electronic structure of [Mn(V)N(cyclam-acetato)]PF6. A combined experimental and DFT study.

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Molecular and electronic structure of four- and five-coordinate cobalt complexes containing two o-phenylenediamine- or two o-aminophenol-type ligands at various oxidation levels: an experimental, density functional, and correlated ab initio study

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Molecular and electronic structure of square-planar gold complexes containing two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato ligands: [Au(2L)2]1+/0/1-/2-. A combined experimental and computational study

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Molecular and electronic structures of bis-(o-diiminobenzosemiquinonato)metal(II) complexes (Ni, Pd, Pt), their monocations and -anions, and of dimeric dications containing weak metal-metal bonds

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Molecular and electronic structures of tetrahedral complexes of nickel and cobalt containing N,N'-disubstituted, bulky o-diiminobenzosemiquinonate(1-) pi-radical ligands

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Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase

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Multilevel Approaches within the Local Pair Natural Orbital Framework

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Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases

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Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases

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Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam).

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Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(ii) complexes

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NADH oxidation by the Na+-translocating NADH:quinone oxidoreductase from Vibrio cholerae: functional role of the NqrF subunit.

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NAMD goes quantum: an integrative suite for hybrid simulations

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Natural triple excitations in local coupled cluster calculations with pair natural orbitals

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New Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculations

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New insights from spectroscopy into the structure/function relationships of lipoxygenases

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Nitrate reduction enables safer aryldiazonium chemistry

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Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways

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

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Noninnocence of the Ligand Glyoxal-bis(2-mercaptoanil). The Electronic Structures of [Fe(gma)]2, [Fe(gma)(py)]·py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)n] (n= 1, 2). Experimental and Theoretical Evidence for “Excited State” Coordinati

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Nonoxovanadium(IV) and oxovanadium(V) complexes with mixed O, X, O-donor ligands (X = S, Se, P, or PO).

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NosX function connects to nitrous oxide (N2O) reduction by affecting the Cu(Z) center of NosZ and its activity in vivo.

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Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

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Octahedral non-heme oxo and non-oxo Fe(IV) complexes: an experimental/theoretical comparison

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On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water-oxidizing catalysts.

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On the reaction mechanism of the complete intermolecular O2 transfer between mononuclear nickel and manganese complexes with macrocyclic ligands

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On the theoretical prediction of fluorescence rates from first principles using the path integral approach

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

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Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies

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Origin of the zero-field splitting in mononuclear octahedral dihalide MnII complexes: an investigation by multifrequency high-field electron paramagnetic resonance and density functional theory

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Oxygen activation in extradiol catecholate dioxygenases – a density functional study

Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems

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Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

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Palladium-catalysed electrophilic aromatic C–H fluorination

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Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in57Fe Mössbauer Spectra

Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

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Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

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Phenoxyl radicals hydrogen-bonded to imidazolium: analogues of tyrosyl D. of photosystem II: high-field EPR and DFT studies

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Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation

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Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity

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Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics

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Prediction of iron K-edge absorption spectra using time-dependent density functional theory.

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Protein Matrix Control of Reaction Center Excitation in Photosystem II

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Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods

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Pulsed EPR Investigations of Systems Modeling Molybdenum Enzymes: Hyperfine and Quadrupole Parameters of Oxo-17O in [Mo17O(SPh)4]-

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Pulsed electron paramagnetic resonance spectroscopy of (33)S-labeled molybdenum cofactor in catalytically active bioengineered sulfite oxidase

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QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study

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

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Quantum chemical modelling of the spectroscopic properties of metalloprotein active sites

Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers

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Quantum computing in pharma: A multilayer embedding approach for near future applications

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Reactions of Nitric Oxide with Nitronyl Nitroxides and Oxygen: Prediction of Nitrite and Nitrate Formation by Kinetic Simulation

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Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal–organic framework

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Reactivity studies on [Cp′MnX(thf)]2: manganese amide and polyhydride synthesis

Recent developments in biological water oxidation

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Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues

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Reduction of CO2 by a masked two-coordinate cobalt(i) complex and characterization of a proposed oxodicobalt(ii) intermediate

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Reductive activation of the heme iron–nitrosyl intermediate in the reaction mechanism of cytochrome c nitrite reductase: a theoretical study

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Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal-Ligand Covalency

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Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O2-tolerant [NiFe] hydrogenases

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Resolving the Manganese Oxidation States in the Oxygen-evolving Catalyst of Natural Photosynthesis

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Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems

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Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids

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Reversible C–C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes

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Reversible apical coordination of imidazole between the Ni(III) and Ni(II) oxidation states of a dithiolate complex: a process related to the Ni superoxide dismutase

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Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

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Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model.

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Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

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Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations

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Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space.

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SORCI for photochemical and thermal reaction paths: A benchmark study

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Scalable and Highly Diastereo- and Enantioselective Catalytic Diels-Alder Reaction of α,β-Unsaturated Methyl Esters

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Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals

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Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems.

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Six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase: insights from density functional theory studies

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Slow magnetization dynamics in a series of two-coordinate iron(ii) complexes

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Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory

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Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

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SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

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SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

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SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

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Spectroscopic Evidence for the Two C-H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase

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Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation

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Spectroscopic and Quantum Chemical Study of the Ni(PPh2NC6H4CH2P(O)(OEt)22)2 Electrocatalyst for Hydrogen Production with Emphasis on the NiI Oxidation State

Spectroscopic and computational evaluation of the structure of the high-spin Fe(IV)-oxo intermediates in taurine: alpha-ketoglutarate dioxygenase from Escherichia coli and its His99Ala ligand variant

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Spectroscopic and computational studies of an end-on bound superoxo-Cu(II) complex: geometric and electronic factors that determine the ground state

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Spectroscopic and electronic structure studies of protocatechuate 3,4-dioxygenase: nature of tyrosinate-Fe(III) bonds and their contribution to reactivity

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Spectroscopic and theoretical study of a mononuclear manganese(III) complex exhibiting a tetragonally compressed geometry.

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Spectroscopy of non-heme iron thiolate complexes: insight into the electronic structure of the low-spin active site of nitrile hydratase

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Speeding up equation of motion coupled cluster theory with the chain of spheres approximation.

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Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method

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Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex

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Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst

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Spin density distribution in five- and six-coordinate iron(II)-porphyrin NO complexes evidenced by magnetic circular dichroism spectroscopy

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Spin interaction in octahedral zinc complexes of mono- and diradical Schiff and mannich bases

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Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application

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

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Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method

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Spin-phonon couplings in transition metal complexes with slow magnetic relaxation.

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Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study

scientific article published on November 2006

Square planar vs tetrahedral coordination in diamagnetic complexes of nickel(II) containing two bidentate pi-radical monoanions

scientific article published in May 2005

Strong Electronic and Magnetic Coupling in M4 (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers

scientific article published on 28 October 2020

Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels-Alder Reactions of Cyclohexadienones with Cyclopentadiene

scientific article published on 11 March 2020

Structural and spectroscopic investigation of an anilinosalen cobalt complex with relevance to hydrogen production

scientific article published on 22 November 2013

Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry

Structural, Spectroscopic, and Computational Study of an Octahedral, Non-Heme {Fe−NO}6-8Series: [Fe(NO)(cyclam-ac)]2+/+/0

scientific article published in 2004

Structure of the oxygen-evolving complex of photosystem II: information on the S(2) state through quantum chemical calculation of its magnetic properties.

scientific article published on 23 June 2009

Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study

scientific article published in June 2014

Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional study

Sum-over-states based multireferenceab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study

Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110).

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Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.

scientific article published in November 2017

Synthesis and Spectroscopic Characterization of Copper(II)−Nitrito Complexes with Hydrotris(pyrazolyl)borate and Related Coligands

scholarly article by Nicolai Lehnert et al published May 2007 in Inorganic Chemistry

Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response

scientific article published on 18 May 2023

Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger’s Base Derivatives: Part II

Synthesis, detailed characterization, and theoretical understanding of mononuclear chromium(III)-containing polyoxotungstates [Cr(III)(HX(V)W₇O₂₈)₂]¹³⁻ (X = P, As) with exceptionally large magnetic anisotropy

scientific article published on 19 August 2014

Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis

article

Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches

Tetrahedral and square planar Ni[(SPR(2))(2)N](2) complexes, R = Ph & (i)Pr revisited: experimental and theoretical analysis of interconversion pathways, structural preferences, and spin delocalization

scientific article published on June 2010

The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge.

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The Ligand-Field Paradigm

The ORCA program system

The ORCA quantum chemistry program package

scientific article published on 01 June 2020

The Purple Mixed-Valence CuACenter in Nitrous-oxide Reductase: EPR of the Copper-63-, Copper-65-, and Both Copper-65- and [15N]Histidine-Enriched Enzyme and a Molecular Orbital Interpretation

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

scholarly article by Christoph Riplinger & Frank Neese published 16 November 2011 in ChemPhysChem

The Unusual Electronic Structure of Dinitrosyl Iron Complexes

scientific article published in 2010

The Yandulov/Schrock cycle and the nitrogenase reaction: pathways of nitrogen fixation studied by density functional theory

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The [U2 F12 ]2- Anion of Sr[U2 F12 ].

scientific article published on 24 January 2018

The [U2 F12 ]2− Anion of Sr[U2 F12 ]

The catalytic Mn2+ sites in the enolase-inhibitor complex: crystallography, single-crystal EPR, and DFT calculations

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The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory

scientific article published on 01 January 2020

The coupled electron pair approximation: variational formulation and spin adaptation

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

scientific article published on 31 December 2014

The electronic structure of iron corroles: a combined experimental and quantum chemical study

scientific article published in January 2008

The electronic structure of the isoelectronic, square-planar complexes [FeII(L)2]2- and [CoIII(L Bu)2]- (L2- and (L Bu)2-=benzene-1,2-dithiolates): an experimental and density functional theoretical study

scientific article published in March 2005

The electronic structure of the mixed-valence copper dimer [Cu2{N(CH2CH2NCHCHNCH2CH2)3N}]3+ ‡

The electronic structures of the S(2) states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol

scientific article published on 22 March 2011

The first microsolvation step for furans: New experiments and benchmarking strategies

scientific article published on 01 April 2020

The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem II.

scientific article published in June 2014

The furan microsolvation blind challenge for quantum chemical methods: First steps.

scientific article

The geometric and electronic structure of [(cyclam-acetato)Fe(N)]+: a genuine iron(v) species with a ground-state spin S = 1/2.

scientific article published in May 2005

The iron–sulfur core in Rieske proteins is not symmetric

scientific article published on 24 August 2014

The ligand field of the azido ligand: insights into bonding parameters and magnetic anisotropy in a Co(II)-azido complex

scientific article published on 28 January 2015

The mechanism of homogeneous CO2 reduction by Ni(cyclam): product selectivity, concerted proton-electron transfer and C-O bond cleavage

scientific article published on 24 June 2014

The mixed-valent {FeIV(μ−O)(μ-carboxylato)2FeIII}3+ Core: Structure and reactivity

The photochemistry of [Fe(III)N3(cyclam-ac)]PF6 at 266 nm.

scientific article

The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy

scientific article published on 25 October 2013

The quest for ring opening of oxaphosphirane complexes: a coupled-cluster and density functional study of CH(3)PO isomers and their Cr(CO)(5) complexes

scientific article published in March 2009

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

The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term

article

The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters

scientific article published on 01 April 2010

The static response function in Kohn-Sham theory: an appropriate basis for its matrix representation in case of finite AO basis sets

scientific article published in October 2014

Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4Complexes, Using Density Functional Theory and Correlated ab initio Methods

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Theoretical Bioinorganic Spectroscopy

Theoretical Determination of the Zero-Field Splitting in Copper Acetate Monohydrate

Theoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Twoo-Semiquinonato Type Ligands

article

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

scientific article published on 18 February 2011

Theoretical Spectroscopy of the NiIIIntermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases

scientific article published in 2013

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

Theoretical bioinorganic chemistry: the electronic structure makes a difference

scientific article published on 8 March 2007

Theoretical chemistry developments: from electronic structure to simulations

Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations

scientific article published in May 2009

Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions

scientific article published on 17 November 2011

Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism

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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

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Theoretische Chemie 2005

Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters

scientific article published on 20 August 2017

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory

scientific article published on 21 June 2018

Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps

scientific article published on 10 May 2016

Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters

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Towards a pair natural orbital coupled cluster method for excited states.

scientific article published in July 2016

Trapping of nitric oxide formed during photolysis of sodium nitroprusside in aqueous and lipid phases: an electron spin resonance study

scientific article published in April 1995

Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach

scientific article published on 12 June 2017

Trinuclear terpyridine frustrated spin system with a Mn(IV)3O4 core: synthesis, physical characterization, and quantum chemical modeling of its magnetic properties

scientific article published in November 2009

Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes

scientific article published on 12 April 2017

Tuning the electronic structure of octahedral iron complexes [FeL(X)] (L = 1-alkyl-4,7-bis(4-tert-butyl-2-mercaptobenzyl)-1,4,7-triazacyclononane, X = Cl, CH(3)O, CN, NO). The S = 1/2 <==>3/2 Spin equilibrium of [FeL(Pr)(NO)].

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Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 state

scientific article published on 21 August 2012

Ultrafast primary processes of an iron-(iii) azido complex in solution induced with 266 nm light

Understanding the Nature of the CH···HC Interactions in Alkanes

scientific article published on 8 March 2013

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

scientific article published on 3 November 2016

Understanding the Zero-Field Splitting of Mononuclear Manganese(II) Complexes from Combined EPR Spectroscopy and Quantum Chemistry

scholarly article by Carole Duboc et al published 14 November 2009 in Applied Magnetic Resonance

Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding

scientific article published on 24 November 2020

Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases

scientific article published on 6 April 2016

Unsymmetrical one-electron oxidized Ni(ii)–bis(salicylidene) complexes: a protonation-induced shift of the oxidation site

scientific article published on 18 August 2010

Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods ⬇️

scientific article published on 07 February 2020

Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method

scientific article published on 11 December 2019

Vibrational Markers for the Open-Shell Character of Transition Metal Bis-dithiolenes: An Infrared, Resonance Raman, and Quantum Chemical Study

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Walter Thiel (1949-2019)

scientific article published on 09 January 2020

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods

scientific article published on 10 December 2010

What IS Inorganic Chemistry?

scientific article published on 01 August 2019

What is not required to make a single molecule magnet

scientific article published on 01 January 2011

What is the most efficient way to reach the canonical MP2 basis set limit?

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Where Is the Fluoro Wall?: A Quantum Chemical Investigation

scientific article published on 07 January 2020

X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor

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X-ray structures of copper(II) and nickel(II) radical salen complexes: the preference of galactose oxidase for copper(II).

scientific article published in July 2010

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

scientific article published on 01 September 2011

Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII–Bispidine Complexes

[OsF6 ]x- : Molecular Models for Spin-Orbit Entangled Phenomena

scientific article published on 26 June 2017

o-Iminobenzosemiquinonato(1-) and o-amidophenolato(2-) complexes of palladium(II) and platinum(II): a combined experimental and density functional theoretical study

scientific article published in August 2002

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