List of works - Coen de Graaf

A comparative synthetic, magnetic and theoretical study of functional M₄Cl₄ cubane-type Co(II) and Ni(II) complexes

scientific article

A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains.

scientific article published on 26 April 2017

Ab initio and DFT study of the exchange coupling in the highly reduced polyoxoanion [PMo12O40(VO)2]5−

Ab initio study of the antiferromagnetic coupling in the wheel-shaped [Cu20Cl(OH)24(H2O)12(P8W48O184)]25- anion

scientific article published on 27 January 2010

Ab initio study of the singlet-triplet splitting in reduced polyoxometalates

Ab initioabsorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

article

Ab initiostudy of the Zener polaron spectrum of half-doped manganites: Comparison of several model Hamiltonians

scholarly article in Physical Review B, vol. 74 no. 1, July 2006

Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates

scientific article published on 01 February 2015

Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu2O3, Sr2Cu3O5 and CaCu2O3

Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States

scientific article published on 27 November 2018

Analysis of the magnetic coupling in M3(dpa)4Cl2 systems (M = Ni, Pd, Cu, Ag) by ab initio calculations

scientific article published in February 2010

Antisymmetric Magnetic Interactions in Oxo-Bridged Copper(II) Bimetallic Systems

scientific article published on 01 October 2010

Artificial chemical and magnetic structure at the domain walls of an epitaxial oxide

scientific article published in Nature

Assessing the zero-field splitting in magnetic molecules by wave function-based methods

CASSCF study of the relation between the Fe charge and the Mössbauer isomer shift

Competition between double exchange and purely magnetic Heisenberg models in mixed valence systems: Application to half-doped manganites

article

Computational approach to the study of thermal spin crossover phenomena

scientific article published on 01 May 2014

Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry

scientific article published on 19 November 2018

Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4−, SCN−, VO2F2−): a combined theoretical approach

scientific article published on 20 June 2018

Density Functional Theory and ab Initio Study of Electronic and Electrochemistry Properties of the Tetranuclear Sandwich Complex [FeIII4(H2O)2(PW9O34)2]6-

scientific article published on 21 April 2007

Dicobalt-μ-oxo polyoxometalate compound, [(α(2)-P2W17O61Co)2O](14-): a potent species for water oxidation, C-H bond activation, and oxygen transfer.

scientific article

Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems

scientific article published on 16 November 2017

Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+bimetallic complex

scientific article published on 05 March 2015

Energetics of [Fe(NCH)6]2+via CASPT2 calculations: A spin-crossover perspective

scientific article published on 01 November 2009

Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2.

scientific article published in October 2013

Extraction of magnetic coupling parameters in 2-dimensional magnetic honeycomb layers

scientific article published on 01 July 2010

GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems

scientific article published on 01 February 2020

GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

scientific article published on 31 May 2022

How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V18O42]q− (q = 3, 5, 7, 11, and 13)

scientific article published on 04 March 2019

Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials

scientific article published on 4 April 2013

Improving the calculation of magnetic coupling constants in MRPT methods

scientific article published on 03 July 2014

Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications

scientific article published in 2021

Insights on the photomagnetism in copper octacyanomolybdates

scientific article published on 09 June 2011

Interplay between Local Anisotropies in Binuclear Complexes

scientific article published on 23 April 2014

Isotropic non-Heisenberg behavior in M3(dpa)4Cl2 extended metal atom chains

scientific article published on 28 October 2010

Light-induced excited-state spin trapping in tetrazole-based spin crossover systems

scientific article published on 24 September 2008

Magnetic anisotropy in binuclear complexes in the weak-exchange limit: From the multispin to the giant-spin Hamiltonian

scholarly article in Physical Review B, vol. 81 no. 21, June 2010

Magnetic interactions in LiCu2O2: Single-chain versus double-chain models

scholarly article in Physical Review B, vol. 86 no. 2, July 2012

Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians

scientific article

Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn(III) complexes

scientific article published on 01 August 2010

Managing the computational chemistry big data problem: the ioChem-BD platform

scientific article

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

article published in 2012

Methods for describing open-shell systems: Following the trail of Rosa Caballol's research

article by Coen de Graaf & Mar Reguero published 5 January 2014 in International Journal of Quantum Chemistry

Microscopic origin of isotropic non-Heisenberg behavior inS=1magnetic systems

scholarly article in Physical Review B, vol. 76 no. 13, October 2007

Mid-gap excitations in Anderson polyoxometalates

Mononuclear and binuclear iron(III) complexes incorporating N4O3 coordinating heptadentate ligand: Synthesis, structure and magnetic properties

On the magnetic coupling in asymmetric bridged Cu(II) dinuclear complexes: The influence of substitutions on the carboxylato group

On the mechanism of the photoinduced magnetism in copper octacyanomolybdates

scientific article published on 01 July 2010

On the role of solvent effects on the electronic transitions in Fe(II) and Ru(II) complexes

On the role of the metal-to-ligand charge transfer states in the light-induced spin crossover in FeII (bpy)3

Photoinduced Mo-CN Bond Breakage in Octacyanomolybdate Leading to Spin Triplet Trapping

scientific article published on 21 January 2020

Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes.

scientific article published on 22 December 2017

Quantum chemical study of the nature of the ground state and the pressure-induced spin transition inCaFeO3

scholarly article in Physical Review B, vol. 75 no. 16, April 2007

Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations

scientific article published on 21 May 2012

Role of charge transfer configurations in LaMnO3, CaMnO3, and CaFeO3

scientific article published on 01 April 2007

Role of the Coordination of the Azido Bridge in the Magnetic Coupling of Copper(II) Binuclear Complexes

scientific article published on 01 May 2003

Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes

scientific article published on 10 May 2016

Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J

Spin crossover in Fe(II) complexes: An ab initio study of ligand σ-donation

Spin-crossover in phenylazopyridine-functionalized Ni-porphyrin: trans-cis isomerization triggered by π-π interactions

scientific article published in January 2015

Study of the Light-Induced Spin Crossover Process of the [FeII(bpy)3]2+Complex

scientific article published on 12 March 2010

TD-DFT study of the light-induced spin crossover of Fe(III) complexes

scientific article published on 14 December 2015

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3]2+

scientific article published on 01 December 2014

The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation

scientific article published on 11 July 2011

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

Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions

scientific article published on 26 November 2012

Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2.

scientific article

Towards a low-spin configuration in extended metal atom chains. Theoretical study of trimetallic systems with 22 metal electrons

scientific article published on 31 October 2011

Trends in the Bond Multiplicity of Cr2, Cr3, and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions

scientific article published on 13 February 2019

U2@Ih(7)-C80: Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene.

scientific article published on 27 January 2018

List of works by Coen de Graaf

A comparative synthetic, magnetic and theoretical study of functional M₄Cl₄ cubane-type Co(II) and Ni(II) complexes

A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains.

Ab initio and DFT study of the exchange coupling in the highly reduced polyoxoanion [PMo12O40(VO)2]5−

Ab initio study of the antiferromagnetic coupling in the wheel-shaped [Cu20Cl(OH)24(H2O)12(P8W48O184)]25- anion

Ab initio study of the singlet-triplet splitting in reduced polyoxometalates

Ab initioabsorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

Ab initiostudy of the Zener polaron spectrum of half-doped manganites: Comparison of several model Hamiltonians

Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates

Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu2O3, Sr2Cu3O5 and CaCu2O3

Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States

Analysis of the magnetic coupling in M3(dpa)4Cl2 systems (M = Ni, Pd, Cu, Ag) by ab initio calculations

Antisymmetric Magnetic Interactions in Oxo-Bridged Copper(II) Bimetallic Systems

Artificial chemical and magnetic structure at the domain walls of an epitaxial oxide

Assessing the zero-field splitting in magnetic molecules by wave function-based methods

CASSCF study of the relation between the Fe charge and the Mössbauer isomer shift

Competition between double exchange and purely magnetic Heisenberg models in mixed valence systems: Application to half-doped manganites

Computational approach to the study of thermal spin crossover phenomena

Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry

Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4−, SCN−, VO2F2−): a combined theoretical approach

Density Functional Theory and ab Initio Study of Electronic and Electrochemistry Properties of the Tetranuclear Sandwich Complex [FeIII4(H2O)2(PW9O34)2]6-

Dicobalt-μ-oxo polyoxometalate compound, [(α(2)-P2W17O61Co)2O](14-): a potent species for water oxidation, C-H bond activation, and oxygen transfer.

Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems

Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+bimetallic complex

Energetics of [Fe(NCH)6]2+via CASPT2 calculations: A spin-crossover perspective

Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2.

Extraction of magnetic coupling parameters in 2-dimensional magnetic honeycomb layers

GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems

GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V18O42]q− (q = 3, 5, 7, 11, and 13)

Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials

Improving the calculation of magnetic coupling constants in MRPT methods

Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications

Insights on the photomagnetism in copper octacyanomolybdates

Interplay between Local Anisotropies in Binuclear Complexes

Isotropic non-Heisenberg behavior in M3(dpa)4Cl2 extended metal atom chains

Light-induced excited-state spin trapping in tetrazole-based spin crossover systems

Magnetic anisotropy in binuclear complexes in the weak-exchange limit: From the multispin to the giant-spin Hamiltonian

Magnetic interactions in LiCu2O2: Single-chain versus double-chain models

Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians

Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn(III) complexes

Managing the computational chemistry big data problem: the ioChem-BD platform

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

Methods for describing open-shell systems: Following the trail of Rosa Caballol's research

Microscopic origin of isotropic non-Heisenberg behavior inS=1magnetic systems

Mid-gap excitations in Anderson polyoxometalates

Mononuclear and binuclear iron(III) complexes incorporating N4O3 coordinating heptadentate ligand: Synthesis, structure and magnetic properties

On the magnetic coupling in asymmetric bridged Cu(II) dinuclear complexes: The influence of substitutions on the carboxylato group

On the mechanism of the photoinduced magnetism in copper octacyanomolybdates

On the role of solvent effects on the electronic transitions in Fe(II) and Ru(II) complexes

On the role of the metal-to-ligand charge transfer states in the light-induced spin crossover in FeII (bpy)3

Photoinduced Mo-CN Bond Breakage in Octacyanomolybdate Leading to Spin Triplet Trapping

Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes.

Quantum chemical study of the nature of the ground state and the pressure-induced spin transition inCaFeO3

Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations

Role of charge transfer configurations in LaMnO3, CaMnO3, and CaFeO3

Role of the Coordination of the Azido Bridge in the Magnetic Coupling of Copper(II) Binuclear Complexes

Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes

Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J

Spin crossover in Fe(II) complexes: An ab initio study of ligand σ-donation

Spin-crossover in phenylazopyridine-functionalized Ni-porphyrin: trans-cis isomerization triggered by π-π interactions

Study of the Light-Induced Spin Crossover Process of the [FeII(bpy)3]2+Complex

TD-DFT study of the light-induced spin crossover of Fe(III) complexes

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3]2+

The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation

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

Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions

Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2.

Towards a low-spin configuration in extended metal atom chains. Theoretical study of trimetallic systems with 22 metal electrons

Trends in the Bond Multiplicity of Cr2, Cr3, and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions

U2@Ih(7)-C80: Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene.