List of works - Evert Jan Baerends

A Square-Planar Nickel(II) Monoradical Complex with a Bis(salicylidene)diamine Ligand

scholarly article by Laurent Benisvy et al published February 2007 in European Journal of Inorganic Chemistry

A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform

scientific article published in January 2009

A new analytical potential energy surface for the adsorption system CO/Cu(100).

scientific article published in February 2010

A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes

article

Activation of the C-H bond by electrophilic attack: theoretical study of the reaction mechanism of the aerobic oxidation of alcohols to aldehydes by the Cu(bipy)(2+)/2,2,6,6-tetramethylpiperidinyl-1-oxy cocatalyst system

scientific article published in December 2009

Adiabatic approximation of time-dependent density matrix functional response theory

scientific article published in December 2007

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

article

An abiotic analogue of the diiron(iv)oxo “diamond core” of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(ii)/EDTA solutions: thermodynamics and electronic structure ⬇️

scientific article published on July 21, 2011

An improved density matrix functional by physically motivated repulsive corrections

scientific article published in May 2005

Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory

scientific article published in June 2006

Assessment of density functional methods for reaction energetics: Iridium‐catalyzed water oxidation as case study ⬇️

scientific article published on December 30, 2012

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes

scientific article published on 01 March 2005

Counterintuitive Coulomb hole around the bond midplane

scientific article published on 01 May 2010

Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilities.

scientific article

Density functional approximations for orbital energies and total energies of molecules and solids

scientific article published on 01 August 2018

Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation

scientific article published on 23 April 2009

Effects of Porphyrin Core Saddling,meso-Phenyl Twisting, and Counterions on the Optical Properties ofmeso-Tetraphenylporphyrin Diacids: The [H4TPP](X)2(X = F, Cl, Br, I) Series as a Case Study

Effects of complex formation on vibrational circular dichroism spectra

scientific article published on 8 July 2008

Electron pair density in the lowest 1Σu+ and 1Σg+ states of H2

scientific article published on 01 August 2011

Enhancement of IR and VCD intensities due to charge transfer

scientific article published on 21 January 2009

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

article

Generation of ferryl species through dioxygen activation in iron/EDTA systems: a computational study

scientific article

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

article

Hydroxyl radical and hydroxide ion in liquid water: a comparative electron density functional theory study

scientific article published in December 2005

Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane

scientific article published in June 2005

Influence of the Copper Coordination Geometry on the DNA Cleavage Activity of Clip-Phen Complexes Studied by DFT

Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study

scientific article published in April 2004

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding

scientific article published in September 2005

O2 activation in a dinuclear Fe(II)/EDTA complex: spin surface crossing as a route to highly reactive Fe(IV)oxo species

scientific article published in October 2009

On the equivalence of conformational and enantiomeric changes of atomic configuration for vibrational circular dichroism signs

scientific article published on 22 March 2012

On the origin dependence of the angle made by the electric and magnetic vibrational transition dipole moment vectors

scientific article published on 12 August 2011

Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents: An Electronic Structure and Bond Energy Analysis

scientific article published on 29 July 2020

Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and ab initio MD simulations in water solution

scientific article published on 16 January 2008

Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: ultrafast experiments and DFT/TDDFT studies

scientific article published in March 2005

Robust normal modes in vibrational circular dichroism spectra

scientific article published on 27 May 2009

Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra

scientific article published on 04 April 2011

Structural, optical, and photophysical properties of nickel(II) alkylthioporphyrins: insights from experimental and DFT/TDDFT studies

scientific article

Structure and Bonding of the Noble Gas−Metal Carbonyl Complexes M(CO)5−Ng (M = Cr, Mo, W and Ng = Ar, Kr, Xe)

The Carbon−Lithium Electron Pair Bond in (CH3Li)n(n= 1, 2, 4)

scholarly article by F. Matthias Bickelhaupt et al published January 1996 in Organometallics

The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

scholarly article by Friedrich Matthias Bickelhaupt & Evert Jan Baerends published 15 September 2003 in Angewandte Chemie International Edition

The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

article

The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn-Sham Potential

scientific article published on 24 December 2019

The Mechanism of Zinc(II)-Dithiocarbamate-Accelerated Vulcanization Uncovered; Theoretical and Experimental Evidence

scientific article published in 1999

The importance of large-amplitude motions for the interpretation of mid-infrared vibrational absorption and circular dichroism spectra: 6,6'-dibromo-[1,1'-binaphthalene]-2,2'-diol in dimethyl sulfoxide

scientific article published on 18 June 2014

The merits of the frozen-density embedding scheme to model solvatochromic shifts

scientific article published in March 2005

Time-dependent density-matrix-functional theory

scientific article (publication date: 10 January 2007)

Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium

article

Understanding solvent effects in vibrational circular dichroism spectra: [1,1'-binaphthalene]-2,2'-diol in dichloromethane, acetonitrile, and dimethyl sulfoxide solvents

scientific article published on 07 August 2012

Vibronic Structure of the Permanganate Absorption Spectrum from Time-Dependent Density Functional Calculations

scientific article published on 01 February 2005

Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N2

article

List of works by Evert Jan Baerends

A Square-Planar Nickel(II) Monoradical Complex with a Bis(salicylidene)diamine Ligand

A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform

A new analytical potential energy surface for the adsorption system CO/Cu(100).

A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes

Activation of the C-H bond by electrophilic attack: theoretical study of the reaction mechanism of the aerobic oxidation of alcohols to aldehydes by the Cu(bipy)(2+)/2,2,6,6-tetramethylpiperidinyl-1-oxy cocatalyst system

Adiabatic approximation of time-dependent density matrix functional response theory

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

An abiotic analogue of the diiron(iv)oxo “diamond core” of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(ii)/EDTA solutions: thermodynamics and electronic structure ⬇️

An improved density matrix functional by physically motivated repulsive corrections

Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory

Assessment of density functional methods for reaction energetics: Iridium‐catalyzed water oxidation as case study ⬇️

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes

Counterintuitive Coulomb hole around the bond midplane

Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilities.

Density functional approximations for orbital energies and total energies of molecules and solids

Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation

Effects of Porphyrin Core Saddling,meso-Phenyl Twisting, and Counterions on the Optical Properties ofmeso-Tetraphenylporphyrin Diacids: The [H4TPP](X)2(X = F, Cl, Br, I) Series as a Case Study

Effects of complex formation on vibrational circular dichroism spectra

Electron pair density in the lowest 1Σu+ and 1Σg+ states of H2

Enhancement of IR and VCD intensities due to charge transfer

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

Generation of ferryl species through dioxygen activation in iron/EDTA systems: a computational study

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

Hydroxyl radical and hydroxide ion in liquid water: a comparative electron density functional theory study

Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane

Influence of the Copper Coordination Geometry on the DNA Cleavage Activity of Clip-Phen Complexes Studied by DFT

Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding

O2 activation in a dinuclear Fe(II)/EDTA complex: spin surface crossing as a route to highly reactive Fe(IV)oxo species

On the equivalence of conformational and enantiomeric changes of atomic configuration for vibrational circular dichroism signs

On the origin dependence of the angle made by the electric and magnetic vibrational transition dipole moment vectors

Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents: An Electronic Structure and Bond Energy Analysis

Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and ab initio MD simulations in water solution

Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: ultrafast experiments and DFT/TDDFT studies

Robust normal modes in vibrational circular dichroism spectra

Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra

Structural, optical, and photophysical properties of nickel(II) alkylthioporphyrins: insights from experimental and DFT/TDDFT studies

Structure and Bonding of the Noble Gas−Metal Carbonyl Complexes M(CO)5−Ng (M = Cr, Mo, W and Ng = Ar, Kr, Xe)

The Carbon−Lithium Electron Pair Bond in (CH3Li)n(n= 1, 2, 4)

The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn-Sham Potential

The Mechanism of Zinc(II)-Dithiocarbamate-Accelerated Vulcanization Uncovered; Theoretical and Experimental Evidence

The importance of large-amplitude motions for the interpretation of mid-infrared vibrational absorption and circular dichroism spectra: 6,6'-dibromo-[1,1'-binaphthalene]-2,2'-diol in dimethyl sulfoxide

The merits of the frozen-density embedding scheme to model solvatochromic shifts

Time-dependent density-matrix-functional theory

Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium

Understanding solvent effects in vibrational circular dichroism spectra: [1,1'-binaphthalene]-2,2'-diol in dichloromethane, acetonitrile, and dimethyl sulfoxide solvents

Vibronic Structure of the Permanganate Absorption Spectrum from Time-Dependent Density Functional Calculations

Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N2