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List of works by Wim Klopper

18-Crown-6 Coordinated Metal Halides with Bright Luminescence and Nonlinear Optical Effects

scientific article published on 06 January 2021

A Boron-Fluorinated Tris(pyrazolyl)borate Ligand ((F) Tp*) and Its Mono- and Dinuclear Copper Complexes [Cu((F) Tp*)2 ] and [Cu2 ((F) Tp*)2 ]: Synthesis, Structures, and DFT Calculations

scientific article published on 23 April 2016

A close look at short C-CH3...potassium contacts: synthetic and theoretical investigations of [M2Co2(mu3-OtBu)2(mu2-OtBu)4(thf)n] (M = Na, K, Rb, thf = tetrahydrofuran).

scientific article published in February 2006

A closed-shell coupled-cluster treatment of the Breit–Pauli first-order relativistic energy correction

scientific article published on 01 October 2004

A comparison of linear and nonlinear correlation factors for basis set limit Møller-Plesset second order binding energies and structures of He2, Be2, and Ne2

scientific article published on 01 September 2006

A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller-Plesset linear-r(12) perturbation theory

scientific article published on 01 June 2004

A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory

scientific article published in July 2006

Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion

article

Ab initio study of the interactions between CO(2) and N-containing organic heterocycles

scientific article published in February 2009

Ab initio study of the magnetic exchange coupling constants of a structural model [CaMn(3)(III)Mn(II)] of the oxygen evolving center in photosystem II.

scientific article

Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure

scientific article published on 26 July 2011

Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe-Salpeter Formalism

scientific article

Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations

article by Keld L. Bak et al published June 2000 in Journal of Chemical Physics

Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations

Accurate ab initio computation of thermochemical data for C3Hx species

article

Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for C(n)H(2n+2) where n = 2 --> 4.

scientific article published on 8 July 2008

Accurate computational determination of the binding energy of the SO3∙H2O complex

scientific article published on 01 August 2006

Accurate coupled cluster calculations of the reaction barrier heights of two CH3* + CH4 reactions

scientific article published on 01 October 2009

Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex.

scientific article published in October 2016

Accurate molecular geometries of the protonated water dimer

Accurate quantum-chemical prediction of enthalpies of formation of small molecules in the gas phase

scientific article published on 01 January 2003

Activation enthalpies and entropies of the atropisomerization of substituted butyl-bridged biphenyls.

scientific article published on May 2015

An in-depth study on hydrogen-bonded 3-D frameworks possessing hydrophobic layers and hydrophilic pillars

Analytic calculation of first-order molecular properties at the explicitly correlated second-order Moller-Plesset level: basis-set limits for the molecular quadrupole moments of BH and HF

scientific article published on 01 June 2005

Anharmonic force fields and thermodynamic functions using density functional theory

Approaching Phosphorescence Lifetimes in Solution: The Two-Component Polarizable-Embedding Approximate Coupled-Cluster Method

scientific article published on 23 May 2016

Apriori calculation of molecular properties to chemical accuracy

Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

article

Atropisomerization of di-para-substituted propyl-bridged biphenyl cyclophanes

scientific article

Automated incremental scheme for explicitly correlated methods.

scientific article published in April 2010

Basis Set Limit Coupled Cluster Study of H-Bonded Systems and Assessment of More Approximate Methods

scientific article published on 11 October 2007

Basis set convergence of the interaction energy of hydrogen-bonded complexes

Basis set limit CCSD(T) harmonic vibrational frequencies

scientific article published on 19 May 2007

Basis-set convergence in correlated calculations on Ne, N2, and H2O

Basis-set convergence of correlated calculations on water

Basis-set convergence of the energy in molecular Hartree–Fock calculations

Basis-set convergence of the molecular electric dipole moment

Basis-set convergence of the two-electron Darwin term

article published in 2000

Basis-set extensions for two-component spin-orbit treatments of heavy elements

scientific article published on 22 September 2006

Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory

scientific article published on 01 July 2006

Benchmarking the Lithium–Thiophene Complex ⬇️

scientific article published on 06 December 2012

Bethe-Salpeter correlation energies of atoms and molecules

Calculation of magnetically induced currents in hydrocarbon nanorings.

scientific article published in December 2008

Calculation of the two-electron Darwin term using explicitly correlated wave functions

Characterization of Nonanuclear Europium and Gadolinium Complexes by Gas-Phase Luminescence Spectroscopy

scientific article published on 05 May 2014

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

article published in 2001

Cleavage of the N2 triple bond by the Ti dimer: a route to molecular materials for dinitrogen activation?

scientific article

Communication: A hybrid Bethe-Salpeter/time-dependent density-functional-theory approach for excitation energies

scientific article published on 01 September 2018

Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

scientific article published in January 2016

Communication: Extension of a universal explicit electron correlation correction to general complete active spaces.

scientific article published in June 2013

Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe-Salpeter equation

scientific article

Communication: explicitly-correlated second-order correction to the correlation energy in the random-phase approximation

scientific article published in May 2013

Communication: two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

scientific article

Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12exp(−γr122)

Computational study of the molecular structure and hydrogen bonding in the Hamilton wedge/cyanuric acid binding motif.

scientific article

Correction to Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory

scientific article published on 09 October 2020

Correlation of the structural information obtained for europium-chelate ensembles from gas-phase photoluminescence and ion-mobility spectroscopy with density-functional computations and ligand-field theory.

scientific article published on 13 February 2017

Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion

scientific article published on 01 February 2007

Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies

scientific article published on 01 January 2006

Coupled-cluster theory with simplified linear-r12 corrections: The CCSD(R12) model

scientific article published on 01 February 2005

DFT study of fullerene dimers

scientific article published on 01 December 2005

Density Functional Theory Study of the Formation of Naphthalene and Phenanthrene from Reactions of Phenyl with Vinyl- and Phenylacetylene

scientific article published on 01 January 2007

Density functional study of methyl chemisorption on polycyclic aromatic hydrocarbons

scientific article published on 01 June 2006

Description of spin-orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory

scientific article published on 01 March 2015

Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes

scientific article published on 7 October 2015

Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models

Effect of Proton Substitution by Alkali Ions on the Fluorescence Emission of Rhodamine B Cations in the Gas Phase.

scientific article published on 14 May 2014

Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride

scientific article published on 19 November 2010

Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields

scientific article published on 16 May 2022

Efficient evaluation of one-center three-electron Gaussian integrals

Electron correlation: the many-body problem at the heart of chemistry

scientific article published in June 2007

Electron tunneling from electronically excited states of isolated bisdisulizole-derived trianion chromophores following UV absorption.

scientific article published on 2 April 2013

Erratum: "Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe-Salpeter equation" [J. Chem. Phys. 147, 181101 (2017)].

scientific article

Expanding the coordination cage: a ruthenium(II)-polypyridine complex exhibiting high quantum yields under ambient conditions.

scientific article

Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes.

scientific article published on 7 April 2016

Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory

scientific article published on 03 October 2019

Explicitly correlated electrons in molecules

scientific article published on 29 December 2011

Explicitly correlated ring-coupled-cluster-doubles theory.

scientific article published in May 2015

Extensions of r12 corrections to CC2-R12 for excited states

scientific article published on 01 August 2006

Extrapolation to the limit of a complete basis set for electronic structure calculations on the N 2 molecule

article by Wim Klopper & Trygve Ulf Helgaker published 29 July 1998 in Theoretical Chemistry Accounts

First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom

Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3

scientific article published on 01 September 2005

GW quasiparticle energies of atoms in strong magnetic fields

scientific article published on 01 June 2019

Gas-Phase Photoluminescence Characterization of Stoichiometrically Pure Nonanuclear Lanthanoid Hydroxo Complexes Comprising Europium or Gadolinium.

scientific article published on 14 March 2016

Ge12{Fe(CO)3}8(μ-I)4: a germanium-iron cluster with Ge4, Ge2 and Ge units

scientific article published on 16 January 2018

Global analytical potential energy surface for large amplitude nuclear motions in ammonia

scientific article published on 01 May 2005

Growing graphene sheets from reactions with methyl radicals: a quantum chemical study

scientific article published on 01 August 2006

Heat of formation of the HOSO2 radical from accurate quantum chemical calculations.

scientific article published in September 2008

Heating a bowl of single-molecule-soup: structure and desorption energetics of water-encapsulated open-cage [60] fullerenoid anions in the gas-phase.

scientific article published on 18 April 2011

Highly accurate calculations of molecular electronic structure

Highly soluble fluorine containing Cu(i) AlkylPyrPhos TADF complexes

scientific article published on 16 September 2019

Hydrides and dimers of C(58) fullerenes: structures and stabilities

scientific article published on 17 December 2008

Implementation of the Bethe-Salpeter equation in the TURBOMOLE program

scientific article published on 7 December 2016

In-depth exploration of the photophysics of a trinuclear palladium complex

scientific article published on 01 May 2014

Inclusion of the (T) triples correction into the linear-r12 corrected coupled-cluster model CCSD(R12)

Interaction of dihydrogen with small and light molecules

scientific article published on 07 March 2007

Intrinsic fluorescence properties of rhodamine cations in gas-phase: triplet lifetimes and dispersed fluorescence spectra

scientific article published on 19 April 2013

Ionized, electron-attached, and excited states of molecular systems with spin-orbit coupling: Two-component GW and Bethe-Salpeter implementations

scientific article published on 01 May 2019

Low energy hydrogenation products of extended pi systems CnH2x: a density functional theory search strategy, benchmarked against CCSD(T), and applied to C60.

scientific article

Low-lying electronic states of the Ti2 dimer: electronic absorption spectroscopy in rare gas matrices in concert with quantum chemical calculations

scientific article published on 01 October 2004

Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites.

scientific article published on 7 November 2011

Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons.

scientific article published in July 2009

Mechanochemistry: the effect of dynamics

scientific article published on 26 August 2014

Modeling the Histidine-Phenylalanine Interaction: The NH···π Hydrogen Bond of Imidazole·Benzene

scientific article

Multiple basis sets in calculations of triples corrections in coupled-cluster theory

New accurate reference energies for the G2/97 test set

scientific article published on 01 April 2012

New correlation factors for explicitly correlated electronic wave functions

scientific article published on 01 August 2005

Non-IPR C60 solids

scientific article published on 01 April 2009

Non-covalent Interactions of CO₂ with Functional Groups of Metal-Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems

scientific article published on 01 April 2015

Nucleobase-fluorobenzene interactions: hydrogen bonding wins over pi stacking

scientific article published on 01 January 2007

Nucleophilic additions to alkylidene bis(sulfoxides): stereoelectronic effects in vinyl sulfoxides

scientific article published in January 2008

One-dimensional Cu(II) coordination polymers: tuning the structure by modulating the “carboxylate arm” lengths of polycarboxylate ligands

Oriented Circular Dichroism Analysis of Chiral Surface-Anchored Metal-Organic Frameworks Grown by Liquid-Phase Epitaxy and upon Loading with Chiral Guest Compounds

article

Parity-violating interaction in H2O2 calculated from density-functional theory

Pentagerma[1.1.1]propellane: a combined experimental and quantum chemical study on the nature of the interactions between the bridgehead atoms

scientific article published on 01 January 2009

Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies

scientific article published in August 2008

Photoinitiated Charge Transfer in a Triangular Silver(I) Hydride Complex and Its Oxophilicity

scientific article published on 05 August 2019

Photophysical Properties of Benzoylgermane and para-Substituted Derivatives: Substituent Effects on Electronic Transitions.

scientific article published on 16 September 2016

Quantification of intramolecular cooperativity in polynuclear spin crossover Fe(ii) complexes by density functional theory calculations ⬇️

scientific article published on October 7, 2013

Quantitative quantum chemistry

scholarly article by Trygve Ulf Helgaker et al published 20 August 2008 in Molecular Physics

Reactivity of titanium dimer and molecular nitrogen in rare gas matrices. Vibrational and electronic spectra and structure of Ti2N2.

scientific article

Ridge-tile-like chiral topology: synthesis, resolution, and complete chiroptical characterization of enantiomers of edge-sharing binuclear square planar complexes of Ni(II) bearing achiral ligands

scientific article published on August 2010

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

scientific article published in September 2013

Scalar relativistic explicitly correlated R12 methods

scientific article

Second-order Møller-Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals

Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit

scientific article

Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods

scientific article published on 14 February 2008

Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements

scientific article published on 6 May 2008

Snapshots of the Al-Al sigma-bond formation starting from {AlR2} units: experimental and computational observations

scientific article published on 01 January 2009

Software news and updates. Basis-set completeness profiles in two dimensions

scientific article published in February 2002

Solid C58 films.

scientific article published on 16 June 2005

Spin flipping in ring-coupled-cluster-doubles theory

Strong N-H...pi hydrogen bonding in amide-benzene interactions

scientific article published in March 2009

Structure revision of plakotenin based on computational investigation of transition states and spectroscopic properties

scientific article published on 19 January 2012

Substitutional photoluminescence modulation in adducts of a europium chelate with a range of alkali metal cations: a gas-phase study.

scientific article published on 26 December 2013

Switchable open-cage fullerene for water encapsulation

scientific article published on 01 December 2010

Synthesis, structure, and characterization of dinuclear copper(I) halide complexes with P^N ligands featuring exciting photoluminescence properties.

scientific article published on 12 October 2012

Tethering for selective synthesis of 2,2'-biphenols: the acetal method

scientific article

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical data

The MP2-F12 method in the TURBOMOLE program package

scientific article (publication date: 17 May 2011)

The Structure of Diphenyl Ether-Methanol in the Electronically Excited and Ionic Ground States: A Combined IR/UV Spectroscopic and Theoretical Study.

scientific article

The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory

scientific article published on 01 May 2019

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

scientific article published on 01 April 2020

The formal combination of three singlet biradicaloid entities to a singlet hexaradicaloid metalloid Ge14[Si(SiMe3)3]5[Li(THF)2]3 cluster

scientific article published on 08 February 2011

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

scientific article

The geminal basis in explicitly correlated wave functions

The plakotenins: biomimetic Diels-Alder reactions, total synthesis, structural investigations, and chemical biology

scientific article

The spin coupling in the diiron complex [Fe2(hpdta)(H2O)3Cl]

scientific article published on 12 February 2007

The weak orthogonality functional in explicitly correlated pair theories

scientific article published in November 2007

Time-resolved IR spectroscopy of a trinuclear palladium complex in solution

scientific article published on 11 May 2015

Tris(3,5-dimethylpyrazolyl)methane-based heterobimetallic complexes that contain Zn - and Cd - transition-metal bonds: synthesis, structures, and quantum chemical calculations

scientific article published on 23 December 2014

Turbomole

scientific article (publication date: 8 July 2013)

Ultrafast excited-state relaxation of a binuclear Ag(i) phosphine complex in gas phase and solution.

scientific article published on 22 August 2017

Unexpected Trimerization of Pyrazine in the Coordination Sphere of Low-Valent Titanocene Fragments

scientific article published on 01 August 2009

Unprecedented pseudo-ortho and ortho metallation of [2.2]paracyclophanes--a methyl group matters

scientific article published on 01 March 2015

[(Pb6I8){Mn(CO)5}6](2-): an octahedral (M6X8)-like cluster with inverted bonding

scientific article published on 01 April 2015

[BMIm]2[Mn(CO)3(GeI3)3]: Carbonyl Compound with an {MnGe3} Cluster Unit

scientific article published on 26 August 2020

[Pb{Mn(CO)5}3][AlCl4]: a lead-manganese carbonyl with AlCl4-linked PbMn3 clusters

scientific article published on 01 April 2019

[XIm][FeI(CO)3(SnI3)2] (XIm: EMIm, EHIm, PMIm) containing a barbell-shaped FeSn2-carbonyl complex

scientific article published on 26 July 2012

[{Fe(CO)3}4{SnI}6I4]2-: the first bimetallic adamantane-like cluster

scientific article published on 17 September 2012

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