about
The MP2-F12 method in the TURBOMOLE program packageThe Dalton quantum chemistry program systemBenchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data.Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: the role of electron-driven proton-transfer processes.Large scale polarizability calculations using the approximate coupled cluster model CC2 and MP2 combined with the resolution-of-the-identity approximation.Optical rotation calculations on large molecules using the approximate coupled cluster model CC2 and the resolution-of-the-identity approximation.Origin-independent two-photon circular dichroism calculations in coupled cluster theory.Accuracy of Explicitly Correlated Local PNO-CCSD(T).Investigation of interstitial hydrogen and related defects in ZnO.Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs.Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation.Analytic Molecular Hessian Calculations for CC2 and MP2 Combined with the Resolution of Identity Approximation.Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions.Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene.On the nature of the low-lying singlet states of 4-(Dimethyl-amino)benzonitrile.A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies.Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants.A combined experimental and computational study on the adsorption and reactions of NO on rutile TiO2.Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals.Correction to Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States.Ultrafast Dynamics of a Triazene: Excited-State Pathways and the Impact of Binding to the Minor Groove of DNA and Further Biomolecular Systems.Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques.Optical properties of N-succinimidyl bithiophene and the effects of the binding to biomolecules: comparison between coupled-cluster and time-dependent density functional theory calculations and experiments.Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations.Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems.PERI-CC2: A Polarizable Embedded RI-CC2 Method.Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals.Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level.Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.OPEP: a tool for the optimal partitioning of electric properties.The charge-transfer states in a stacked nucleobase dimer complex: A benchmark studyHow a linear triazene photoisomerizes in a volume-conserving fashionFemtosecond pump/probe photoelectron spectroscopy of isolated C60 negative ionsThe accuracy of ab initio molecular geometries for systems containing second-row atomsUV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous SolutionCoupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energiesCoupled-cluster theory with simplified linear-r12 corrections: The CCSD(R12) modelIntramolecular charge-transfer mechanism in quinolidines: the role of the amino twist angleExcited-state intramolecular proton transfer: a survey of TDDFT and RI-CC2 excited-state potential energy surfaces
P50
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P50
description
researcher
@en
wetenschapper
@nl
name
Christof Hättig
@en
Christof Hättig
@nl
type
label
Christof Hättig
@en
Christof Hättig
@nl
prefLabel
Christof Hättig
@en
Christof Hättig
@nl
P106
P2456
P31
P496
0000-0002-5752-2710