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List of works by Christof Hättig

A combined experimental and computational study on the adsorption and reactions of NO on rutile TiO2.

scientific article published on 21 November 2012

A pair natural orbital based implementation of CCSD excitation energies within the framework of linear response theory

scientific article published on 01 April 2018

A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies.

scientific article published in August 2013

A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters

scientific article published on 20 September 2019

Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of neon gas

Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene.

scientific article published in August 2003

Accuracy of Explicitly Correlated Local PNO-CCSD(T).

scientific article published on 17 May 2017

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

scientific article published on 01 October 2009

Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2)

scientific article published on 10 August 2018

Analytic Molecular Hessian Calculations for CC2 and MP2 Combined with the Resolution of Identity Approximation.

scientific article published on 28 February 2013

Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding

scientific article published on 01 May 2020

Anchoring of palladium nanoparticles on N-doped mesoporous carbon

scientific article published on 16 September 2020

Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives

scientific article published on 18 January 2019

Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions.

scientific article published on October 2009

Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements ⬇️

scientific article published on March 28, 2012

Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials

scientific article published on 25 February 2020

Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states

scientific article published on 05 June 2008

Benchmarks 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.

scientific article

Bidentate cycloimidate palladium complexes with aliphatic and aromatic anagostic bonds

scientific article published on 01 June 2014

COSMO-RI-ADC(2) excitation energies and excited state gradients

scientific article published on 01 June 2018

Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics

scientific article published on 04 November 2020

Circularly polarised fluorescence and phosphorescence calculations on organic molecules using the approximate coupled-cluster model CC2

scientific article published on 01 August 2018

Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals.

scientific article

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

scientific article published on 01 June 2010

Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants.

scientific article published on 15 April 2013

Correction to Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States.

scientific article published on 27 June 2017

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

Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.

scientific article published on 31 January 2006

Embedded cluster density functional and second-order Møller-Plesset perturbation theory study on the adsorption of N2 on the rutile (110) surface ⬇️

scientific article published on September 21, 2012

Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations

scientific article published on 02 February 2022

Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation.

scientific article published on December 2015

Excited-state intramolecular proton transfer: a survey of TDDFT and RI-CC2 excited-state potential energy surfaces

scientific article published on 01 April 2005

Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems.

scientific article published on 12 September 2014

Explicitly correlated electrons in molecules

scientific article published on 29 December 2011

Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations.

scientific article published on 6 May 2016

Extensions of r12 corrections to CC2-R12 for excited states

scientific article published on 01 August 2006

Femtosecond pump/probe photoelectron spectroscopy of isolated C60 negative ions

scientific article published on 01 August 2006

Formation of weakly bound, ordered adlayers of CO on rutile TiO2(110): a combined experimental and theoretical study

scientific article published on 01 April 2009

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

Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model

scientific article published on 01 April 2007

High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: a comparison with density functional results

scientific article published on 01 March 2006

Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-zeta basis sets

scientific article published on 01 August 2009

How a linear triazene photoisomerizes in a volume-conserving fashion

scientific article published on 01 November 2018

Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques

scientific article published on 01 July 2020

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

Intramolecular charge-transfer mechanism in quinolidines: the role of the amino twist angle

scientific article published on 01 December 2006

Investigation of interstitial hydrogen and related defects in ZnO.

scientific article published on 6 November 2012

Large scale polarizability calculations using the approximate coupled cluster model CC2 and MP2 combined with the resolution-of-the-identity approximation.

scientific article

Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals.

scientific article published in May 2012

Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.

scientific article published in August 2011

Local pair natural orbitals for excited states ⬇️

scientific article published on 01 December 2011

Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

scientific article published on 23 December 2020

Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory

scientific article published on 01 September 2020

Microwave and theoretical investigation of the internal rotation in m-cresol

scientific article published on 01 May 2006

OPEP: a tool for the optimal partitioning of electric properties.

scientific article

On the internal rotations in p-cresol in its ground and first electronically excited states

scientific article published on 01 July 2007

On the nature of the low-lying singlet states of 4-(Dimethyl-amino)benzonitrile.

scientific article

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.

scientific article published in September 2006

Optical rotation calculations on large molecules using the approximate coupled cluster model CC2 and the resolution-of-the-identity approximation.

scientific article

Origin-independent two-photon circular dichroism calculations in coupled cluster theory

scientific article

PERI-CC2: A Polarizable Embedded RI-CC2 Method.

scientific article published on 9 August 2012

Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques

scientific article published in December 2016

Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2'-hydroxyphenyl)benzotriazole

scientific article published on 01 May 2006

Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations

scientific article published on 28 July 2015

Prediction of vibrational frequencies of possible intermediates and side products of the methanol synthesis on ZnO(0001) by ab initio calculations

scientific article published on 01 January 2012

Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level.

scientific article published on 2 June 2007

Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs.

scientific article

Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States

scientific article published on 03 March 2016

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

scientific article published on 01 May 2020

Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: the role of electron-driven proton-transfer processes.

scientific article

The Cotton-Mouton effect of neon and argon: a benchmark study using highly correlated coupled cluster wave functions

scientific article published on 01 November 2004

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

The MP2-F12 method in the TURBOMOLE program package

scientific article (publication date: 17 May 2011)

The accuracy of ab initio molecular geometries for systems containing second-row atoms

scientific article published on 01 November 2005

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study

scientific article published on 29 November 2010

Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline

scientific article published on 31 March 2015

UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution

scientific article published on 03 January 2019

Ultrafast Dynamics of a Triazene: Excited-State Pathways and the Impact of Binding to the Minor Groove of DNA and Further Biomolecular Systems.

scientific article published on 20 April 2017

Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants

scientific article published on 01 November 2014

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