Lista de obras -

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

artículo científico publicado en 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.

artículo científico publicado en 2013

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

artículo científico publicado en 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.

artículo científico publicado en 2003

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

artículo científico publicado en 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)

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2019

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

artículo científico publicado en 2009

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

artículo científico publicado el 28 de marzo de 2012

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

artículo científico publicado en 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.

artículo científico publicado en 2013

Bidentate cycloimidate palladium complexes with aliphatic and aromatic anagostic bonds

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 2010

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

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 2006

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

artículo científico publicado el 21 de septiembre de 2012

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

artículo científico publicado en 2022

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

artículo científico publicado en 2015

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

artículo científico publicado en 2005

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

artículo científico publicado en 2014

Explicitly correlated electrons in molecules

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 2006

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2009

How a linear triazene photoisomerizes in a volume-conserving fashion

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2006

Investigation of interstitial hydrogen and related defects in ZnO.

artículo científico publicado en 2012

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

artículo científico publicado en 2012

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

artículo científico publicado en 2012

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

artículo científico publicado en 2011

Local pair natural orbitals for excited states ⬇️

artículo científico publicado el 7 de diciembre de 2011

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

artículo científico publicado en 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

artículo científico publicado en 2006

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

artículo científico publicado en 2003

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.

artículo científico publicado en 2004

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.

artículo científico publicado en 2006

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

artículo científico publicado en 2014

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

artículo científico publicado en 2016

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

artículo científico publicado en 2012

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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2007

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

artículo científico publicado en 2011

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

artículo científico publicado en 2016

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

artículo científico publicado en 2020

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

artículo científico publicado en 2005

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

artículo científico publicado en 2004

The Dalton quantum chemistry program system

artículo científico publicado en 2014

The MP2-F12 method in the TURBOMOLE program package

artículo científico publicado en 2011

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

artículo científico publicado en 2005

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

artículo científico publicado en 2010

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

artículo científico publicado en 2015

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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 2014

Lista de obras de

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

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

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

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

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.

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

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

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

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

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

Anchoring of palladium nanoparticles on N-doped mesoporous carbon

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

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

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

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

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

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.

Bidentate cycloimidate palladium complexes with aliphatic and aromatic anagostic bonds

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Explicitly correlated electrons in molecules

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

Extensions of r12 corrections to CC2-R12 for excited states

Femtosecond pump/probe photoelectron spectroscopy of isolated C60 negative ions

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

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

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

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

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

How a linear triazene photoisomerizes in a volume-conserving fashion

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

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

Investigation of interstitial hydrogen and related defects in ZnO.

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

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.

Local pair natural orbitals for excited states ⬇️

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

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

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

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

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

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

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.

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

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

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

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

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

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

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

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

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

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

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

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

The Dalton quantum chemistry program system

The MP2-F12 method in the TURBOMOLE program package

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

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

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

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

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