R. Faber

发表

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

Javier Cerezo, S. Coriani, F. D. de Groot, 2019, The Journal of Chemical Physics.

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

C. Hättig, S. Coriani, F. Santoro, 2018, Journal of chemical theory and computation.

How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation.

A. Krylov, S. Coriani, K. Nanda, 2020, Physical chemistry chemical physics : PCCP.

Core-valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies.

S. Coriani, R. Faber, 2020, Physical chemistry chemical physics : PCCP.

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

C. Hättig, S. Coriani, R. Faber, 2020, The Journal of chemical physics.

SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons

S. Sauer, R. Faber, 2015 .

Resonant Inelastic X-Ray Scattering and Non Resonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

S. Coriani, R. Faber, 2018 .

NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin-spin coupling.

David J. D. Wilson, S. Sauer, M. Jaszuński, 2020, Physical chemistry chemical physics : PCCP.

How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation.

A. Krylov, S. Coriani, K. Nanda, 2019, Physical chemistry chemical physics : PCCP.

RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants

Anna Kristina Schnack-Petersen, Pi A. B. Haase, Rasmus Faber, 2018, J. Comput. Chem..

Spin‐orbit ZORA and four‐component Dirac–Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers

Rasmus Faber, Stephan P. A. Sauer, Marzena Jankowska, 2016, J. Comput. Chem..

On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

T. Kupka, S. Sauer, A. Buczek, 2017 .

Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2) and SOPPA(CCSD) methods.

A. Ligabue, S. Sauer, R. Faber, 2020, Journal of chemical theory and computation.

On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin–spin coupling constants: some difficult cases

S. Sauer, R. Faber, 2018, Theoretical Chemistry Accounts.

Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels.

J. Gauss, S. Sauer, R. Faber, 2017, Journal of chemical theory and computation.

On the discrepancy between theory and experiment for the F-F spin-spin coupling constant of difluoroethyne.

S. Sauer, R. Faber, 2012, Physical chemistry chemical physics : PCCP.

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.

Roberto Di Remigio, Xin Li, Trygve Helgaker, 2020, The Journal of chemical physics.

Chapter 7:Rovibrational and Temperature Effects in Theoretical Studies of NMR Parameters

S. Sauer, Jakub Kaminský, R. Faber, 2016 .

Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies

Pi A. B. Haase, Rasmus Faber, Stephan P A Sauer, 2019, J. Comput. Chem..

Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges.

Sonia Coriani, Henrik Koch, Rasmus Faber, 2019, The Journal of chemical physics.

Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory.

Sonia Coriani, Rasmus Faber, S. Coriani, 2018, Journal of chemical theory and computation.