Stephan P. A. Sauer

All papers authored by Stephan P. A. Sauer

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2021 Ramiro S. Galeano Carrano, Ramiro S. Galeano Carrano, Patricio F. Provasi

, Marta B. Ferraro

, Ibon Alkorta

, José Elguero

, Stephan P. A. Sauer

A Density Functional Theory Study of Optical Rotation in some Aziridine and Oxirane derivatives

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2020 Anna Kristina Schnack-Petersen

, Mats Simmermacher

, Elke Fasshauer

, Hans Jørgen A.-A. Jensen

, Stephan P. A. Sauer

The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

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2019 Pi A. B. Haase

, Rasmus Faber, Patricio F. Provasi, Stephan P. A. Sauer

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

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Anders S. Larsen, Mark A. Olsen, Hadeel Moustafa, Flemming H. Larsen

, Stephan P. A. Sauer

, Jukka Rantanen

, Anders Ø. Madsen

Determining short-lived solid forms during phase transformations using molecular dynamics

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2018 Anna Kristina Schnack-Petersen

, Pi A. B. Haase

, Rasmus Faber

, Patricio F. Provasi

, Stephan P. A. Sauer

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

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Gabriel I. Pagola

, Martin A. B. Larsen

, Marta Ferraro

, Stephan P. A. Sauer

The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2

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Patrick A. Aggelund

, Stephan P. A. Sauer

, Frank Jensen

Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

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Stephan P. A. Sauer

, John R. Sabin, Jens Oddershede

Z-dependence of mean excitation energies for second and third row atoms and their ions

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Q. Nénon

, A. Sicard, P. Kollmann

, H. B. Garrett

, S. P. A. Sauer

, C. Paranicas

A Physical Model of the Proton Radiation Belts of Jupiter inside Europa's Orbit

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Pi A. B. Haase

, Michal Repisky

, Stanislav Komorovsky

, Jesper Bendix

, Stephan P. A. Sauer

Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

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Daniel Szunyogh

, Ryan M. L. McFadden

, Victoria L. Karner, Aris Chatzichristos, Thomas Day Goodacre, Martin H. Dehn, Lia Formenti, Derek Fujimoto

, Alexander Gottberg, Evan Kallenberg, Ildikó Kálomista

, Robert F. Kiefl, Flemming H. Larsen

, Jens Lassen

, C. D. Philip Levy and 11 other authors

Direct observation of Mg²⁺complexes in ionic liquid solutions by³¹Mg β-NMR spectroscopy

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2017 Pi A. B. Haase

, Michal Repisky

, Stanislav Komorovsky

, Jesper Bendix

, Stephan P. A. Sauer

Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

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2016 Birgitte O. Milhøj

, Stephan P. A. Sauer

The Effect of Solvation on the Radiation Damage Rate Constants for Adenine

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Rasmus Faber, Aneta Buczek, Teobald Kupka, Stephan P. A. Sauer

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

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Stephan P. A. Sauer

, Ivana Paidarová, Petr Čársky, Roman Čurík

Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

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2015 Rasmus Faber, Stephan P. A. Sauer

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

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M. Natalia C. Zarycz, Patricio F. Provasi

, Stephan P. A. Sauer

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

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Klaudia Radula-Janik, Teobald Kupka, Krzysztof Ejsmont, Zdzisław Daszkiewicz, Stephan P. A. Sauer

DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole

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Marzena Jankowska, Teobald Kupka, Leszek Stobiński, Rasmus Faber, Evanildo G. Lacerda, Stephan P. A. Sauer

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

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Birgitte O. Milhøj, Stephan P. A. Sauer

Insight into the Mechanism of the Initial Reaction of an OH Radical with DNA/RNA Nucleobases: A Computational Investigation of Radiation Damage

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All papers authored by Stephan P. A. Sauer