Stephan P. A. Sauer

Papers authored by Stephan P. A. Sauer

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2015 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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Thorbjørn J. Morsing, Anders Reinholdt, Stephan P. A. Sauer

, Jesper Bendix

Ligand Sphere Conversions in Terminal Carbide Complexes

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Birgitte O. Milhøj, Stephan P. A. Sauer

Kinetics and Thermodynamics of the Reaction between the•OH Radical and Adenine: A Theoretical Investigation

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

Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole

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Stephan P. A. Sauer

, Jens Oddershede, John R. Sabin

The Mean Excitation Energy of Atomic Ions

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Jacob Ingemar Olsen, Stephan P. A. Sauer

, Christian Marcus Pedersen, Mikael Bols

Exploring the relationship between the conformation and pKa: can a pKavalue be used to determine the conformational equilibrium?

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2014 Micke Lisbjerg, Bjarne E. Nielsen, Birgitte O. Milhøj, Stephan P. A. Sauer

, Michael Pittelkow

Anion binding by biotin[6]uril in water

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M. Natalia C. Zarycz, M. Natalia C. Zarycz, Stephan P. A. Sauer

, Patricio F. Provasi

Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

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Teobald Kupka, Leszek Stobiński, Michał Stachów, Marzena Nieradka, Klaudia Radula Janik, L. Stobi?ski, Jakub Kaminsky, Stephan P. A. Sauer

, {Stephan P. A.} Sauer

From molecular modelling to nanotechnology and clean energy

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Janus Juul Eriksen

, Lukasz Michal Solanko, Lina J. Nåbo

, Daniel Wüstner, Stephan P. A. Sauer

, Jacob Kongsted

The Second-Order Polarization Propagator Approximation (SOPPA) method coupled to the polarizable continuum model

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Marina Sánchez, Ibon Alkorta

, José Elguero, Marta B. Ferraro, Stephan P. A. Sauer

On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide

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2013 Stephan P. A. Sauer

, Inam Ul Haq, John R. Sabin, Jens Oddershede, Ove Christiansen, Sonia Coriani

Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2molecule

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Birgitte Olai Milhøj, Erik D. Hedegård, Stephan P. A. Sauer

On the Use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings: A Study on Model Systems for Bio-Inorganic Fe and Co Complexes

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Janus J. Eriksen, Stephan P. A. Sauer

, Kurt V. Mikkelsen, Ove Christiansen, Hans Jørgen A.-A. Jensen, Jacob Kongsted

Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

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Erik D. Hedegård, Jacob Kongsted, Stephan P. A. Sauer

Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory

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Thorbjørn J. Morsing, Stephan P. A. Sauer

, Høgni Weihe, Jesper Bendix

, Anders Døssing

Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands

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Vladimír Špirko, Stephan P. A. Sauer

, Krzysztof Szalewicz

Relation between properties of long-range diatomic bound states

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Stephan P. A. Sauer

, Vladimír Špirko

Effective potential energy curves of the ground electronic state of CH+

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John R. Sabin, Jens Oddershede, Stephan P. A. Sauer

Glycine: Theory of the Interaction with Fast Ion Radiation

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T. S. Kuhlman, S. P. A. Sauer

, T. I. Solling, K. B. Moller

Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion in Cyclobutanone and Cyclopentanone

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Papers authored by Stephan P. A. Sauer