Stephan P. A. Sauer

Papers authored by Stephan P. A. Sauer

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2013 Asmus Ougaard Dohn, Klaus B. Moller, Klaus Braagaard Møller, Stephan P. A. Sauer

Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

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Yury Yu-U. Rusakov, Leonid B. Krivdin, Freja F. Østerstrøm, Freja F. Osterstrøm, Stephan P. A. Sauer

, Vladimir A. Potapov, Svetlana V. Amosova

First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: Tellurophene and divinyl telluride

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

On the Determination of the Mean Excitation Energy of Water

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2012 Thomas S. Kuhlman, Stephan P. A. Sauer

, Theis I. So̸lling, Klaus B. Mo̸ller

Symmetry, vibrational energy redistribution and vibronic coupling: The internal conversion processes of cycloketones

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Stephan P. A. Sauer

, {Stephan P. A.} Sauer

Special Issue on Nuclear Magnetic Resonance Spin-Spin Coupling Constants - Calculations and Measurements

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R. D. Wigglesworth, W. T. Raynes, Stephan P. A. Sauer

, J. Oddershede

Calculated spin-spin coupling surfaces in the water molecule; prediction and analysis of J(O, H), J(O, D) and J(H, D) in water isotopomers

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Patricio F. Provasi, María Cristina Caputo, Stephan P. A. Sauer

, Ibon Alkorta

, José Elguero

Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants

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Janus J. Eriksen

, Stephan P. A. Sauer

, Kurt V. Mikkelsen, Hans J. Aa Jensen, Hans J. A.-A. Jensen

, Jacob Kongsted

On the importance of excited state dynamic response electron correlation in polarizable embedding methods

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Hanna Kjaer, Stephan P. A. Sauer, Monia R. Nielsen, Gabriel I. Pagola, Marta B. Ferraro, Paolo Lazzeretti, Stephan P. A. Sauer

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study

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Rasmus Faber, Stephan P. A. Sauer

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

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Vaida Arcisauskaite, Stefan Knecht, Stephan P. A. Sauer

, Lars Hemmingsen

Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds

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Vaida Arcisauskaite, Stefan Knecht, Stephan P. A. Sauer

, Lars Hemmingsen

Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods

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

Improving the calculation of Electron Paramagnetic Resonance hyperfine coupling tensors for d-block metals

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Ivana Paidarová, Stephan P. A. Sauer

A Comparison of Density Functional Theory and Coupled Cluster Methods for the Calculation of Electric Dipole Polarizability Gradients of Methane

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Qingyu Kong, Kasper S. Kjaer, Kristoffer Haldrup

, Stephan P. A. Sauer

, Tim Brandt van Driel, Morten Christensen

, Martin M. Nielsen, Michael Wulff

Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results

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2011 Stephan P. A. Sauer

, Jens Oddershede, John R. Sabin

Theory and Calculation of Stopping Cross Sections of Nucleobases for Swift Ions

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Erik Donovan Hedegard, Jacob Kongsted, Stephan P. A. Sauer

Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc-Zn

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Hanna Kjær, Stephan P. A. Sauer

Pople Style Basis Sets for the Calculation of NMR Spin-Spin Coupling Constants: the 6-31G-J and 6-311G-J Basis Sets

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

, Małgorzata A. Broda

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

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Hanna Kjaer, Stephan P. A. Sauer

, Jacob Kongsted

The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation

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Papers authored by Stephan P. A. Sauer