Dr Stephan P. A. Sauer
University of Copenhagen
Professor, Chemistry
Denmark
My co-authors include
Kestutis Aidas
Gustavo Adolfo Aucar
Wojciech Gadomski
My Publications
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study ...
Molecular Physics
June 2018
A Physical Model of the Proton Radiation Belts of Jupiter inside Europa's Orbit
Journal of Geophysical Research Space Physics
May 2018
Z-dependence of mean excitation energies for second and third row atoms and their ions
The Journal of Chemical Physics
May 2018
Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexaf...
Chemistry - A European Journal
April 2018
Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Comple...
Chemistry - A European Journal
December 2017
Molecular Switching in Confined Spaces: Effects of Encapsulating the DHA/VHF Photo-Swit...
Chemistry - A European Journal
September 2017
Molecular Switching in Confined Spaces: Effects of Encapsulating the DHA/VHF Photo-Swit...
Chemistry - A European Journal
September 2017
Mean excitation energies for molecular ions
Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Ma...
March 2017
Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclea...
EPL (Europhysics Letters)
March 2017
Azadioxatriangulenium and Diazaoxatriangulenium: Quantum Yields and Fundamental Photoph...
ACS Omega
January 2017
Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the...
Journal of Chemical Theory and Computation
January 2017
Continuum Contributions to Dipole Oscillator-Strength Sum Rules for Hydrogen in Finite ...
January 2017
The Effect of Solvation on the Radiation Damage Rate Constants for Adenine
ChemPhysChem
August 2016
On the convergence of zero-point vibrational corrections to nuclear shieldings and shie...
Molecular Physics
July 2016
Calculation of dipole polarizability derivatives of adamantane and their use in electro...
The European Physical Journal D
May 2016
Ligand Sphere Conversions in Terminal Carbide Complexes
Organometallics
January 2016
On the truncation of the number of excited states in density functional theory sum-over...
The Journal of Chemical Physics
December 2015
DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-...
Structural Chemistry
December 2015
Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections...
Journal of Computational Chemistry
October 2015
Insight into the Mechanism of the Initial Reaction of an OH Radical with DNA/RNA Nucleo...
Chemistry - A European Journal
October 2015
Performance of SOPPA-based methods in the calculation of vertical excitation energies a...
Molecular Physics
July 2015
Kinetics and Thermodynamics of the Reaction between the • OH Radical and Adenine: A Th...
The Journal of Physical Chemistry A
June 2015
Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl...
Structural Chemistry
January 2015
Anion binding by biotin[6]uril in water
Organic & Biomolecular Chemistry
January 2015
Exploring the relationship between the conformation and pKa: can a pKa value be used to...
Organic & Biomolecular Chemistry
January 2015
The Mean Excitation Energy of Atomic Ions
January 2015
SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of ...
January 2015
Communication: Localized molecular orbital analysis of the effect of electron correlati...
The Journal of Chemical Physics
October 2014
New Members of the Deutsche Akademie der Naturforscher Leopoldina / Teacher of the Year...
Angewandte Chemie International Edition
October 2014
Neue Mitglieder der Deutschen Akademie der Naturforscher Leopoldina / Preis für den Doz...
Angewandte Chemie
October 2014
The Second-Order Polarization Propagator Approximation (SOPPA) method coupled to the po...
Computational and Theoretical Chemistry
July 2014
Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Dens...
Current Inorganic Chemistry
February 2014
On the Use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings: A...
Current Inorganic Chemistry
February 2014
On the transferability of atomic contributions to the optical rotatory power of hydroge...
Molecular Physics
January 2014
Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne ...
Molecular Physics
November 2013
The Dalton quantum chemistry program system
Wiley Interdisciplinary Reviews Computational Molecular Science
September 2013
Halogen effect on structure and13C NMR chemical shift of 3,6-disubstituted-N-alkyl carb...
Organic Magnetic Resonance
August 2013
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete bas...
Organic Magnetic Resonance
June 2013
Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory
Journal of Chemical Theory and Computation
May 2013
Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in...
Molecular Physics
May 2013
Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determi...
Inorganica Chimica Acta
February 2013
Relation between properties of long-range diatomic bound states
Physical Review A
January 2013
Effective potential energy curves of the ground electronic state of CH+
The Journal of Chemical Physics
January 2013
On the Determination of the Mean Excitation Energy of Water
January 2013
First example of a high-level correlated calculation of the indirect spin–spin coupling...
Physical Chemistry Chemical Physics
January 2013
Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion ...
EPJ Web of Conferences
January 2013
Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride...
Computational and Theoretical Chemistry
October 2012
On the importance of excited state dynamic response electron correlation in polarizable...
Journal of Computational Chemistry
June 2012
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A...
Journal of Computational Chemistry
May 2012
ChemInform Abstract: Mean Excitation Energies for Biomolecules: Glycine to DNA
ChemInform
May 2012
Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors...
Physical Chemistry Chemical Physics
January 2012
Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 1...
Physical Chemistry Chemical Physics
January 2012
Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and compariso...
Physical Chemistry Chemical Physics
January 2012
Additions and corrections
Physical Chemistry Chemical Physics
January 2012
On the discrepancy between theory and experiment for the F–F spin–spin coupling constan...
Physical Chemistry Chemical Physics
January 2012
Symmetry, vibrational energy redistribution and vibronic coupling: The internal convers...
The Journal of Chemical Physics
January 2012
A comparison of density functional theory and coupled cluster methods for the calculati...
January 2012
Theoretical study of the triplet excited state of PtPOP and the exciplexes M-PtPOP (M=T...
Chemical Physics
January 2012
Pople Style Basis Sets for the Calculation of NMR Spin–Spin Coupling Constants: the 6-3...
Journal of Chemical Theory and Computation
December 2011
Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupl...
Journal of Chemical Theory and Computation
December 2011
Theory and Calculation of Stopping Cross Sections of Nucleobases for Swift Ions
November 2011
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequ...
Journal of Molecular Modeling
October 2011
The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetam...
Journal of Computational Chemistry
August 2011
Molecular Electromagnetism
August 2011
Introduction
August 2011
Perturbation Theory
August 2011
Electric Properties
August 2011
Magnetic Properties
August 2011
Derivative Methods
August 2011
Properties Related to Nuclear Motion
August 2011
Frequency‐Dependent and Spectral Properties
August 2011
Vibrational Contributions to Molecular Properties
August 2011
Short Review of Electronic Structure Methods
August 2011
Perturbation and Response Theory with Approximate Wavefunctions
August 2011
Examples of Calculations and Practical Issues
August 2011
The Schrödinger Equation in the Presence of Fields
August 2011
Approximations to Exact Perturbation and Response Theory Expressions
August 2011
Erratum to: Electric field effects on nuclear spin–spin coupling tensors and chiral dis...
Theoretical Chemistry Accounts
August 2011
Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical Shifts
Journal of Chemical Theory and Computation
July 2011
An Isofagomine Analogue with an Amidine at the Pseudoanomeric Position
Organic Letters
June 2011
Heterobimetallic Nitride Complexes from Terminal Chromium(V) Nitride Complexes: Hyperfi...
Angewandte Chemie
April 2011
Heterobimetallic Nitride Complexes from Terminal Chromium(V) Nitride Complexes: Hyperfi...
Angewandte Chemie International Edition
April 2011
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnet...
Organic Magnetic Resonance
March 2011
Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin–spin coupling cons...
Chemical Physics
March 2011
Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg comp...
The Journal of Chemical Physics
January 2011
Benchmarking the multipole shielding polarizability/reaction field approach to solvatio...
The Journal of Chemical Physics
January 2011
Mean Excitation Energies for Biomolecules
January 2011
Calculated rotational and vibrational g factors of LiH X 1Σ+ and evaluation of paramete...
International Journal of Quantum Chemistry
December 2010
Mean Excitation Energies and Their Directional Characteristics for Energy Deposition b...
The Journal of Physical Chemistry C
December 2010
Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination ...
Theoretical Chemistry Accounts
November 2010
Stopping power of molecules for fast ions
Molecular Physics
November 2010
Communication: Rotational g-factor and spin-rotation constant of CH+
The Journal of Chemical Physics
November 2010
David M. Bishop
International Journal of Quantum Chemistry
September 2010
David M. Bishop Curriculum Vitae
International Journal of Quantum Chemistry
September 2010
David M. Bishop: Esteemed colleague and dear friend
International Journal of Quantum Chemistry
August 2010
Comparison of the directional characteristics of swift ion excitation for two small bio...
The European Physical Journal D
February 2010
Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, ...
Molecular Physics
February 2010
Mean Excitation Energies and Energy Deposition Characteristics of Bio-organic Molecules
The Journal of Physical Chemistry
January 2010
The Effect of Solvation on the Mean Excitation Energy of Glycine
The Journal of Physical Chemistry Letters
January 2010
Back matter
Physical Chemistry Chemical Physics
January 2010
Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and ...
The Journal of Chemical Physics
January 2010
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
The Journal of Chemical Physics
January 2010
Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The ...
The Journal of Chemical Physics
January 2010
Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constan...
The Journal of Chemical Physics
January 2010
Partial charges as reactivity descriptors for nitrido complexes
Journal of Molecular Structure THEOCHEM
November 2009
Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitatio...
The Journal of Physical Chemistry A
October 2009
Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterativ...
Journal of Chemical Theory and Computation
March 2009
Analysis of isotope effects in NMR one-bond indirect nuclear spin–spin coupling constan...
Physical Chemistry Chemical Physics
January 2009
Structural trends of77Se1H spin-spin coupling constants and conformational behavior of...
Organic Magnetic Resonance
January 2009
Prediction of spin-spin coupling constants in solution based on combined density functi...
The Journal of Chemical Physics
January 2009
On the relation between the non-adiabatic vibrational reduced mass and the electric dip...
Theoretical Chemistry Accounts
December 2008
The Anomalous Deuterium Isotope Effect in the NMR Spectrum of Methane: An Analysis in L...
ChemPhysChem
June 2008
On the aromaticity of tetrathiafulvalene cations
Chemical Physics Letters
March 2008
On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Reso...
Journal of Chemical Theory and Computation
February 2008
Calculations of Polarizabilities and Their Gradients for Electron Energy-Loss Spectroscopy
Collection of Czechoslovak Chemical Communications
January 2008
Atomic partition of the optical rotatory power of methylhydroperoxide
The Journal of Chemical Physics
January 2008
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
The Journal of Chemical Physics
January 2008
A Comparison of Møller-Plesset and Coupled Cluster Linear Response Theory Methods for t...
Collection of Czechoslovak Chemical Communications
January 2008
Benchmarks for electronically excited states: Time-dependent density functional theory ...
The Journal of Chemical Physics
January 2008
Amino Acid Mean Excitation Energies and Directional Dependencies from Core and Bond Cal...
January 2008
Correlated Linear Response Calculations of the C6 Dispersion Coefficients of Hydrogen H...
Computing Letters
November 2007
The Rotational g Factor of Diatomic Molecules in State 1 Σ+ or 0+
March 2007
Gauge invariant calculations of nuclear magnetic shielding constants using the continuo...
The Journal of Chemical Physics
January 2007
On the Angular Dependence of the Vicinal Fluorine−Fluorine Coupling Constant in 1,2-Dif...
Journal of Chemical Theory and Computation
July 2006
Directional Dependence of the Mean Excitation Energy and Spectral Moments of the Dipole...
The Journal of Physical Chemistry A
July 2006
Two-photon absorption cross sections: An investigation of the accuracy of calculated ab...
The Journal of Chemical Physics
January 2006
Interaction Energies and NMR Indirect Nuclear Spin−Spin Coupling Constants in Linear HC...
The Journal of Physical Chemistry A
July 2005
The Rotational g Tensor of HF, H2O, NH3, and CH4: A Comparison of Correlated Ab Initio ...
January 2005
Calculations of Dipole and Quadrupole Polarizability Radial Functions for LiH and HF: A...
January 2005
On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spi...
January 2005
Quantum-Chemical Calculations of Radial Functions for Rotational and Vibrational g Fact...
January 2005
The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vib...
Physical Chemistry Chemical Physics
January 2005
Non-empirical calculations of NMR indirect carbon–carbon coupling constants. Part 8—Mon...
Organic Magnetic Resonance
July 2004
First principle calculations of 113Cd chemical shifts for proteins and model systems
JBIC Journal of Biological Inorganic Chemistry
June 2004
Large Long-Range F−F Indirect Spin−Spin Coupling Constants. Prediction of Measurable F−...
The Journal of Physical Chemistry A
June 2004
Substituent Effects on Scalar 2 J( 19 F, 19 F) and 3 J( 19 F, 19 F) NMR Couplings: A ...
The Journal of Physical Chemistry A
June 2003
The Effect of Substituents on Indirect Nuclear Spin-Spin Coupling Constants: Methan- an...
International Journal of Molecular Sciences
April 2003
Special Issue on Nuclear Magnetic Resonance Spin–Spin Coupling Constants — Calculations...
International Journal of Molecular Sciences
February 2003
Response theory in the multipole reaction field model for equilibrium and nonequilibriu...
The Journal of Chemical Physics
January 2003
Correlated and gauge invariant calculations of nuclear magnetic shielding constants usi...
The Journal of Chemical Physics
January 2003
Infrared spectra of CO in absorption and evaluation of radial functions for potential e...
Theoretical Chemistry Accounts
August 2002
Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-m...
Organic Magnetic Resonance
January 2002
Electric field gradients of water: A systematic investigation of basis set, electron co...
The Journal of Chemical Physics
January 2002
Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds – an investigation of ...
Chemical Physics Letters
July 2001
Theoretical Investigation of Steric and Electronic Effects in Coenzyme B12Models
Organometallics
February 2001
Nuclear spin–spin coupling in silane and its isotopomers: Ab initio calculation and exp...
The Journal of Chemical Physics
January 2001
Relativistic calculations of the rotational g factor of the hydrogen halides and noble ...
The Journal of Chemical Physics
January 2001
A multipole second order Møller–Plesset solvent reaction field method
The Journal of Chemical Physics
January 2001
The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupli...
The Journal of Chemical Physics
January 2001
Erratum: “Unexpected differential sensitivity of nuclear spin–spin-coupling constants t...
The Journal of Chemical Physics
January 2001
Erratum: “Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab in...
The Journal of Chemical Physics
January 2001
The computation of Karplus equation coefficients and their components using self-consis...
Molecular Physics
December 2000
The computation of Karplus equation coefficients and their components using self-consis...
Molecular Physics
December 2000
Five-membered rings as diazo components in optical data storage devices: an ab initio i...
Chemical Physics Letters
July 2000
Ab Initio Calculation of the Electronic Spectrum of Azobenzene Dyes and Its Impact on t...
Journal of the American Chemical Society
April 2000
The use of locally dense basis sets in the calculation of indirect nuclear spin–spin co...
The Journal of Chemical Physics
January 2000
Nuclear magnetic shielding in the acetylene isotopomers calculated from correlated shie...
The Journal of Chemical Physics
January 2000
Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio corre...
The Journal of Chemical Physics
January 2000
Atomic integral driven second order polarization propagator calculations of the excitat...
The Journal of Chemical Physics
January 2000
Unexpected differential sensitivity of nuclear spin–spin-coupling constants to bond str...
The Journal of Chemical Physics
January 2000
Calculations of the indirect nuclear spin-spin coupling constants of PbH 4
Theoretical Chemistry Accounts
December 1999
Calculated nuclear shielding surfaces in the water molecule; prediction and analysis of...
Molecular Physics
June 1999
The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator...
January 1999
Correlated calculations of indirect nuclear spin-spin coupling constants using second-o...
Theoretical Chemistry Accounts
December 1998
A relation between the rotational g-factor and the electric dipole moment of a diatomic...
Chemical Physics Letters
December 1998
The vibrational and temperature dependence of the indirect nuclear spin–spin coupling c...
Chemical Physics
December 1998
Calculated spin-spin coupling surfaces in the water molecule; prediction and analysis o...
Molecular Physics
August 1998
Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four ...
The Journal of Physical Chemistry A
July 1998
A second-order doubles correction to excitation energies in the random-phase approximation
Chemical Physics Letters
February 1998
Second-order polarization propagator approximation with coupled-cluster singles and dou...
Journal of Physics B Atomic Molecular and Optical Physics
September 1997
The calculation and analysis of isotope effects on the nuclear spin-spin coupling const...
Molecular Physics
September 1997
The calculation and analysis of isotope effects on the nuclear spinspin coupling consta...
Molecular Physics
September 1997
Theoretical calculations of the hyperfine structure in the spectra of H3+ and its deute...
Molecular Physics
June 1997
The vibrational dependence of the hydrogen and oxygen nuclear magnetic shielding consta...
Chemical Physics
January 1997
Calculation, with the inclusion of vibrational corrections, of the dc-electric-field-in...
The Journal of Chemical Physics
January 1997
Theoretical estimates of the rotational g-factor, magnetizability and electric dipole m...
Chemical Physics Letters
September 1996
Calculations of magnetic hyperfine structure constants for the low-lying rovibrational ...
Chemical Physics
December 1995
Calculated molecular mean excitation energies for some small molecules
Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Ma...
June 1995
Correlated dipole polarizabilities and dipole moments of the halides HX and CH3X (X=F, ...
December 1994
Experimental and Theoretical Estimates of the Rotational g Factor of AlH in the Electro...
The Journal of Physical Chemistry
September 1994
Evaluation of adiabatic and nonadiabatic effects from vibration—rotational spectra of L...
Chemical Physics Letters
September 1994
Correlated and gauge origin independent calculations of magnetic properties
July 1994
Correlated dipole oscillator sum rules
The Journal of Chemical Physics
June 1994
The vibrational and temperature dependence of the magnetic properties of the oxonium io...
Chemical Physics
June 1994
Correlated polarization propagator calculations of static polarizabilities
International Journal of Quantum Chemistry
May 1994
Correlated and gauge origin independent calculations of magnetic properties
Molecular Physics
January 1994
Paramagnetism of closed shell diatomic hydrides with six valence electrons
The Journal of Chemical Physics
June 1993
Directional characteristics of the moments of the dipole-oscillator-strength distributi...
Physical Review A
February 1993
Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants
January 1993
Calculation of the Verdet constants for H2, N2, CO, and FH
The Journal of Chemical Physics
January 1993
A sum-over-states formulation of the diamagnetic contribution to the indirect nuclear s...
The Journal of Chemical Physics
January 1993
Correlated calculations of the rotationalg-tensor and origin independent magnetizabilit...
Molecular Physics
June 1992
The magnetizability and g-factor surfaces of ammonia
Chemical Physics
May 1991
Second-order polarization propagator calculations of dynamic dipole polarizabilities an...
International Journal of Quantum Chemistry
May 1991
Chapter 7. Rovibrational and Temperature Effects in Theoretical Studies of NMR Parameters