S. Sauer

发表

DALTON2013 { Dalton Program Manual

Kristian O. Sylvester-Hvid, Jógvan Magnus Haugaard Olsen, J. Olsen, 2013 .

Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory.

J. Kongsted, S. Sauer, E. Hedegård, 2013, Journal of chemical theory and computation.

Dalton, a molecular electronic structure program

Paweł Sałek, Elias Rudberg, Trygve Helgaker, 2005 .

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

P. Lazzeretti, A. Ligabue, S. Sauer, 2003 .

Theoretical estimates of the rotational g-factor, magnetizability and electric dipole moment of GaH

S. Sauer, 1996 .

S. Sauer, I. Paidarová, J. Oddershede, 1994 .

Paramagnetism of closed shell diatomic hydrides with six valence electrons

T. Enevoldsen, S. Sauer, J. Oddershede, 1993 .

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding.

Jacob Kongsted, Kestutis Aidas, Stephan P A Sauer, 2008, Journal of chemical theory and computation.

From CCSD(T)/aug‐cc‐pVTZ‐J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

T. Kupka, S. Sauer, Jakub Kaminský, 2011, Magnetic resonance in chemistry : MRC.

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

T. Kupka, S. Sauer, Jakub Kaminský, 2013, Magnetic resonance in chemistry : MRC.

S. Sauer, I. Paidarová, J. Oddershede, 1994 .

Response theory in the multipole reaction field model for equilibrium and nonequilibrium solvation: Exact theory and the second order polarization propagator approximation

C. B. Nielsen, K. Mikkelsen, S. Sauer, 2003 .

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

S. Sauer, J. Oddershede, W. T. Raynes, 1998 .

The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted basis sets

P. Provasi, S. Sauer, G. Aucar, 2001 .

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

P. Provasi, S. Sauer, M. N. C. Zarycz, 2015, The Journal of chemical physics.

Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F) NMR Couplings: A Comparison of SOPPA and DFT Methods

J. Snyder, V. Barone, J. Peralta, 2003 .

Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels.

S. Sauer, Maria W Jørgensen, 2020, The Journal of chemical physics.

Calculation, with the inclusion of vibrational corrections, of the dc-electric-field-induced second-harmonic-generation hyperpolarizability of methane

D. M. Bishop, S. Sauer, 1997 .

Correlated dipole oscillator sum rules

M. Packer, S. Sauer, J. Oddershede, 1994 .

Comparison of the directional characteristics of swift ion excitation for two small biomolecules: glycine and alanine

S. Sauer, J. Sabin, S. Bruun-Ghalbia, 2010 .

Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule

I. Haq, O. Christiansen, S. Coriani, 2014 .

The computation of Karplus equation coefficients and their components using self-consistent field and second-order polarization propagator methods

S. Sauer, M. Grayson, 2000 .

Mean excitation energies and energy deposition characteristics of bio-organic molecules.

S. Sauer, J. Sabin, J. Oddershede, 2010, The journal of physical chemistry. B.

Relativistic calculations of the rotational g factor of the hydrogen halides and noble gas hydride cations

T. Enevoldsen, S. Sauer, T. Rasmussen, 2001 .

Benchmarking Correlated Methods for Static and Dynamic Polarizabilities: The T145 Data Set Evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, and CCSD.

S. Sauer, Nazanin Beizaei, 2021, The journal of physical chemistry. A.

RPA(D) and HRPA(D): calculation of carbon–carbon spin–spin coupling constants for saturated cycloalkanes

Anna Kristina Schnack-Petersen, S. Sauer, C. S. Møller, 2020 .

Calculation of mean excitation energies

S. Sauer, J. Sabin, J. Oddershede, 2019, Advances in Quantum Chemistry.

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

F. Jensen, S. Sauer, Patrick A Aggelund, 2018, 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 .

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.

P. Provasi, S. Sauer, M. N. C. Zarycz, 2014, The Journal of chemical physics.

T. Enevoldsen, S. Sauer, J. Oddershede, 1998 .

Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits

T. Ramalho, S. Sauer, M. Gonçalves, 2022, Magnetochemistry.

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.

Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD): the polarizability and hyperpolarizability of

S. Sauer, 1997 .

Experimental and Theoretical Estimates of the Rotational g Factor of AlH in the Electronic Ground State X1.SIGMA.

S. Sauer, J. Ogilvie, 1994 .

The vibrational and temperature dependence of the magnetic properties of the oxonium ion (H3O

S. Sauer, I. Paidarová, V. Špirko, 1994 .

Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin-spin coupling constants: Carbocycles

J. Kongsted, S. Sauer, L. Krivdin, 2011 .

Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C, H), 1J(C, C), 2J(C, H), and 3J(H, H)

S. Kirpekar, S. Sauer, J. Oddershede, 2000 .

Two-photon absorption cross sections: an investigation of the accuracy of calculated absolute and relative values.

C. B. Nielsen, S. Rettrup, S. Sauer, 2006, The Journal of chemical physics.

The magnetizability and g-factor surfaces of ammonia

S. Sauer, V. Špirko, J. Oddershede, 1991 .

Ab Initio Calculation of the Electronic Spectrum of Azobenzene Dyes and Its Impact on the Design of Optical Data Storage Materials

P. Åstrand, S. Hvilsted, A. Bąk, 2000 .

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

T. Kupka, S. Sauer, M. Broda, 2012, Journal of Molecular Modeling.

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

T. Sølling, S. Sauer, K. B. Møller, 2013 .

Ligand Sphere Conversions in Terminal Carbide Complexes

J. Bendix, S. Sauer, A. Reinholdt, 2016 .

Entropy/Enthalpy Compensation in Anion Binding: Biotin[6]uril and Biotin-l-sulfoxide[6]uril Reveal Strong Solvent Dependency.

S. Sauer, Kristina Eriksen, M. Pittelkow, 2019, The Journal of organic chemistry.

Direct observation of Mg2+ complexes in ionic liquid solutions by 31Mg β-NMR spectroscopy.

L. Hemmingsen, F. H. Larsen, I. McKenzie, 2018, Dalton transactions.

Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl.

P. Provasi, S. Sauer, 2010, The Journal of chemical physics.

Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical Shifts.

Jan H. Jensen, Anders S. Christensen, S. Sauer, 2011, Journal of chemical theory and computation.

Correlating Experiment and Theory for Electron Paramagnetic Resonance and Substrate Binding in a Lytic Polysaccharide Monooxygenase

L. Lo Leggio, S. Sauer, E. Hedegård, 2020 .

Magnesium(II)‐ATP Complexes in 1‐Ethyl‐3‐Methylimidazolium Acetate Solutions Characterized by 31Mg β‐Radiation‐Detected NMR Spectroscopy

R. Sigel, L. Hemmingsen, F. H. Larsen, 2022, Angewandte Chemie.

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

S. Sauer, V. Špirko, 2013, The Journal of chemical physics.

S. Sauer, J. Oddershede, 1993 .

Structural trends of 77Se1H spin–spin coupling constants and conformational behavior of 2‐substituted selenophenes

S. Sauer, L. Krivdin, G. Levkovskaya, 2010, Magnetic resonance in chemistry : MRC.

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants

P. Provasi, S. Sauer, Marina Sánchez, 2005 .

Non‐empirical calculations of NMR indirect carbon–carbon coupling constants: 1. Three‐membered rings

J. Peralta, S. Sauer, L. Krivdin, 2002 .

Nuclear spin-spin coupling in silane and its isotopomers: Ab initio calculation and experimental investigation

R. Nicholls, S. Sauer, W. T. Raynes, 2001 .

Unexpected differential sensitivity of nuclear spin–spin-coupling constants to bond stretching in BH4−, NH4+, and SiH4

S. Sauer, W. T. Raynes, 2000 .

The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in H3C–CH2X (X=H, F, Cl, Br, I)

P. Provasi, S. Sauer, G. Aucar, 2000 .

Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds : an investigation of potential near-infrared absorbing structures

P. Åstrand, Keld L. Bak, S. Sauer, 2001 .

Calculated rotational and vibrational g factors of LiH X 1Σ+ and evaluation of parameters in radial functions from rotational and vibration‐rotational spectra

Keld L. Bak, S. Sauer, I. Paidarová, 2011 .

Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals.

P. Provasi, S. Sauer, 2009, Physical chemistry chemical physics : PCCP.

On the relation between the non-adiabatic vibrational reduced mass and the electric dipole moment gradient of a diatomic molecule

S. Sauer, H. Kjær, 2009 .

The anomalous deuterium isotope effect in the NMR spectrum of methane: an analysis in localized molecular orbitals.

P. Provasi, S. Sauer, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Nuclear magnetic shielding in the acetylene isotopomers calculated from correlated shielding surfaces

S. Kirpekar, S. Sauer, J. Oddershede, 2000 .

The calculation and analysis of isotope effects on the nuclear spinspin coupling constants of methane at various temperatures

S. Sauer, J. Oddershede, W. T. Raynes, 1997 .

Calculated nuclear shielding surfaces in the water molecule; prediction and analysis of σ(O), σ(H) and σ(D) in water isotopomers

S. Sauer, J. Oddershede, W. T. Raynes, 1999 .

The vibrational and temperature dependence of the indirect nuclear spin–spin coupling constants of the oxonium (H3O+) and hydroxyl (OH−) ions

H. Koch, S. Sauer, I. Paidarová, 1998 .

On the Angular Dependence of the Vicinal Fluorine-Fluorine Coupling Constant in 1,2-Difluoroethane: Deviation from a Karplus-like Shape.

P. Provasi, S. Sauer, 2006, Journal of chemical theory and computation.

Dalton, a molecular electronic structure program, Release Dalton2011

Paweł Sałek, Elias Rudberg, Luca Frediani, 2011 .

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

J. Rantanen, A. Madsen, S. Sauer, 2019, CrystEngComm.

Atomic partition of the optical rotatory power of methylhydroperoxide.

M. B. Ferraro, J. Elguero, S. Sauer, 2008, The Journal of chemical physics.

Erratum: “Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C, H), 1J(C, C), 2J(C, H), and 3J(H, H)” [J. Chem. Phys. 112, 3735 (2000)]

S. Kirpekar, S. Sauer, J. Oddershede, 2001 .

Infrared spectra of CO in absorption and evaluation of radial functions for potential energy and electric dipolar moment

S. Sauer, J. Ogilvie, Yuan‐Pern Lee, 2002 .

Evaluation of adiabatic and nonadiabatic effects from vibration-rotational spectra of LiH X 1Σ+

S. Sauer, J. Ogilvie, J. Oddershede, 1994 .

On the aromaticity of tetrathiafulvalene cations

M. Nielsen, S. Sauer, 2008 .

The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

S. Sauer, J. Sabin, R. Cabrera-Trujillo, 1999 .

Second-order polarization propagator calculations of dynamic dipole polarizabilities and C6 coefficients

G. Diercksen, S. Sauer, J. Oddershede, 1991 .

Importance of Relativistic Effects for Carbon as an NMR Reporter Nucleus in Carbide-Bridged [RuCPt] Complexes

J. Bendix, S. Sauer, A. Reinholdt, 2021 .

Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory.

Paolo Lazzeretti, Stephan P A Sauer, P. Lazzeretti, 2007, The Journal of chemical physics.

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3.

Walter Thiel, Marko Schreiber, Stephan P A Sauer, 2008, The Journal of chemical physics.

Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies

P. Sommer-Larsen, P. Åstrand, S. Hvilsted, 2000 .

Partial charges as reactivity descriptors for nitrido complexes

J. Bendix, S. Sauer, E. Hedegård, 2009 .

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

J. Bendix, H. Weihe, S. Sauer, 2013 .

Anion binding by biotin[6]uril in water.

S. Sauer, Bjarne E Nielsen, M. Pittelkow, 2015, Organic & biomolecular chemistry.

Heterobimetallic nitride complexes from terminal chromium(V) nitride complexes: hyperfine coupling increases with distance.

C. Anthon, J. Bendix, S. Sauer, 2011, Angewandte Chemie.

Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods.

L. Hemmingsen, J. I. Melo, S. Sauer, 2011, The Journal of chemical physics.

Molecular Switching in Confined Spaces: Effects of Encapsulating the DHA/VHF Photo-Switch in Cucurbiturils.

M. Nielsen, S. Sauer, M. Petersen, 2017, Chemistry.

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

M. Nielsen, Q. Kong, M. Wulff, 2012 .

Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons.

S. Rettrup, Keld L. Bak, S. Sauer, 2009, The journal of physical chemistry. A.

Enhancing NMR Quantum Computation by Exploring Heavy Metal Complexes as Multiqubit Systems: a Theoretical Investigation.

T. Ramalho, S. Sauer, Jéssica Boreli Dos Reis Lino, 2020, The journal of physical chemistry. A.

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

L. Hemmingsen, S. Knecht, S. Sauer, 2012, Physical chemistry chemical physics : PCCP.

The Effect of Substituents on Indirect Nuclear Spin-Spin Coupling Constants: Methan- and Ethanimine, Methanal- and Ethanaloxime

P. Provasi, S. Sauer, G. Aucar, 2003 .

Azadioxatriangulenium and Diazaoxatriangulenium: Quantum Yields and Fundamental Photophysical Properties

P. Ogilby, B. Laursen, L. De Vico, 2017, ACS omega.

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

J. Kongsted, S. Sauer, E. Hedegård, 2011, Journal of chemical theory and computation.

Non‐empirical calculations of NMR indirect carbon–carbon coupling constants. Part 8 —Monocycloalkanes

S. Sauer, L. Krivdin, 2003, Magnetic resonance in chemistry : MRC.

First principle calculations of 113Cd chemical shifts for proteins and model systems

L. Olsen, J. Antony, L. Hemmingsen, 2004, JBIC Journal of Biological Inorganic Chemistry.

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

J. Kongsted, S. Sauer, E. Hedegård, 2012, Physical chemistry chemical physics : PCCP.

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

L. Hemmingsen, S. Knecht, S. Sauer, 2012, Physical chemistry chemical physics : PCCP.

Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects

K. Mikkelsen, L. Olsen, L. Hemmingsen, 2002 .

Calculation of the Verdet constants for H2, N2, CO, and FH

D. M. Bishop, W. Parkinson, S. Sauer, 1993 .

An isofagomine analogue with an amidine at the pseudoanomeric position.

J. Fernández-Bolaños, M. Bols, S. Sauer, 2011, Organic letters.

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

M. Bols, S. Sauer, Christian Marcus Pedersen, 2015, Organic & biomolecular chemistry.

The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br.

Casper Steinmann, S. Sauer, 2021, Magnetic resonance in chemistry : MRC.

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..

The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra.

Keld L. Bak, S. Sauer, J. Ogilvie, 2005, Physical chemistry chemical physics : PCCP.

Through-space spin–spin coupling constants involving fluorine: benchmarking DFT functionals

S. Sauer, P. Świder, M. Jaszuński, 2019, Molecular Physics.

The Rotational g Factor of Diatomic Molecules in State 1Σ+ or 0+

S. Sauer, J. Ogilvie, J. Oddershede, 2007 .

Analysis of Pure Rotational and Vibration-rotational Spectra of NaCl X 1Σ+ and Quantum-chemical Calculation of Related Molecular Properties

S. Sauer, H. Jensen, J. Ogilvie, 2005 .

Communication: Rotational g-factor and spin-rotation constant of CH+.

S. Sauer, 2010, The Journal of chemical physics.

The Rotational g Tensor of HF, H2O, NH3, and CH4

S. Sauer, 2005 .

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..

Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene

Ove Christiansen, Henrik Koch, Stephan P. A. Sauer, 2000 .

Bond correction factors and their applications to the calculation of molecular mean excitation energies

S. Sauer, J. Sabin, J. Oddershede, 2020 .

Mean excitation energies for Biomolecules : Glycine to DNA

S. Sauer, J. Sabin, J. Oddershede, 2011 .

On the determination of the mean excitation energy of water

S. Sauer, J. Sabin, J. Oddershede, 2013 .

Prediction of the standard potentials for one-electron oxidation of N,N,N',N' tetrasubstituted p-phenylenediamines by calculation.

Evanildo G. Lacerda, O. Hammerich, J. B. Christensen, 2021, Physical chemistry chemical physics : PCCP.

Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase

L. Leggio, S. Sauer, E. Hedegård, 2020, Computational and structural biotechnology journal.

The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles

Stephan P. A. Sauer, Sarah L. V. Zahn, Ole Hammerich, 2021, J. Comput. Chem..

Interfacial tension in water/n-decane/naphthenic acid systems predicted by a combined COSMO-RS theory and pendant drop experimental study

K. Mikkelsen, M. Andersson, T. Sølling, 2020, Molecular Physics.

On the Unexpected Accuracy of the M06L Functional in the Calculation of 1JFC Spin-Spin Coupling Constants.

Rodrigo A. Cormanich, R. Cormanich, S. Sauer, 2021, Journal of chemical theory and computation.

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

T. Sølling, S. Sauer, K. B. Møller, 2012, The Journal of chemical physics.

Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet

L. Hemmingsen, V. Kellö, S. Sauer, 2017 .

Proposal to the ISOLDE and Neutron Time-of-Flight Committee PAC studies of isolated small Cd and Hg molecules : The nuclear quadrupole moments [ 11 January 2017 ]

L. Hemmingsen, D. Lupascu, V. Amaral, 2017 .

Quantum-Chemical Calculations of Radial Functions for Rotational and Vibrational g Factors, Electric Dipolar Moment and Adiabatic Corrections to the Potential Energy for Analysis of Spectra of HeH+

S. Sauer, H. Jensen, J. Ogilvie, 2005 .

Mean excitation energies of singly charged atomic anions with Z ≤ 18

S. Sauer, J. Sabin, J. Oddershede, 2019, Journal of Physics B: Atomic, Molecular and Optical Physics.

Calculation of mean excitation energies of 3d-elements and their cations

S. Sauer, J. Sabin, J. Oddershede, 2020 .

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 .

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

Kurt V. Mikkelsen, Jacob Kongsted, Janus Juul Eriksen, 2012, J. Comput. Chem..

Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD.

J. Kongsted, S. Sauer, H. Kjaer, 2010, The Journal of chemical physics.

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics.

K. Mikkelsen, J. Kongsted, K. Aidas, 2009, The Journal of chemical physics.

Stopping power of molecules for fast ions

E. Deumens, S. Sauer, J. Sabin, 2010 .

Benchmarks of electronically excited states: basis set effects on CASPT2 results.

W. Thiel, S. Sauer, Mario R Silva-Junior, 2010, The Journal of chemical physics.

Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.

Walter Thiel, Marko Schreiber, W. Thiel, 2008, The Journal of chemical physics.

A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations

O. Hammerich, Cecilie L Andersen, S. Sauer, 2023, International journal of molecular sciences.

A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution.

K. Mikkelsen, S. Canuto, K. Coutinho, 2021, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Benchmarking anisotropic polarizabilities for 14 (hetero)‐aromatic molecules at RPA , RPA (D), HRPA , HRPA (D), SOPPA , SOPPA ( CC2 ), SOPPA ( CCSD ), CC2 , CCSD and CC3 levels

S. Sauer, Maria W Jørgensen, 2020, International Journal of Quantum Chemistry.

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.

Bound and continuum state contributions to dipole oscillator strength sum rules: Total and orbital mean excitation energies for cations of C, F, Si, and Cl

S. Sauer, J. Sabin, R. Cabrera-Trujillo, 2019, Advances in Quantum Chemistry.

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

S. Sauer, J. Sabin, J. Oddershede, 2018, The Journal of chemical physics.

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.

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Walter Thiel, Stephan P.A. Sauer, Henrik F. Pitzner-Frydendahl, 2015 .

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

S. Sauer, Birgitte O. Milhøj, 2015, The journal of physical chemistry. A.

Computational Prediction of 1 H and 13 C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation.

P. Hansen, F. S. Kamounah, O. Hammerich, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

Henry B. Garrett, Stephan P. A. Sauer, Chris Paranicas, 2018 .

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

W. Thiel, S. Sauer, Mario R Silva-Junior, 2010 .

Azo-hydrazone molecular switches: Synthesis and NMR conformational investigation.

P. Hansen, F. S. Kamounah, G. Dobrikov, 2021, Magnetic resonance in chemistry : MRC.

A Comparison of Møller-Plesset and Coupled Cluster Linear Response Theory Methods for the Calculation of Dipole Oscillator Strength Sum Rules and C6 Dispersion Coefficients

S. Sauer, I. Paidarová, 2008 .

Calculations of Dipole and Quadrupole Polarizability Radial Functions for LiH and HF: A Comparison of Different Linear Response Methods

S. Sauer, I. Paidarová, 2005 .

The vibrational dependence of the hydrogen and oxygen nuclear magnetic shielding constants in OH− and OH− · H2O

Stephan P. A. Sauer, Wolfgang P. Kraemer, Vladimír Špirko, 1997 .

Calculations of magnetic hyperfine structure constants for the low-lying rovibrational levels of LiH, HF, CH+, and BH

S. Sauer, I. Paidarová, 1995 .

J. Geertsen, S. Sauer, J. Oddershede, 1992 .

S. Sauer, J. Oddershede, 1994 .

Continuum Contributions to Dipole Oscillator-Strength Sum Rules for Hydrogen in Finite Basis Sets

S. Sauer, J. Sabin, J. Ogilvie, 2017 .

Calculations of Polarizabilities and Their Gradients for Electron Energy-Loss Spectroscopy

S. Sauer, R. Čurík, I. Paidarová, 2008 .

The Mean Excitation Energy of Atomic Ions

S. Sauer, J. Sabin, J. Oddershede, 2015 .

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

S. Sauer, E. Hedegård, Birgitte O. Milhøj, 2014 .

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.

Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3.

Walter Thiel, Marko Schreiber, Stephan P A Sauer, 2009, Journal of chemical theory and computation.

A multipole second order Møller–Plesset solvent reaction field method

K. Mikkelsen, S. Sauer, C. Nielsen, 2001 .

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

Kurt V. Mikkelsen, Jacob Kongsted, Ove Christiansen, 2013 .

Theoretical study of the NMR chemical shift of Xe in supercritical condition

K. Mikkelsen, S. Canuto, K. Coutinho, 2018, Journal of Molecular Modeling.

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.

Halogen effect on structure and 13C NMR chemical shift of 3,6‐disubstituted‐N‐alkyl carbazoles

T. Kupka, S. Sauer, K. Ejsmont, 2013, Magnetic resonance in chemistry : MRC.

Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: applications to the shielding constants of N-methylacetamide.

J. Kongsted, S. Sauer, H. Kjær, 2011, The Journal of chemical physics.

The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

Patricio F. Provasi, Stephan P. A. Sauer, M. Caputo, 2018, Theoretical Chemistry Accounts.

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

S. Sauer, R. Čurík, I. Paidarová, 2016 .

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

T. Kupka, S. Sauer, K. Ejsmont, 2015 .

Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode.

P. Jensen, W. Thiel, S. Yurchenko, 2010, The Journal of chemical physics.

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

T. Kupka, S. Sauer, K. Ejsmont, 2015, Structural Chemistry.

Free Molecule Studies by Perturbed γ-γ Angular Correlation: A New Path to Accurate Nuclear Quadrupole Moments.

J. G. Correia, L. Hemmingsen, D. Lupascu, 2021, Physical Review Letters.

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

F. F. Østerstrøm, S. Sauer, L. Krivdin, 2013, Physical chemistry chemical physics : PCCP.

Molecular Electromagnetism: A Computational Chemistry Approach

Stephan P. A. Sauer, S. Sauer, 2011 .

A SECOND-ORDER DOUBLES CORRECTION TO EXCITATION ENERGIES IN THE RANDOM-PHASE APPROXIMATION

Ove Christiansen, Henrik Koch, Stephan P. A. Sauer, 1998 .

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

M. B. Ferraro, J. Elguero, S. Sauer, 2014 .

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

T. Kupka, S. Sauer, K. Ejsmont, 2016, Structural Chemistry.

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

S. Sauer, H. Kjær, 2011, Journal of chemical theory and computation.

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

Pi A. B. Haase, M. Repiský, S. Komorovsky, 2017, Chemistry.

Erratum: “Unexpected differential sensitivity of nuclear spin–spin-coupling constants to bond stretching in BH4−, NH4+, and SiH4” [J. Chem. Phys. 113, 3121 (2000)]

S. Sauer, W. T. Raynes, 2001 .

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..

The ab initio calculation of molecular properties

S. Sauer, 2012 .

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

Jacob Kongsted, Stephan P. A. Sauer, Hanna Kjær, 2011, J. Comput. Chem..

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

Anna Kristina Schnack-Petersen, S. Sauer, Hans Jørgen Aagaard Jensen, 2020, The Journal of chemical physics.

Anion binding by biotin[6]uril in water.

S. Sauer, Bjarne E Nielsen, M. Pittelkow, 2015, Organic & biomolecular chemistry.

Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes.

J. Elguero, P. Provasi, S. Sauer, 2005, The journal of physical chemistry. A.

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

J. Kongsted, S. Sauer, E. Hedegård, 2012, Physical chemistry chemical physics : PCCP.

E. K. Dalskov, M. Packer, S. Sauer, 1994 .

A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies.

S. Coriani, S. Sauer, Luna Zamok, 2021, The Journal of chemical physics.

Test of the validity of Bragg’s rule for mean excitation energies of small molecules and ions

S. Sauer, J. Sabin, J. Oddershede, 2019, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms.

Mean excitation energies for molecular ions

P. K. Jensen, S. Sauer, J. Sabin, 2017 .

Directional dependence of the mean excitation energy and spectral moments of the dipole oscillator strength distribution of glycine and its zwitterion.

S. Sauer, J. Sabin, J. Oddershede, 2006, Journal of Physical Chemistry A.

Calculated molecular mean excitation energies for some small molecules

S. Sauer, J. Sabin, J. Oddershede, 1995 .

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

S. Sauer, J. Sabin, J. Oddershede, 2018, The Journal of chemical physics.

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

S. Sauer, J. Sabin, J. Oddershede, 2012 .

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

Marta B. Ferraro, Paolo Lazzeretti, Stephan P. A. Sauer, 2012, J. Comput. Chem..

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

M. Nielsen, Q. Kong, M. Wulff, 2012 .

Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants

M. Caputo, P. Provasi, S. Sauer, 2018, Molecular Physics.

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

J. Elguero, M. Caputo, P. Provasi, 2012 .

A RELATION BETWEEN THE ROTATIONAL G-FACTOR AND THE ELECTRIC DIPOLE MOMENT OF A DIATOMIC MOLECULE

S. Sauer, 1998 .

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

Daniel Wüstner, Jacob Kongsted, Lukasz M. Solanko, 2014 .

Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons.

S. Rettrup, Keld L. Bak, S. Sauer, 2009, The journal of physical chemistry. A.

Theoretical Investigations of Dye-Sensitized Solar Cells

K. Mikkelsen, J. Chen, S. Sauer, 2023, Journal of Nanotechnology and Nanomaterials.