All Stories

  1. Exact closed-form expressions for unitary spin-adapted fermionic singlet double excitation operators

    Article • The Journal of Chemical Physics, October 2025, American Institute of Physics

    Dr Stephan P. A. Sauer

  2. Redundant parameter dependencies in conventional and quantum linear response and equation of motion theory for unitary parameterized wave functions

    Article • The Journal of Chemical Physics, October 2025, American Institute of Physics

    Dr Stephan P. A. Sauer

  3. A Computational Study of the Vibrational and Rotational g-Factors of the Diatomic Molecules LiH, LiF, CO, CS, SiO, and SiS

    Article • Journal of Chemical Theory and Computation, September 2025, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  4. Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects

    Article • Journal of Chemical Theory and Computation, August 2025, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  5. Substantial Magnetic Fields Arising from Ballistic Ring Currents in Single-Molecule Junctions

    Article • JACS Au, July 2025, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  6. Critical Limitations in Quantum-Selected Configuration Interaction Methods

    Article • Journal of Chemical Theory and Computation, June 2025, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  7. Substantial Magnetic Fields Arising from Ballistic Ring Currents in Single-molecule Junctions

    Article • June 2025, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  8. RPA(D) and HRPA(D): Calculating NMR Spin–Spin Coupling Constants in Free Amino Acid Residues

    Article • Magnetic Resonance in Chemistry, February 2025, Wiley

    Dr Stephan P. A. Sauer

  9. Reply on RC1

    Article • January 2025, Copernicus GmbH

    Dr Stephan P. A. Sauer

  10. Reply on RC2

    Article • January 2025, Copernicus GmbH

    Dr Stephan P. A. Sauer

  11. Self-consistent Quantum Linear Response with a Polarizable Embedding Environment

    Article • The Journal of Physical Chemistry A, January 2025, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  12. Substantial Magnetic Fields Arising from Ballistic Ring Currents in Single-molecule Junctions

    Article • January 2025, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  13. Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

  14. Unraveling the Mechanism of Stereospecific Self‐Promoted N‐Glycosylations

    Article • Chemistry - A European Journal, December 2024, Wiley

    Dr Stephan P. A. Sauer

  15. 199Hg NMR Shielding and Chemical Shifts of 2-, 3-, and 4-Coordinate Hg(II)-Thiolate Species

    Article • Inorganic Chemistry, November 2024, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  16. On the Performance of Second-Order Polarization Propagator Methods in the Calculation of 1JFC and nJFH NMR Spin–Spin Coupling Constants

    Article • Journal of Chemical Theory and Computation, November 2024, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  17. Correction: Schaltz et al. A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine. Int. J. Mol. Sci. 2023, 24, 8192

    Article • International Journal of Molecular Sciences, November 2024, MDPI AG

    Dr Stephan P. A. Sauer

  18. A Glycosylation Mechanism Case Study: Unraveling the Mechanism of Stereospecific Self-promoted N -Glycosylations

    Article • October 2024, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  19. Divergences in classical and quantum linear response and equation of motion formulations

    Article • The Journal of Chemical Physics, September 2024, American Institute of Physics

    Dr Stephan P. A. Sauer

  20. Reduced Density Matrix Formulation of Quantum Linear Response

    Article • Journal of Chemical Theory and Computation, August 2024, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  21. Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators

    Article • The Journal of Physical Chemistry A, July 2024, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  22. Capturing Mercury-197m/g for Auger Electron Therapy and Cancer Theranostic with Sulfur-Containing Cyclen-Based Macrocycles

    Article • Inorganic Chemistry, July 2024, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  23. Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

    Article • The Journal of Chemical Physics, May 2024, American Institute of Physics

    Dr Stephan P. A. Sauer

  24. On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study

    Article • Magnetic Resonance in Chemistry, May 2024, Wiley

    Dr Stephan P. A. Sauer

  25. Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

    Article • Journal of Chemical Theory and Computation, May 2024, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  26. Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer

    Article • Journal of Chemical Theory and Computation, May 2024, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  27. Which Options Exist for NISQ-Friendly Linear Response Formulations?

    Article • Journal of Chemical Theory and Computation, April 2024, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  28. The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

    Article • The Journal of Chemical Physics, March 2024, American Institute of Physics

    Dr Stephan P. A. Sauer

  29. The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases

    Article • International Journal of Molecular Sciences, March 2024, MDPI AG

    Dr Stephan P. A. Sauer

  30. On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

    Article • The Journal of Chemical Physics, February 2024, American Institute of Physics

    Dr Stephan P. A. Sauer

  31. Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin–Spin Coupling Constants

    Article • Journal of Chemical Theory and Computation, February 2024, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  32. Exploring Alternate Methods to High-Level Vibrational Correction Calculations of NMR Spin-Spin Coupling Constants

    Article • November 2023, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  33. Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory

    Article • Journal of Chemical Theory and Computation, October 2023, American Chemical Society (ACS)

    Dr Guglielmo Monaco, Dr Stephan P. A. Sauer

  34. Theoretical Investigations of Dye-Sensitized Solar Cells

    Article • Journal of Nanotechnology and Nanomaterials, August 2023, Scientific Archives LLC

    Dr Stephan P. A. Sauer

  35. 13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study

    Article • Magnetochemistry, July 2023, MDPI AG

    Dr Stephan P. A. Sauer

  36. Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory

    Article • July 2023, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  37. A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine

    Article • International Journal of Molecular Sciences, May 2023, MDPI AG

    Dr Stephan P. A. Sauer

  38. The Importance of Solvent Effects in Calculations of NMR Coupling Constants at the Doubles Corrected Higher Random-Phase Approximation

    Article • Magnetochemistry, April 2023, MDPI AG

    Dr Stephan P. A. Sauer

  39. Indirect nuclear spin-spin couplings with third order contributions added to the SOPPA method

    Article • The Journal of Chemical Physics, March 2023, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • International Journal of Molecular Sciences, February 2023, MDPI AG

    Dr Stephan P. A. Sauer

  41. Calculation of electric field gradients in Cd(ii) model complexes of the CueR protein metal site

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

  42. Magnesium(II)‐ATP Complexes in 1‐Ethyl‐3‐Methylimidazolium Acetate Solutions Characterized by31Mg β‐Radiation‐Detected NMR Spectroscopy

    Article • Angewandte Chemie, July 2022, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Magnetochemistry, April 2022, MDPI AG

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, January 2022, American Institute of Physics

    Dr Stephan P. A. Sauer

  45. Implicit and explicit solvent models have opposite effects on radiation damage rate constant for thymine

    Article • January 2022, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • Journal of Chemical Theory and Computation, November 2021, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Magnetic Resonance in Chemistry, May 2021, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Organometallics, May 2021, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Journal of Computational Chemistry, April 2021, Wiley

    Dr Stephan P. A. Sauer

  50. Azo‐hydrazone molecular switches: Synthesis and NMR conformational investigation

    Article • Magnetic Resonance in Chemistry, April 2021, Wiley

    Dr Stephan P. A. Sauer

  51. 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

    Article • The Journal of Physical Chemistry A, April 2021, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, April 2021, Elsevier

    Dr Stephan P. A. Sauer

  53. A Density Functional Theory Study of Optical Rotation in Some Aziridine and Oxirane Derivatives

    Article • ChemPhysChem, March 2021, Wiley

    Dr Stephan P. A. Sauer

  54. Free Molecule Studies by Perturbed γ−γ Angular Correlation: A New Path to Accurate Nucl...

    Article • Physical Review Letters, March 2021, American Physical Society (APS)

    Dr Stephan P. A. Sauer

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

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Professor Joern Bolstad Christensen, Dr Stephan P. A. Sauer

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

    Article • Computational and Structural Biotechnology Journal, January 2021, Elsevier

    Dr Stephan P. A. Sauer

  57. Benchmarking anisotropic polarizabilities for 14 (hetero)‐aromatic molecules at RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2

    Article • International Journal of Quantum Chemistry, December 2020, Wiley

    Dr Stephan P. A. Sauer

  58. 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

    Article • November 2020, Wiley

    Dr Stephan P. A. Sauer

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

    Article • October 2020, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, September 2020, Taylor & Francis

    Dr Stephan P. A. Sauer

  61. On the relationship between bond correction factors and elemental mean excitation energies

    Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, July 2020, Elsevier

    Dr Stephan P. A. Sauer

  62. 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

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, June 2020, Taylor & Francis

    Dr Stephan P. A. Sauer

  64. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Jógvan Magnus Haugaard Olsen, Dr Stephan P. A. Sauer

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

    Article • The Journal of Physical Chemistry A, May 2020, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, May 2020, Taylor & Francis

    Dr Stephan P. A. Sauer

  67. Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods

    Article • Journal of Chemical Theory and Computation, April 2020, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, April 2020, American Institute of Physics

    Elke Fasshauer, Dr Stephan P. A. Sauer

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

    Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, April 2020, Elsevier

    Dr Stephan P. A. Sauer

  70. NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin–spin coupling

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

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

    Article • Journal of Computational Chemistry, October 2019, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Journal of Physics B Atomic Molecular and Optical Physics, April 2019, Institute of Physics Publishing

    Dr Stephan P. A. Sauer

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

    Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, April 2019, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Organic Chemistry, February 2019, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, January 2019, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • CrystEngComm, January 2019, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

  77. 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

    Article • January 2019, Elsevier

    Dr Stephan P. A. Sauer

  78. Calculation of mean excitation energies

    Article • January 2019, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • ChemPhysChem, December 2018, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Journal of Computational Chemistry, December 2018, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Journal of Computational Chemistry, November 2018, Wiley

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, July 2018, American Institute of Physics

    Prof. Frank Jensen, Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, June 2018, Taylor & Francis

    Dr Stephan P. A. Sauer, Patricio F. Provasi

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

    Article • Theoretical Chemistry Accounts, June 2018, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • Journal of Geophysical Research Space Physics, May 2018, American Geophysical Union (AGU)

    Dr Stephan P. A. Sauer, Dr. Henry B Garrett

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

    Article • The Journal of Chemical Physics, May 2018, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Chemistry - A European Journal, April 2018, Wiley

    Dr Stephan P. A. Sauer

  88. On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin–spin coupling constants: some difficult cases

    Article • Theoretical Chemistry Accounts, February 2018, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • Journal of Molecular Modeling, February 2018, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • Dalton Transactions, January 2018, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

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

    Article • Chemistry - A European Journal, December 2017, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Chemistry - A European Journal, September 2017, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Chemistry - A European Journal, September 2017, Wiley

    Dr Stephan P. A. Sauer

  94. Mean excitation energies for molecular ions

    Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, March 2017, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • EPL (Europhysics Letters), March 2017, Institute of Physics Publishing

    Dr Stephan P. A. Sauer

  96. Azadioxatriangulenium and Diazaoxatriangulenium: Quantum Yields and Fundamental Photophysical Properties

    Article • ACS Omega, January 2017, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  97. Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the CC3 and CCSDT Levels

    Article • Journal of Chemical Theory and Computation, January 2017, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • January 2017, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • ChemPhysChem, August 2016, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, July 2016, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • Zeitschrift für Physik D, May 2016, Springer Science + Business Media

    Dr Stephan P. A. Sauer

  102. Rovibrational and Temperature Effects in Theoretical Studies of NMR Parameters

    Article • February 2016, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

  103. Ligand Sphere Conversions in Terminal Carbide Complexes

    Article • Organometallics, January 2016, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, December 2015, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Structural Chemistry, December 2015, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • Journal of Computational Chemistry, October 2015, Wiley

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

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

    Article • Chemistry - A European Journal, October 2015, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, July 2015, Taylor & Francis

    Dr Stephan P. A. Sauer, Professor Hans Jørgen Aagaard Jensen

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

    Article • The Journal of Physical Chemistry A, June 2015, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Structural Chemistry, January 2015, Springer Science + Business Media

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

  111. Anion binding by biotin[6]uril in water

    Article • Organic & Biomolecular Chemistry, January 2015, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

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

    Article • Organic & Biomolecular Chemistry, January 2015, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

  113. The Mean Excitation Energy of Atomic Ions

    Article • January 2015, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • January 2015, American Institute of Physics

    Dr Stephan P. A. Sauer

  115. 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

    Article • The Journal of Chemical Physics, October 2014, American Institute of Physics

    Dr Stephan P. A. Sauer

  116. New Members of the Deutsche Akademie der Naturforscher Leopoldina / Teacher of the Year at SCIENCE Award: Stephan P. A. Sauer / Scientist of the Year Prize, University of Frankfurt: H. Schwalbe / Lorenz Oken Medal: H.-J. Quadbeck-Seeger / Normann Medal: U

    Article • Angewandte Chemie, October 2014, Wiley

    Dr Stephan P. A. Sauer

  117. Neue Mitglieder der Deutschen Akademie der Naturforscher Leopoldina / Preis für den Dozenten des Jahres in den Naturwissenschaften: Stephan P. A. Sauer / Preis für den Wissenschaftler des Jahres an der Universität Frankfurt: H. Schwalbe / Lorenz-Oken-Meda

    Article • Angewandte Chemie, October 2014, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Computational and Theoretical Chemistry, July 2014, Elsevier

    Dr Stephan P. A. Sauer

  119. How to include relativistic effects in geometry optimizations?

    Article • Current Inorganic Chemistry, February 2014, Bentham Science Publishers

    Dr Stephan P. A. Sauer

  120. 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

    Article • Current Inorganic Chemistry, February 2014, Bentham Science Publishers

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, January 2014, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, November 2013, Taylor & Francis

    Dr Stephan P. A. Sauer

  123. The Dalton quantum chemistry program system

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, September 2013, Wiley

    Dr Stephan P. A. Sauer, Andrew Teale, Jógvan Magnus Haugaard Olsen, Professor Hans Jørgen Aagaard Jensen

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

    Article • Magnetic Resonance in Chemistry, August 2013, Wiley

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

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

    Article • Magnetic Resonance in Chemistry, June 2013, Wiley

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

  126. Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation inpara-nitroaniline

    Article • Molecular Physics, May 2013, Taylor & Francis

    Dr Stephan P. A. Sauer, Professor Hans Jørgen Aagaard Jensen

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

    Article • Journal of Chemical Theory and Computation, May 2013, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Inorganica Chimica Acta, February 2013, Elsevier

    Dr Stephan P. A. Sauer

  129. Relation between properties of long-range diatomic bound states

    Article • Physical Review A, January 2013, American Physical Society (APS)

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, January 2013, American Institute of Physics

    Dr Stephan P. A. Sauer

  131. On the Determination of the Mean Excitation Energy of Water

    Article • January 2013, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

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

    Article • EPJ Web of Conferences, January 2013, EDP Sciences

    Dr Stephan P. A. Sauer

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

    Article • Computational and Theoretical Chemistry, October 2012, Elsevier

    Dr Stephan P. A. Sauer, Patricio F. Provasi

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

    Article • The Journal of Chemical Physics, August 2012, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Journal of Computational Chemistry, June 2012, Wiley

    Dr Stephan P. A. Sauer, Professor Hans Jørgen Aagaard Jensen

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

    Article • Journal of Computational Chemistry, May 2012, Wiley

    Dr Stephan P. A. Sauer

  138. ChemInform Abstract: Mean Excitation Energies for Biomolecules: Glycine to DNA

    Article • ChemInform, May 2012, Wiley

    Dr Stephan P. A. Sauer

  139. Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

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

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

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

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

  142. Additions and corrections

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Stephan P. A. Sauer, Dr Joaquim Marçalo, professor Wojciech Gadomski, Professor Hicham Idriss

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

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

  144. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    Article • January 2012, American Institute of Physics

    Dr Stephan P. A. Sauer

  145. 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

    Article • Chemical Physics, January 2012, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • November 2011, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • Journal of Chemical Theory and Computation, November 2011, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Journal of Chemical Theory and Computation, November 2011, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  149. Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

    Article • Journal of Molecular Modeling, October 2011, Springer Science + Business Media

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

  150. 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

    Article • Journal of Computational Chemistry, August 2011, Wiley

    Dr Stephan P. A. Sauer

  151. Molecular Electromagnetism

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  152. Introduction

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  153. Perturbation Theory

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  154. Electric Properties

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  155. Magnetic Properties

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  156. Derivative Methods

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  157. Properties Related to Nuclear Motion

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  158. Frequency‐Dependent and Spectral Properties

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  159. Vibrational Contributions to Molecular Properties

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  160. Short Review of Electronic Structure Methods

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  161. Perturbation and Response Theory with Approximate Wavefunctions

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  162. Examples of Calculations and Practical Issues

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  163. The Schrödinger Equation in the Presence of Fields

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  164. Approximations to Exact Perturbation and Response Theory Expressions

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  165. Erratum to: Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy

    Article • Theoretical Chemistry Accounts, August 2011, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, July 2011, American Institute of Physics

    Juan Melo, Dr Stephan P. A. Sauer

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

    Article • Journal of Chemical Theory and Computation, June 2011, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer, Jan H Jensen

  168. An Isofagomine Analogue with an Amidine at the Pseudoanomeric Position

    Article • Organic Letters, May 2011, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  169. Heterobimetallic Nitride Complexes from Terminal Chromium(V) Nitride Complexes: Hyperfine Coupling Increases with Distance

    Article • Angewandte Chemie, April 2011, Wiley

    Dr Stephan P. A. Sauer

  170. Heterobimetallic Nitride Complexes from Terminal Chromium(V) Nitride Complexes: Hyperfine Coupling Increases with Distance

    Article • Angewandte Chemie, April 2011, Wiley

    Dr Stephan P. A. Sauer

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

    Article • Magnetic Resonance in Chemistry, March 2011, Wiley

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

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

    Article • Chemical Physics, March 2011, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, January 2011, American Institute of Physics

    Dr Stephan P. A. Sauer

  174. Mean Excitation Energies for Biomolecules

    Article • January 2011, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • International Journal of Quantum Chemistry, December 2010, Wiley

    Dr Stephan P. A. Sauer

  176. Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy

    Article • Theoretical Chemistry Accounts, November 2010, Springer Science + Business Media

    Dr Stephan P. A. Sauer

  177. Stopping power of molecules for fast ions

    Article • Molecular Physics, November 2010, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, November 2010, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, November 2010, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, October 2010, American Institute of Physics

    Dr Stephan P. A. Sauer

  181. David M. Bishop

    Article • International Journal of Quantum Chemistry, September 2010, Wiley

    Dr Stephan P. A. Sauer

  182. David M. Bishop Curriculum Vitae

    Article • International Journal of Quantum Chemistry, September 2010, Wiley

    Dr Stephan P. A. Sauer

  183. David M. Bishop: Esteemed colleague and dear friend

    Article • International Journal of Quantum Chemistry, August 2010, Wiley

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, August 2010, American Institute of Physics

    Dr Stephan P. A. Sauer, Patricio F. Provasi

  185. Mean Excitation Energies and Their Directional Characteristics for Energy Deposition by Swift Ions on the DNA and RNA Nucleobases

    Article • The Journal of Physical Chemistry C, June 2010, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, March 2010, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Zeitschrift für Physik D, February 2010, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, February 2010, Taylor & Francis

    Dr Stephan P. A. Sauer

  189. Back matter

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

  190. Mean Excitation Energies and Energy Deposition Characteristics of Bio-organic Molecules

    Article • The Journal of Physical Chemistry B, December 2009, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  191. The Effect of Solvation on the Mean Excitation Energy of Glycine

    Article • The Journal of Physical Chemistry Letters, November 2009, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  192. Partial charges as reactivity descriptors for nitrido complexes

    Article • Journal of Molecular Structure THEOCHEM, November 2009, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • Magnetic Resonance in Chemistry, October 2009, Wiley

    Dr Stephan P. A. Sauer

  194. Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons

    Article • The Journal of Physical Chemistry A, September 2009, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, April 2009, American Institute of Physics

    Dr Stephan P. A. Sauer, Kestutis Aidas

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

    Article • Journal of Chemical Theory and Computation, February 2009, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr Stephan P. A. Sauer, Patricio F. Provasi

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

    Article • Theoretical Chemistry Accounts, December 2008, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, September 2008, American Institute of Physics

    Dr Stephan P. A. Sauer

  200. The Anomalous Deuterium Isotope Effect in the NMR Spectrum of Methane: An Analysis in Localized Molecular Orbitals

    Article • ChemPhysChem, June 2008, Wiley

    Dr Stephan P. A. Sauer, Patricio F. Provasi

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

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Dr Stephan P. A. Sauer

  202. On the aromaticity of tetrathiafulvalene cations

    Article • Chemical Physics Letters, March 2008, Elsevier

    Dr Stephan P. A. Sauer

  203. Atomic partition of the optical rotatory power of methylhydroperoxide

    Article • The Journal of Chemical Physics, February 2008, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Journal of Chemical Theory and Computation, January 2008, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer, Kestutis Aidas

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

    Article • Collection of Czechoslovak Chemical Communications, January 2008, Institute of Organic Chemistry & Biochemistry

    Dr Stephan P. A. Sauer

  206. 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

    Article • Collection of Czechoslovak Chemical Communications, January 2008, Institute of Organic Chemistry & Biochemistry

    Dr Stephan P. A. Sauer

  207. Amino Acid Mean Excitation Energies and Directional Dependencies from Core and Bond Calculations

    Article • January 2008, American Institute of Physics

    Dr Stephan P. A. Sauer

  208. Correlated Linear Response Calculations of the C6 Dispersion Coefficients of Hydrogen Halides

    Article • Computing Letters, November 2007, De Gruyter

    Dr Stephan P. A. Sauer

  209. 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

    Article • The Journal of Chemical Physics, April 2007, American Institute of Physics

    Dr Stephan P. A. Sauer

  210. Directional Dependence of the Mean Excitation Energy and Spectral Moments of the Dipole Oscillator Strength Distribution of Glycine and Its Zwitterion

    Article • The Journal of Physical Chemistry A, June 2006, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • Journal of Chemical Theory and Computation, June 2006, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, March 2006, American Institute of Physics

    Dr Stephan P. A. Sauer

  213. Interaction Energies and NMR Indirect Nuclear Spin−Spin Coupling Constants in Linear HCN and HNC Complexes

    Article • The Journal of Physical Chemistry A, July 2005, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  214. The Rotational g Tensor of HF, H2O, NH3, and CH4: A Comparison of Correlated Ab Initio Methods

    Article • January 2005, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • January 2005, Elsevier

    Dr Stephan P. A. Sauer

  216. On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin–Spin Coupling Constants: Vicinal Fluorine–Fluorine Couplings

    Article • January 2005, Elsevier

    Dr Stephan P. A. Sauer, Patricio F. Provasi

  217. 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+

    Article • January 2005, Elsevier

    Dr Stephan P. A. Sauer, Professor Hans Jørgen Aagaard Jensen

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

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

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

    Article • JBIC Journal of Biological Inorganic Chemistry, June 2004, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • Magnetic Resonance in Chemistry, May 2004, Wiley

    Dr Stephan P. A. Sauer

  221. Large Long-Range F−F Indirect Spin−Spin Coupling Constants. Prediction of Measurable F−F Couplings over a Few Nanometers

    Article • The Journal of Physical Chemistry A, May 2004, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Dr Stephan P. A. Sauer

  223. Substituent Effects on Scalar2J(19F,19F) and3J(19F,19F) NMR Couplings:  A Comparison of SOPPA and DFT Methods

    Article • The Journal of Physical Chemistry A, May 2003, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  224. Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach

    Article • The Journal of Chemical Physics, April 2003, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • International Journal of Molecular Sciences, April 2003, MDPI AG

    Dr Stephan P. A. Sauer, Patricio F. Provasi

  226. Special Issue on Nuclear Magnetic Resonance Spin–Spin Coupling Constants — Calculations and Measurements

    Article • International Journal of Molecular Sciences, February 2003, MDPI AG

    Dr Stephan P. A. Sauer

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

    Article • Theoretical Chemistry Accounts, August 2002, Springer Science + Business Media

    Dr Stephan P. A. Sauer, Professor Yuan-Pern Lee

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

    Article • The Journal of Chemical Physics, January 2002, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Magnetic Resonance in Chemistry, January 2002, Wiley

    Dr Stephan P. A. Sauer

  230. Nuclear spin–spin coupling in silane and its isotopomers: Ab initio calculation and experimental investigation

    Article • The Journal of Chemical Physics, October 2001, American Institute of Physics

    Dr Stephan P. A. Sauer

  231. 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

    Article • The Journal of Chemical Physics, July 2001, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Chemical Physics Letters, July 2001, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, May 2001, American Institute of Physics

    Dr Stephan P. A. Sauer

  234. Erratum: “Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for J1(C, H), J1(C, C), J2(C, H), and J3(H, H)” [J. Chem. Phys. 112, 3735 (2000)]

    Article • The Journal of Chemical Physics, May 2001, American Institute of Physics

    Dr Stephan P. A. Sauer

  235. A multipole second order Møller–Plesset solvent reaction field method

    Article • The Journal of Chemical Physics, May 2001, American Institute of Physics

    Dr Stephan P. A. Sauer

  236. Theoretical Investigation of Steric and Electronic Effects in Coenzyme B12Models

    Article • Organometallics, January 2001, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, January 2001, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, December 2000, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, December 2000, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, August 2000, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Chemical Physics Letters, July 2000, Elsevier

    Dr Stephan P. A. Sauer

  242. 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)

    Article • The Journal of Chemical Physics, April 2000, American Institute of Physics

    Dr Stephan P. A. Sauer, Gustavo Adolfo Aucar

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

    Article • Journal of the American Chemical Society, March 2000, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, March 2000, American Institute of Physics

    Dr Stephan P. A. Sauer

  245. 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)

    Article • The Journal of Chemical Physics, February 2000, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Dr Stephan P. A. Sauer

  247. Calculations of the indirect nuclear spin-spin coupling constants of PbH 4

    Article • Theoretical Chemistry Accounts, December 1999, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, June 1999, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, June 1999, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • January 1999, Wiley

    Dr Stephan P. A. Sauer

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

    Article • January 1999, Elsevier

    Dr Stephan P. A. Sauer

  252. Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

    Article • Theoretical Chemistry Accounts, December 1998, Springer Science + Business Media

    Dr Stephan P. A. Sauer

  253. A relation between the rotational g-factor and the electric dipole moment of a diatomic molecule

    Article • Chemical Physics Letters, December 1998, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • Chemical Physics, December 1998, Elsevier

    Dr Stephan P. A. Sauer

  255. 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

    Article • Molecular Physics, August 1998, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, August 1998, Taylor & Francis

    Dr Stephan P. A. Sauer

  257. Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four “Black Box” Methods

    Article • The Journal of Physical Chemistry A, June 1998, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  258. A second-order doubles correction to excitation energies in the random-phase approximation

    Article • Chemical Physics Letters, February 1998, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, November 1997, American Institute of Physics

    Dr Stephan P. A. Sauer

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

    Article • Journal of Physics B Atomic Molecular and Optical Physics, September 1997, Institute of Physics Publishing

    Dr Stephan P. A. Sauer

  261. The calculation and analysis of isotope effects on the nuclear spin-spin coupling constants of methane at various temperatures

    Article • Molecular Physics, September 1997, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • Molecular Physics, September 1997, Taylor & Francis

    Dr Stephan P. A. Sauer

  263. Theoretical calculations of the hyperfine structure in the spectra of H3+ and its deuterated isotopomers

    Article • Molecular Physics, June 1997, Taylor & Francis

    Dr Stephan P. A. Sauer

  264. Theoretical calculations of the hyperfine structure in the spectra of H+3and its deuterated isotopomers

    Article • Molecular Physics, June 1997, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • Chemical Physics, January 1997, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • Chemical Physics Letters, September 1996, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • Chemical Physics, December 1995, Elsevier

    Dr Stephan P. A. Sauer

  268. Calculated molecular mean excitation energies for some small molecules

    Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, June 1995, Elsevier

    Dr Stephan P. A. Sauer

  269. Correlated dipole polarizabilities and dipole moments of the halides HX and CH3X (X=F, Cl and Br)

    Article • December 1994, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Physical Chemistry B, September 1994, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer

  271. Evaluation of adiabatic and nonadiabatic effects from vibration—rotational spectra of LiH X 1Σ+

    Article • Chemical Physics Letters, September 1994, Elsevier

    Dr Stephan P. A. Sauer

  272. Correlated and gauge origin independent calculations of magnetic properties

    Article • July 1994, Springer Science + Business Media

    Dr Stephan P. A. Sauer

  273. Correlated dipole oscillator sum rules

    Article • The Journal of Chemical Physics, June 1994, American Institute of Physics

    Dr Stephan P. A. Sauer

  274. The vibrational and temperature dependence of the magnetic properties of the oxonium ion (H3O+)

    Article • Chemical Physics, June 1994, Elsevier

    Dr Stephan P. A. Sauer

  275. Correlated polarization propagator calculations of static polarizabilities

    Article • International Journal of Quantum Chemistry, May 1994, Wiley

    Dr Stephan P. A. Sauer

  276. Correlated and gauge origin independent calculations of magnetic properties

    Article • Molecular Physics, January 1994, Taylor & Francis

    Dr Stephan P. A. Sauer

  277. Paramagnetism of closed shell diatomic hydrides with six valence electrons

    Article • The Journal of Chemical Physics, June 1993, American Institute of Physics

    Dr Stephan P. A. Sauer

  278. A sum-over-states formulation of the diamagnetic contribution to the indirect nuclear spin–spin coupling constant

    Article • The Journal of Chemical Physics, June 1993, American Institute of Physics

    Dr Stephan P. A. Sauer

  279. Directional characteristics of the moments of the dipole-oscillator-strength distribution of molecules:H2andH2O

    Article • Physical Review A, February 1993, American Physical Society (APS)

    Dr Stephan P. A. Sauer

  280. Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants

    Article • January 1993, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • The Journal of Chemical Physics, January 1993, American Institute of Physics

    Dr Stephan P. A. Sauer

  282. Correlated calculations of the rotationalg-tensor and origin independent magnetizability surface of BH

    Article • Molecular Physics, June 1992, Taylor & Francis

    Dr Stephan P. A. Sauer

  283. The magnetizability and g-factor surfaces of ammonia

    Article • Chemical Physics, May 1991, Elsevier

    Dr Stephan P. A. Sauer

  284. Second‐order polarization propagator calculations of dynamic dipole polarizabilities and C6 coefficients

    Article • International Journal of Quantum Chemistry, May 1991, Wiley

    Dr Stephan P. A. Sauer