All Stories

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

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

    Article • Magnetic Resonance in Chemistry, April 2021, Wiley

    Dr Stephan P. A. Sauer

  19. 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

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

    Article • ChemPhysChem, March 2021, Wiley

    Dr Stephan P. A. Sauer

  21. 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

  22. 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

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

    Article • Molecular Physics, September 2020, Taylor & Francis

    Dr Stephan P. A. Sauer

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

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

    Article • Molecular Physics, January 2019, Taylor & Francis

    Dr Stephan P. A. Sauer

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

    Article • CrystEngComm, January 2019, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

  47. 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

  48. 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

  49. 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

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

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

    Dr Stephan P. A. Sauer

  51. 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

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

    Article • January 2017, Elsevier

    Dr Stephan P. A. Sauer

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

    Article • ChemPhysChem, August 2016, Wiley

    Dr Stephan P. A. Sauer

  54. 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

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

    Article • The European Physical Journal D, May 2016, Springer Science + Business Media

    Dr Stephan P. A. Sauer

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

    Article • February 2016, Royal Society of Chemistry

    Dr Stephan P. A. Sauer

  57. Ligand Sphere Conversions in Terminal Carbide Complexes

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

    Dr Stephan P. A. Sauer

  58. 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

  59. 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

  60. 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

  61. 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

  62. 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

  63. 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

  64. 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

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

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

    Dr Stephan P. A. Sauer

  66. 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

  67. The Mean Excitation Energy of Atomic Ions

    Article • January 2015, Elsevier

    Dr Stephan P. A. Sauer

  68. 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

  69. 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

  70. 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 International Edition, October 2014, Wiley

    Dr Stephan P. A. Sauer

  71. 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

  72. 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

  73. How to include relativistic effects in geometry optimizations?

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

    Dr Stephan P. A. Sauer

  74. 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

  75. 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

  76. 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

  77. 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

  78. 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

  79. 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

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

    Article • Molecular Physics, May 2013, Taylor & Francis

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

  81. 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

  82. 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

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

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

    Dr Stephan P. A. Sauer

  84. 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

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

    Article • January 2013, Elsevier

    Dr Stephan P. A. Sauer

  86. 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

  87. 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

  88. 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

  89. 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

  90. 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

  91. 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

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

    Article • ChemInform, May 2012, Wiley

    Dr Stephan P. A. Sauer

  93. 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

  94. 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

  95. 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

  96. Additions and corrections

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

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

  97. 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

  98. 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

  99. 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

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

    Article • November 2011, Springer Science + Business Media

    Dr Stephan P. A. Sauer

  101. 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

  102. 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

  103. 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

  104. 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

  105. Molecular Electromagnetism

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  106. Introduction

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  107. Perturbation Theory

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  108. Electric Properties

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  109. Magnetic Properties

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  110. Derivative Methods

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  111. Properties Related to Nuclear Motion

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  112. Frequency‐Dependent and Spectral Properties

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  113. Vibrational Contributions to Molecular Properties

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  114. Short Review of Electronic Structure Methods

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  115. Perturbation and Response Theory with Approximate Wavefunctions

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  116. Examples of Calculations and Practical Issues

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  117. The Schrödinger Equation in the Presence of Fields

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  118. Approximations to Exact Perturbation and Response Theory Expressions

    Article • August 2011, Oxford University Press (OUP)

    Dr Stephan P. A. Sauer

  119. 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

  120. 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

  121. 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

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

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

    Dr Stephan P. A. Sauer

  123. 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

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

    Article • Angewandte Chemie International Edition, April 2011, Wiley

    Dr Stephan P. A. Sauer

  125. 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

  126. 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

  127. 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

  128. Mean Excitation Energies for Biomolecules

    Article • January 2011, Elsevier

    Dr Stephan P. A. Sauer

  129. 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

  130. 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

  131. Stopping power of molecules for fast ions

    Article • Molecular Physics, November 2010, Taylor & Francis

    Dr Stephan P. A. Sauer

  132. 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

  133. 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

  134. 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

  135. David M. Bishop

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

    Dr Stephan P. A. Sauer

  136. David M. Bishop Curriculum Vitae

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

    Dr Stephan P. A. Sauer

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

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

    Dr Stephan P. A. Sauer

  138. 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

  139. 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

  140. 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

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

    Article • The European Physical Journal D, February 2010, Springer Science + Business Media

    Dr Stephan P. A. Sauer

  142. 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

  143. Back matter

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

    Dr Stephan P. A. Sauer

  144. 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

  145. 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

  146. Partial charges as reactivity descriptors for nitrido complexes

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

    Dr Stephan P. A. Sauer

  147. 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

  148. 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

  149. 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

  150. 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

  151. 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

  152. 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

  153. 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

  154. 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

  155. 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

  156. On the aromaticity of tetrathiafulvalene cations

    Article • Chemical Physics Letters, March 2008, Elsevier

    Dr Stephan P. A. Sauer

  157. 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

  158. 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

  159. 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

  160. 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

  161. 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

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

    Article • Computing Letters, November 2007, Brill

    Dr Stephan P. A. Sauer

  163. 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

  164. 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

  165. 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

  166. 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

  167. 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

  168. 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

  169. 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

  170. 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

  171. 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

  172. 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

  173. 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

  174. 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

  175. 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

  176. 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

  177. 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

  178. 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

  179. 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

  180. 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

  181. 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

  182. 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

  183. 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

  184. 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

  185. 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

  186. 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

  187. 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

  188. 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

  189. 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

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

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

    Dr Stephan P. A. Sauer

  191. 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

  192. 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

  193. 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

  194. 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

  195. 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

  196. 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

  197. 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

  198. 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

  199. 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

  200. 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

  201. 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

  202. 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

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

    Article • January 1999, Wiley

    Dr Stephan P. A. Sauer

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

    Article • January 1999, Elsevier

    Dr Stephan P. A. Sauer

  205. 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

  206. 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

  207. 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

  208. 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

  209. 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

  210. 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

  211. 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

  212. 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

  213. 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

  214. 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

  215. 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

  216. 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

  217. 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

  218. 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

  219. 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

  220. 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

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

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

    Dr Stephan P. A. Sauer

  222. 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

  223. Correlated and gauge origin independent calculations of magnetic properties

    Article • July 1994, Springer Science + Business Media

    Dr Stephan P. A. Sauer

  224. Correlated dipole oscillator sum rules

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

    Dr Stephan P. A. Sauer

  225. 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

  226. Correlated polarization propagator calculations of static polarizabilities

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

    Dr Stephan P. A. Sauer

  227. Correlated and gauge origin independent calculations of magnetic properties

    Article • Molecular Physics, January 1994, Taylor & Francis

    Dr Stephan P. A. Sauer

  228. 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

  229. 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

  230. 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

  231. Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants

    Article • January 1993, Springer Science + Business Media

    Dr Stephan P. A. Sauer

  232. 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

  233. 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

  234. The magnetizability and g-factor surfaces of ammonia

    Article • Chemical Physics, May 1991, Elsevier

    Dr Stephan P. A. Sauer

  235. 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