Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
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1 - 100 out of 259Page size: 100
  1. 1988

  2. Berechnung frequenzabhängiger Polarisierbarkeiten mittels des Polarization-Propagator-Verfahrens: Diplomarbeit

    Sauer, Stephan P. A., 1988, Ludwig-Maximilians-University, München.

    Research output: Book/Report › Report › Research

  3. 1991

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

    Sauer, Stephan P. A., Diercksen, G. H. F. & Oddershede, J., 1991, In: International Journal of Quantum Chemistry. 39, 5, p. 667-679

    Research output: Contribution to journal › Journal article › Research › peer-review

  5. The magnetizability and g-factor surfaces of ammonia

    Sauer, Stephan P. A., Spirko, V. & Oddershede, J., 1991, In: Chemical Physics. 153, 1-2, p. 189-200

    Research output: Contribution to journal › Journal article › Research › peer-review

  6. 1992

  7. Correlated Calculations of the Rotational g-tensor and Origin Independent Magnetizability Surface of BH

    Sauer, Stephan P. A., Oddershede, J. & Geertsen, J., 1992, In: Molecular Physics. 76, 2, p. 445-465

    Research output: Contribution to journal › Journal article › Research › peer-review

  8. 1993

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

    Sauer, Stephan P. A., 1993, In: Journal of Chemical Physics. 98, 11, p. 9220-9221

    Research output: Contribution to journal › Journal article › Research › peer-review

  10. Calculation of the Verdet Constants for H2, N2, CO and FH

    Parkinson, W. A., Sauer, Stephan P. A., Oddershede, J. & Bishop, D. M., 1993, In: Journal of Chemical Physics. 98, p. 487-495

    Research output: Contribution to journal › Journal article › Research › peer-review

  11. Correlated Propagator Calculations of Magnetic and Electric Response Properties

    Sauer, Stephan P. A., 1993, Odense.

    Research output: Book/Report › Ph.D. thesis › Research

  12. Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants

    Sauer, Stephan P. A. & Oddershede, J., 1993, Nuclear Magnetic Shieldings and Molecular Structure. Tossel, J. A. (ed.). Amsterdam: Kluwer Academic Publishers, p. 351-365

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

  13. Directional Characteristics of the Moments of the Dipole Oscillator Strength Distributions of Molecules: H2 and H2O

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 1993, In: Physical Review A (Atomic, Molecular and Optical Physics). 47, 2, p. 1123-1129

    Research output: Contribution to journal › Journal article › Research › peer-review

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

    Sauer, Stephan P. A., Enevoldsen, T. & Oddershede, J., 1993, In: Journal of Chemical Physics. 98, 12, p. 9748-9757

    Research output: Contribution to journal › Journal article › Research › peer-review

  15. 1994

  16. Correlated Dipole Oscillator Sum Rules

    Packer, M. J., Sauer, Stephan P. A. & Oddershede, J., 1994, In: Journal of Chemical Physics. 100, 12, p. 8969-8975

    Research output: Contribution to journal › Journal article › Research › peer-review

  17. Correlated and Gauge Origin Independent Calculations of Magnetic Properties. I. Triply Bonded Molecules

    Sauer, Stephan P. A., Paidarová, I. & Oddershede, J., 1994, In: Molecular Physics. 81, 1, p. 87 118 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  18. Correlated and Gauge Origin Independent Calculations of Magnetic Properties. II. Shielding Constants of Simple Singly Bonded Molecules

    Sauer, Stephan P. A., Paidarová, I. & Oddershede, J., 1994, In: Theoretical Chemistry Accounts. 88, 5, p. 351-361

    Research output: Contribution to journal › Journal article › Research › peer-review

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

    Packer, M. J., Dalskov, E. K., Sauer, Stephan P. A. & Oddershede, J., 1994, In: Theoretical Chemistry Accounts. 89, 5-6, p. 323-333

    Research output: Contribution to journal › Journal article › Research › peer-review

  20. Correlated polarization propagator calculations of static polarizabilities

    Sauer, Stephan P. A. & Oddershede, J., 1994, In: International Journal of Quantum Chemistry. 50, 5, p. 317-322

    Research output: Contribution to journal › Journal article › Research › peer-review

  21. Evaluation of Adiabatic and Nonadiabatic Effects from the Vibration-rotational Spectra of LiH X 1S+

    Ogilvie, J. F., Sauer, Stephan P. A. & Oddershede, J., 1994, In: Chemical Physics Letters. 228, p. 183-190

    Research output: Contribution to journal › Journal article › Research › peer-review

  22. Experimental and Theoretical Estimates of the Rotational g Factor of AlH in the Electronic Ground State X1S+

    Sauer, Stephan P. A. & Ogilvie, J. F., 1994, In: Journal of Physical Chemistry A. 98, 35, p. 8617-8621

    Research output: Contribution to journal › Journal article › Research › peer-review

  23. The Vibrational and Temperature Dependence of the Magnetic Properties of the Oxonium Ion (H3O+)

    Sauer, Stephan P. A., Spirko, V., Paidarová, I. & Oddershede, J., 1994, In: Chemical Physics. 184, p. 1-11

    Research output: Contribution to journal › Journal article › Research › peer-review

  24. 1995

  25. Calculated molecular mean excitation energies for some small molecules

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 1995, In: Nuclear Instruments and Methods in Physics Reseach B. 100, 4, p. 458-463

    Research output: Contribution to journal › Journal article › Research › peer-review

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

    Sauer, Stephan P. A. & Paidarová, I., 1995, In: Chemical Physics. 201, 2-3, p. 405-425

    Research output: Contribution to journal › Journal article › Research › peer-review

  27. Magnetic Properties of Molecules

    Oddershede, J. & Sauer, Stephan P. A., 1995, Winter School in Theoretical Chemistry : Calculation of NMR Parameters. Pyykkö, P. & Sundholm, D. (eds.). University of Helsinki

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

  28. 1996

  29. Theoretical Estimate of the Rotational g-Factor, Magnetizability and Electric Dipole Moment of GaH

    Sauer, Stephan P. A., 1996, In: Chemical Physics Letters. 260, 1-2, p. 271-279

    Research output: Contribution to journal › Journal article › Research › peer-review

  30. 1997
  31. Published

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

    Bishop, D. M. & Sauer, Stephan P. A., 1997, In: Journal of Chemical Physics. 107, 20, p. 8503-8509

    Research output: Contribution to journal › Journal article › Research › peer-review

  32. Published

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

    Sauer, Stephan P. A., 1997, In: Journal of Physics B: Atomic, Molecular and Optical Physics. 30, 17, p. 3773-3780

    Research output: Contribution to journal › Journal article › Research › peer-review

  33. Published

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

    Wigglesworth, R. D., Raynes, W. T., Sauer, Stephan P. A. & Oddershede, J., 1997, In: Molecular Physics. 92, 1, p. 77-88

    Research output: Contribution to journal › Journal article › Research › peer-review

  34. Published

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

    Sauer, Stephan P. A., Spirko, V., Paidarová, I. & Kraemer, W. P., 1997, In: Chemical Physics. 214, 1, p. 91-102

    Research output: Contribution to journal › Journal article › Research › peer-review

  35. Published

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

    Jensen, P., Paidarová, I., Spirko, V. & Sauer, Stephan P. A., 1997, In: Molecular Physics. 91, 2, p. 319-332

    Research output: Contribution to journal › Journal article › Research › peer-review

  36. 1998
  37. Published

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

    Sauer, Stephan P. A., 1998, In: Chemical Physics Letters. 297, 5-6, p. 475-483

    Research output: Contribution to journal › Journal article › Research › peer-review

  38. Published

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

    Christiansen, O., Bak, K. L., Koch, H. & Sauer, Stephan P. A., 1998, In: Chemical Physics Letters. 284, 1-2, p. 47-55 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  39. Published

    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

    Wigglesworth, R. D., Raynes, W. T., Sauer, Stephan P. A. & Oddershede, J., 1998, In: Molecular Physics. 94, 5, p. 851-862

    Research output: Contribution to journal › Journal article › Research › peer-review

  40. Published

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

    Enevoldsen, T., Oddershede, J. & Sauer, Stephan P. A., 1998, In: Theoretical Chemistry Accounts. 100, 5-6, p. 275-284

    Research output: Contribution to journal › Journal article › Research › peer-review

  41. Published

    Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

    Dalskov, E. K. & Sauer, Stephan P. A., 1998, In: Journal of Physical Chemistry A. 102, 27, p. 5269-5274

    Research output: Contribution to journal › Journal article › Research › peer-review

  42. Published

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

    Sauer, Stephan P. A., Møller, C. K., Koch, H., Paidarová, I. & Spirko, V., 1998, In: Chemical Physics. 238, 3, p. 385-399

    Research output: Contribution to journal › Journal article › Research › peer-review

  43. 1999
  44. Published

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

    Wigglesworth, R. D., Raynes, W. T., Sauer, Stephan P. A. & Oddershede, J., 1999, In: Molecular Physics. 96, 11, p. 1595-1607

    Research output: Contribution to journal › Journal article › Research › peer-review

  45. Published

    Calculations of the indirect nuclear spin-spin coupling constants of PbH4

    Kirpekar, S. & Sauer, Stephan P. A., 1999, In: Theoretical Chemistry Accounts. 103, 2, p. 146-153

    Research output: Contribution to journal › Journal article › Research › peer-review

  46. Published

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

    Cabrera-Trujillo, R., Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 1999, In: Advances in Quantum Chemistry. 35, p. 175-192

    Research output: Contribution to journal › Journal article › Research › peer-review

  47. Published

    The ab initio calculation of molecular properties: Lecture Notes for the 1. MERCOSUR Summerschool on Molecular Physics, Universidad National del Nordeste, Corrientes

    Sauer, Stephan P. A., 11 Feb 1999

    Research output: Book/Report › Compendium/lecture notes › Education

  48. 2000
  49. Published

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

    Åstrand, P., Ramanujam, P. S., Hvilsted, S., Bak, K. L. & Sauer, Stephan P. A., 2000, In: Journal of the American Chemical Society. 122, 14, p. 3482-3487

    Research output: Contribution to journal › Journal article › Research › peer-review

  50. Published

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

    Bak, K. L., Koch, H., Oddershede, J., Christiansen, O. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 9, p. 4173-4185

    Research output: Contribution to journal › Journal article › Research › peer-review

  51. Published

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

    Åstrand, P., Sommer-Larsen, P., Hvilsted, S., Ramanujan, P. S., Bak, K. L. & Sauer, Stephan P. A., 2000, In: Chemical Physics Letters. 325, 1-3, p. 115-119

    Research output: Contribution to journal › Journal article › Research › peer-review

  52. Published

    Many-Particle Sturmians Applied to Molecules

    Avery, J. & Sauer, Stephan P. A., 2000, Quantum Systems in Chemistry and Physics, Vol. 1. The Netherlands, p. 19-39

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

  53. Published

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

    Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 2, p. 736-746

    Research output: Contribution to journal › Journal article › Research › peer-review

  54. Published

    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)

    Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 8, p. 3735-3746

    Research output: Contribution to journal › Journal article › Research › peer-review

  55. Published

    The ab initio calculation of molecular properties other than the potential energy surface

    Sauer, Stephan P. A. & Packer, M. J., 2000, Computational Molecular Spectroscopy. Jensen, P. & Bunker, P. R. (eds.). England: IEEE Computer Society Press, p. 222-252

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

  56. Published

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

    Grayson, M. & Sauer, Stephan P. A., 2000, In: Molecular Physics. 23, 10, p. 1981-1990

    Research output: Contribution to journal › Journal article › Research › peer-review

  57. Published

    The rotational g factor of diatomic molecules in state 1*Σ!+- or 0+

    Ogilvie, J. F., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Advances in Chemical Physics. 111, p. 475-536

    Research output: Contribution to journal › Journal article › Research › peer-review

  58. Published

    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, Cl, Br, I

    Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 14, p. 6201-6208

    Research output: Contribution to journal › Journal article › Research › peer-review

  59. Published

    Unexpected differential sensitivity of nuclear spin-spin-coupling constants to bond stretching in BH-4, NH+4, and SiH4

    Sauer, Stephan P. A. & Raynes, W. T., 2000, In: Journal of Chemical Physics. 113, 8, p. 3121-3129

    Research output: Contribution to journal › Journal article › Research › peer-review

  60. Published

    The ab initio calculation of molecular properties: Lecture Notes for the 2. MERCOSUR Summerschool on Molecular Physics, Universidad National del Nordeste, Corrientes

    Sauer, Stephan P. A., 2 Feb 2000

    Research output: Book/Report › Compendium/lecture notes › Education

  61. 2001
  62. Published

    A multipole second order Møller-Plesset solvent reaction field method

    Nielsen, C. B., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, p. 7753-7760 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  63. Published

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

    Åstrand, P., Bak, K. L. & Sauer, Stephan P. A., 2001, In: Chemical Physics Letters. 343, 1-2, p. 171-177

    Research output: Contribution to journal › Journal article › Research › peer-review

  64. Published

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

    Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, 20, p. 9192

    Research output: Contribution to journal › Journal article › Research › peer-review

  65. Published

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

    Sauer, Stephan P. A. & Raynes, W. T., 2001, In: Journal of Chemical Physics. 114, p. 9193

    Research output: Contribution to journal › Journal article › Research › peer-review

  66. Published

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

    Sauer, Stephan P. A., Raynes, W. T. & Nicholls, R. A., 2001, In: Journal of Chemical Physics. 115, 13, p. 5994-6004

    Research output: Contribution to journal › Journal article › Research › peer-review

  67. Published

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

    Enevoldsen, T., Rasmussen, T. & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, 1, p. 84-88

    Research output: Contribution to journal › Journal article › Research › peer-review

  68. Published

    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

    Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 115, 3, p. 1324-1334

    Research output: Contribution to journal › Journal article › Research › peer-review

  69. Published

    Theoretical Investigation of Steric and Electronic Effects in Coenzyme B12 Models

    Jensen, K. P., Sauer, Stephan P. A., Liljefors, T. & Norrby, P., 2001, In: Organometallics. 20, 3, p. 550-556

    Research output: Contribution to journal › Journal article › Research › peer-review

  70. Published

    The ab initio calculation of molecular properties: Lecture Notes for the 3. MERCOSUR Summerschool on Molecular Physics, Universidad National del Nordeste, Corrientes

    Sauer, Stephan P. A., Jul 2001

    Research output: Book/Report › Compendium/lecture notes › Education

  71. 2002
  72. Published

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

    Olsen, L., Christiansen, O., Hemmingsen, L., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 2002, In: Journal of Chemical Physics. 116, p. 1424-1434

    Research output: Contribution to journal › Journal article › Research › peer-review

  73. Published

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

    Ogilvie, J. F., Cheah, S., Lee, Y. & Sauer, Stephan P. A., 2002, In: Theoretical Chemistry Accounts. 108, 2, p. 85-97

    Research output: Contribution to journal › Journal article › Research › peer-review

  74. Published

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

    Krivdin, L. B., Sauer, Stephan P. A., Peralta, J. E. & Contreras, R. H., 2002, In: Magnetic Resonance in Chemistry. 40, 3, p. 187-194

    Research output: Contribution to journal › Journal article › Research › peer-review

  75. 2003
  76. Published

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

    Ligabue, A., Sauer, Stephan P. A. & Lazzeretti, P., 2003, In: Journal of Chemical Physics. 118, p. 6830-6845

    Research output: Contribution to journal › Journal article › Research › peer-review

  77. Published

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

    Nielsen, C. B., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 2003, In: Journal of Chemical Physics. 119, p. 3849-3870

    Research output: Contribution to journal › Journal article › Research › peer-review

  78. Published

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

    Sauer, Stephan P. A., 2003, In: International Journal of Molecular Sciences. 4, 3, p. 62-63

    Research output: Contribution to journal › Editorial › Research

  79. Published

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

    Barone, V., Provasi, P. F., Peralta, J. E., Snyder, J. P., Sauer, Stephan P. A. & Contreras, R. H., 2003, In: Journal of Physical Chemistry A. 107, 23, p. 4748-4754

    Research output: Contribution to journal › Journal article › Research › peer-review

  80. Published

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

    Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2003, In: International Journal of Molecular Sciences. 4, 4, p. 231-248

    Research output: Contribution to journal › Journal article › Research › peer-review

  81. 2004
  82. Published

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

    Hemmingsen, Lars Bo Stegeager, Olsen, L., Antony, J. & Sauer, Stephan P. A., 2004, In: Journal of Biological Inorganic Chemistry. 9, 5, p. 591-599

    Research output: Contribution to journal › Journal article › Research › peer-review

  83. Published

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

    Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2004, In: Journal of Physical Chemistry A. 108, 25, p. 5393-5398

    Research output: Contribution to journal › Journal article › Research › peer-review

  84. Published

    Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 8 - Monocycloalkanes

    Sauer, Stephan P. A. & Krivdin, L. B., 2004, In: Magnetic Resonance in Chemistry. 42, 8, p. 671-686

    Research output: Contribution to journal › Journal article › Research › peer-review

  85. 2005
  86. Published

    Analysis of pure rotational and vibration-rotational spectra of NaCl X 1S+ and quantum-chemical calculation of related molecular properties

    Ogilvie, J. F., Jensen, H. J. A. & Sauer, Stephan P. A., 2005, In: Journal of the Chinese Chemical Society. 52, 4, p. 631-639

    Research output: Contribution to journal › Journal article › Research › peer-review

  87. Published

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

    Paidarová, I. & Sauer, Stephan P. A., 2005, In: Advances in Quantum Chemistry. 48, p. 185-208

    Research output: Contribution to journal › Journal article › Research › peer-review

  88. Published

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

    Provasi, P. F., Aucar, G. A., Sanchez, M., Alkorta, I., Elguero, J. & Sauer, Stephan P. A., 2005, In: Journal of Physical Chemistry A. 109, 29, p. 6555-6564

    Research output: Contribution to journal › Journal article › Research › peer-review

  89. Published

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

    Sanchez, M., Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2005, In: Advances in Quantum Chemistry. 48, p. 161-183

    Research output: Contribution to journal › Journal article › Research › peer-review

  90. Published

    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+

    Sauer, Stephan P. A., Jensen, H. J. A. & Ogilvie, J. F., 2005, In: Advances in Quantum Chemistry. 48, p. 319-334

    Research output: Contribution to journal › Journal article › Research › peer-review

  91. Published

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

    Sauer, Stephan P. A., 2005, In: Advances in Quantum Chemistry. 48, p. 469-490

    Research output: Contribution to journal › Journal article › Research › peer-review

  92. Published

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

    Bak, K. L., Sauer, Stephan P. A., Oddershede, J. & Ogilvie, J. F., 2005, In: Physical Chemistry Chemical Physics. 7, p. 1747-1758

    Research output: Contribution to journal › Journal article › Research › peer-review

  93. 2006
  94. Published

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

    Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2006, In: Journal of Physical Chemistry A. 110, 28, p. 8811 -8817

    Research output: Contribution to journal › Journal article › Research › peer-review

  95. Published

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

    Provasi, P. F. & Sauer, Stephan P. A., 2006, In: Journal of Chemical Theory and Computation. 2, 4, p. 1019-1027

    Research output: Contribution to journal › Journal article › Research › peer-review

  96. Published

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

    Nielsen, C. B., Rettrup, S. & Sauer, Stephan P. A., 2006, In: Journal of Chemical Physics. 124, 11, p. 114108

    Research output: Contribution to journal › Journal article › Research › peer-review

  97. 2007
  98. Published

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

    Sauer, Stephan P. A. & Paidarová, I., 2007, In: Computing Letters. 3, 2-4, p. 399-421 23 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  99. Published

    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

    Ligabue, A., Sauer, Stephan P. A. & Lazzeretti, P., 2007, In: Journal of Chemical Physics. 126, p. 154111/1-14 14 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  100. 2008
  101. Published

    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

    Paidarová, I. & Sauer, Stephan P. A., 2008, In: Collection of Czechoslovak Chemical Communications. 73, 11, p. 1415-1436

    Research output: Contribution to journal › Journal article › Research › peer-review

  102. Published

    Amino acid mean excitation energies and directional dependencies from core and bond calculations

    Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 2008, In: A I P Conference Proceedings. 1080, p. 138-144 7 p.

    Research output: Contribution to journal › Conference article › Research › peer-review

  103. Published

    Atomic partition of the optical rotatory power of methylhydroperoxide

    Sánchez, M., Ferraro, M. B., Alkorta, I., Elguero, J. & Sauer, Stephan P. A., 2008, In: Journal of Chemical Physics. 128, p. 064318 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  104. Published

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

    Schreiber, M., Silva-Junior, M. R., Sauer, Stephan P. A. & Thiel, W., 2008, In: Journal of Chemical Physics. 128, 13, p. 134110/1-25 25 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  105. Published

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

    Silva-Junior, M. R., Schreiber, M., Sauer, Stephan P. A. & Thiel, W., 2008, In: Journal of Chemical Physics. 129, 10, p. 104103 14 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  106. Published

    Calculations of polarizabilities and their gradients for electron energy-loss spectroscopy

    Paidarová, I., Curík, R. & Sauer, Stephan P. A., 2008, In: Collection of Czechoslovak Chemical Communications. 73, 11, p. 1509-1524

    Research output: Contribution to journal › Journal article › Research › peer-review

  107. Published

    NMR and PAC Properties of Heavy Metal Ions in Proteins: A Theoretical Study

    Rud-Petersen, K., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2008, EUROBIC9: 9th European Biological Inorganic Chemistry Conference. Cebrat, M., Kulon, K. & Luczkowski, M. (eds.). p. 290 1 p.

    Research output: Chapter in Book/Report/Conference proceeding › Conference abstract in proceedings › Research

  108. Published

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

    Kongsted, J., Aidas, K., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2008, In: Journal of Chemical Theory and Computation. 4, 2, p. 267-277

    Research output: Contribution to journal › Journal article › Research › peer-review

  109. Published

    On the aromaticity of tetrathiafulvalene cations

    Nielsen, Mogens Brøndsted & Sauer, Stephan P. A., 2008, In: Chemical Physics Letters. 453, 4-6, p. 136-139

    Research output: Contribution to journal › Journal article › Research › peer-review

  110. Published

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

    Sauer, Stephan P. A. & Provasi, P. F., 2008, In: ChemPhysChem. 9, 9, p. 1259-1261

    Research output: Contribution to journal › Journal article › Research › peer-review

  111. 2009
  112. Published

    Analysis of Isotope Effects in NMR One-bond Indirect Nuclear Spin-spin Coupling Constants in Terms of Localized Molecular Orbitals

    Provasi, P. F. & Sauer, Stephan P. A., 2009, In: Physical Chemistry Chemical Physics. 11, p. 3987-3995

    Research output: Contribution to journal › Journal article › Research › peer-review

  113. Published

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

    Sauer, Stephan P. A., Schreiber, M., Silva-Junior, M. R. & Thiel, W., 2009, In: Journal of Chemical Theory and Computation. 5, 3, p. 555-564

    Research output: Contribution to journal › Journal article › Research › peer-review

  114. Published

    On the Relation between the Non-adiabatic Vibrational Reduced Mass and the Electric Dipole Moment Gradient of a Diatomic Molecule

    Kjær, H. & Sauer, Stephan P. A., 2009, In: Theoretical Chemistry Accounts. 122, 3-4, p. 137-134

    Research output: Contribution to journal › Journal article › Research › peer-review

  115. Published

    Prediction of Spin-Spin Coupling Constants in Solution based on Combined Density Functional Theory/Molecular Mechanics

    Møgelhøj, A., Aidas, K., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A. & Kongsted, J., 2009, In: Journal of Chemical Physics. 130, 13, p. 134508 12 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  116. Published

    Partial Charges as Reactivity Descriptors for Nitrido Complexes

    Hedegård, E. D., Bendix, Jesper & Sauer, Stephan P. A., 3 Jul 2009, In: Journal of Molecular Structure: THEOCHEM. 913, p. 1-7

    Research output: Contribution to journal › Journal article › Research › peer-review

  117. Published

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

    Falden, H. H., Falster-Hansen, K. R., Bak, K. L., Rettrup, S. & Sauer, Stephan P. A., 25 Sep 2009, In: Journal of Physical Chemistry A. 113, p. 11995 12012 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  118. 2010
  119. Published

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

    Silva-Junior, M. R., Sauer, Stephan P. A., Schreiber, M. & Thiel, W., 2010, In: Molecular Physics. 108, 3 & 4, p. 453-465

    Research output: Contribution to journal › Journal article › Research › peer-review

  120. Published

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

    Kjær, H., Sauer, Stephan P. A. & Kongsted, J., 2010, In: Journal of Chemical Physics. 133, 14, p. 144106 13 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  121. Published

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

    Silva-Junior, M. R., Schreiber, M., Sauer, Stephan P. A. & Thiel, W., 2010, In: Journal of Chemical Physics. 133, 17, p. 174318 13 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

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