Publications of Jürgen Breidung
All genres
Journal Article (68)
2019
Journal Article
123 (26), pp. 5600 - 5612 (2019)
Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5. The Journal of Physical Chemistry A
Journal Article
123 (13), pp. 7940 - 7951 (2019)
Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. The Journal of Physical Chemistry C 2015
Journal Article
316, pp. 11 - 21 (2015)
The v4 = 1 and v4 = 2 rovibrational levels of PF3 revisited: New solutions for old topics. Journal of Molecular Spectroscopy 2014
Journal Article
10 (9), pp. 3807 - 3820 (2014)
Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO+. Journal of Chemical Theory and Computation
Journal Article
640 (10), pp. 1946 - 1952 (2014)
On the Solvent-free Structure of a Jäger-type Cobalt(II) N2O2-Chelate. Zeitschrift für anorganische und allgemeine Chemie 2013
Journal Article
69 (10), pp. 1112 - 1115 (2013)
(Hexafluorosilicato-ƙ-2F,F')bis(1,10-phenanthroline-ƙ2N,N')zinc(II) methanol monosolvate. Acta Crystallographica, Section C: Crystal Structure Communications
Journal Article
24 (1), pp. 181 - 189 (2013)
Reversible crystal-to-crystal phase transition of a 4,4′-bipyridine-linked dinuclear copper(II) complex. Structural Chemistry
Journal Article
1031, pp. 239 - 245 (2013)
A Z' = 6 crystal structure of (E)-N,N'-dicyclohexylacetamidine. Journal of Molecular Structure 2011
Journal Article
985 (2-3), pp. 307 - 315 (2011)
On the structure of unsolvated free-base 5,10,15,20-tetra(3-pyridyl)porphyrin. Journal of Molecular Structure
Journal Article
1 (2011)
Prediction of Vibrational Spectra from Ab Initio Theory. Handbook of High-Resolution Spectroscopy 2009
Journal Article
87, pp. 1322 - 1337 (2009)
Finite-temperature effects in enzymatic reactions - Insights from QM/MM free-energy simulations. Canadian Journal of Chemistry-Revue Canadienne de Chimie 2006
Journal Article
110, pp. 1575 - 1585 (2006)
Thermochemistry of the fluoroformyloxyl radical: A computational study based on coupled cluster theory. Journal of Physical Chemistry A
Journal Article
Rotation spectrum and high resolution infrared spectra of the fundamental bands of 121SbD3. Determination of the ground state and equilibrium structures. Ab initio calculations of the spectroscopic parameters. Journal of Molecular Structure, pp. 98 - 110 (2006)
Journal Article
Stark effect in X2Y4 molecules: Application to ethylene. Journal of Molecular Structure, pp. 70 - 79 (2006)
2005
Journal Article
103 (4), pp. 557 - 577 (2005)
Rotation spectrum and infrared fundamental bands of ¹²³SbD₃. Determination of molecular geometry and ab initio calculations of spectroscopic parameters. Molecular Physics
Journal Article
114 (4-5), pp. 333 - 340 (2005)
Vibrational spectrum of BiH₃: Six-dimensional variational calculations on high-level ab initio potential energy surfaces. Theoretical Chemistry Accounts 2004
Journal Article
102 (16-17), pp. 1827 - 1841 (2004)
Ab initio anharmonic force field, molecular parameters, equilibrium structure and enthalpy of formation of fluoroform. Molecular Physics
Journal Article
228 (1), pp. 7 - 22 (2004)
Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH. Journal of Molecular Spectroscopy
Journal Article
120 (22), pp. 10404 - 10413 (2004)
A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthine. Journal of Chemical Physics
Journal Article
226 (1), pp. 32 - 44 (2004)
High resolution infrared spectra of the ν1-ν4 bands of BiH3, and ab initio calculations of the spectroscopic parameters. Journal of Molecular Spectroscopy