Publikationen von Jürgen Breidung

Breidung, J.; Thiel, W. Equilibrium Structures of the Phosphorus Trihalides PF₃ and PCl₃, and the Phosphoranes PH₃F₂, PF₅, PCl₃F₂, and PCl₅. The Journal of Physical Chemistry A 2019, 123, 5600–5612.

Breidung, J.; Thiel, W. Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. The Journal of Physical Chemistry C 2019, 123, 7940–7951.

Ceausu-Velcescu, A.; Pracna, P.; Breidung, J.; Thiel, W.; Badaoui, M. The v₄ = 1 and v₄ = 2 rovibrational levels of PF₃ revisited: New solutions for old topics. Journal of Molecular Spectroscopy 2015, 316, 11–21.

Altun, A.; Breidung, J.; Neese, F.; Thiel, W. Correlated Ab Initio and Density Functional Studies on H₂ Activation by FeO⁺. Journal of Chemical Theory and Computation 2014, 10, 3807–3820.

Seidel, R. W.; Goddard, R.; Breidung, J.; Jäger, E.-G. On the Solvent-free Structure of a Jäger-type Cobalt(II) N₂O₂-Chelate. Zeitschrift für anorganische und allgemeine Chemie 2014, 640, 1946–1952.

Seidel, R. W.; Dietz, C.; Breidung, J.; Goddard, R.; Oppel, I. M. (Hexafluorosilicato-ƙ-²F,F')bis(1,10-phenanthroline-ƙ²N,N')zinc(II) methanol monosolvate. Acta Crystallographica, Section C: Crystal Structure Communications 2013, 69, 1112–1115.

Seidel, R. W.; Goddard, R.; Breidung, J.; Bamfaste, P.; Neff, D.; Oppel, I. M. Reversible crystal-to-crystal phase transition of a 4,4′-bipyridine-linked dinuclear copper(II) complex. Structural Chemistry 2013, 24, 181–189.

Krasnopolski, M.; Seidel, R. W.; Goddard, R.; Breidung, J.; Winter, M. V.; Devi, A.; Fischer, R. A. A Z' = 6 crystal structure of (E)-N,N'-dicyclohexylacetamidine. Journal of Molecular Structure 2013, 1031, 239–245.

Seidel, R. W.; Goddard, R.; Hoch, C.; Breidung, J.; Oppel, I. M. On the structure of unsolvated free-base 5,10,15,20-tetra(3-pyridyl)porphyrin. Journal of Molecular Structure 2011, 985, 307–315.

Breidung, J.; Thiel, W. Prediction of Vibrational Spectra from Ab Initio Theory. 2011, 1.

Senn, H. M.; Kästner, J.; Breidung, J.; Thiel, W. Finite-temperature effects in enzymatic reactions - Insights from QM/MM free-energy simulations. Canadian Journal of Chemistry-Revue Canadienne de Chimie 2009, 87, 1322–1337.

Breidung, J.; Thiel, W. Thermochemistry of the fluoroformyloxyl radical: A computational study based on coupled cluster theory. Journal of Physical Chemistry A 2006, 110, 1575–1585.

Cané, E.; Di Lonardo, G.; Fusina, L.; Jerzembeck, W.; Bürger, H.; Breidung, J.; Thiel, W. 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 2006, 98–110.

Raballand, W.; Rotger, M.; Boudon, V.; Loëte, M.; Breidung, J.; Thiel, W. Stark effect in X₂Y₄ molecules: Application to ethylene. Journal of Molecular Structure 2006, 70–79.

Cane, E.; Di Lonardo, G.; Fusina, L.; Jerzembeck, W.; Bürger, H.; Breidung, J.; Thiel, W. Rotation spectrum and infrared fundamental bands of ¹²³SbD₃. Determination of molecular geometry and ab initio calculations of spectroscopic parameters. Molecular Physics 2005, 103, 557–577.

Yurchenko, S. N.; Breidung, J.; Thiel, W. Vibrational spectrum of BiH₃: Six-dimensional variational calculations on high-level ab initio potential energy surfaces. Theoretical Chemistry Accounts 2005, 114, 333–340.

Breidung, J.; Cosleou, J.; Demaison, J.; Sarka, K.; Thiel, W. Ab initio anharmonic force field, molecular parameters, equilibrium structure and enthalpy of formation of fluoroform. Molecular Physics 2004, 102, 1827–1841.

Breidung, J.; Demaison, J.; D'Eu, J. F.; Margulès, L.; Collet, D.; Mkadmi, E. B.; Perrin, A.; Thiel, W. Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F₂BOH. Journal of Molecular Spectroscopy 2004, 228, 7–22.

Breidung, J.; Thiel, W.; Figgen, D.; Stoll, H. A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthine. Journal of Chemical Physics 2004, 120, 10404–10413.

Jerzembeck, W.; Bürger, H.; Breidung, J.; Thiel, W. High resolution infrared spectra of the ν₁-ν₄ bands of BiH₃, and ab initio calculations of the spectroscopic parameters. Journal of Molecular Spectroscopy 2004, 226, 32–44.