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 123 (26), S. 5600 - 5612 (2019)

Breidung, J.; Thiel, W.: Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. The Journal of Physical Chemistry C 123 (13), S. 7940 - 7951 (2019)

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 316, S. 11 - 21 (2015)

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 10 (9), S. 3807 - 3820 (2014)

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 640 (10), S. 1946 - 1952 (2014)

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 69 (10), S. 1112 - 1115 (2013)

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 24 (1), S. 181 - 189 (2013)

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 1031, S. 239 - 245 (2013)

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 985 (2-3), S. 307 - 315 (2011)

Breidung, J.; Thiel, W.: Prediction of Vibrational Spectra from Ab Initio Theory. Handbook of High-Resolution Spectroscopy 1 (2011)

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 87, S. 1322 - 1337 (2009)

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

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, S. 98 - 110 (2006)

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

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 103 (4), S. 557 - 577 (2005)

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 114 (4-5), S. 333 - 340 (2005)

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 102 (16-17), S. 1827 - 1841 (2004)

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 228 (1), S. 7 - 22 (2004)

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 120 (22), S. 10404 - 10413 (2004)

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 226 (1), S. 32 - 44 (2004)