Publications of 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.