Publications of Jürgen Breidung

Journal Article (68)

2019
Journal Article
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.
Journal Article
Breidung, J.; Thiel, W. Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. The Journal of Physical Chemistry C 2019, 123, 7940–7951.
2015
Journal Article
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.
2014
Journal Article
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.
Journal Article
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.
2013
Journal Article
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.
Journal Article
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.
Journal Article
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.
2011
Journal Article
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.
Journal Article
Breidung, J.; Thiel, W. Prediction of Vibrational Spectra from Ab Initio Theory. 2011, 1.
2009
Journal Article
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.
2006
Journal Article
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.
Journal Article
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.
Journal Article
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.
2005
Journal Article
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.
Journal Article
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.
2004
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Jerzembeck, W.; Bürger, H.; Breidung, J.; Thiel, W. High Resolution Infrared Spectra of the ν14 Bands of BiH3, and Ab Initio Calculations of the Spectroscopic Parameters. Journal of Molecular Spectroscopy 2004, 226, 32–44.
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