Zeitschriften

W.Quapp, M.Hirsch, O.Imig, D.Heidrich: J.Comput.Chem. 19 (1998) 1087-1100
"Searching for Saddle Points of Potential Energy Surfaces by Following a Reduced Gradient"

W.Quapp, M.Hirsch, D.Heidrich: Theor.Chem.Acc 100 (1998) No 5/6, 285-299
"Bifurcation of Reaction Pathways: The Set of Valley-Ridge-Inflection Points of a Simple 3-dimensional Potential Energy Surface"

W.Quapp, M.Hirsch, G.Mellau, S.Klee, M.Winnewisser, A.Maki:
J.Molec.Spectrosc. 1999 195, (1999) 284-298 "Climbing the Bending Vibrational Ladder in D$13$C$15$N by Hot Gas Emission Spectroscopy"

M.Hirsch, W.Quapp; D.Heidrich: Phys.Chemistry Chem.Physics 1, Nr.23 (1999)
"Bifurcation of Reaction Pathways: The Set of Valley-Ridge-Inflection Points of the Potential Energy Surface of the Water Molecule"

W.Quapp, M.Hirsch, D.Heidrich:
Theor. Chem. Acc 105 (2000) 145-155
"Following the Streambed Reaction on Potential Energy Surfaces: A New Robust Method" DOI 10.1007/s002140000192

Michal Dallos, Hans Lischka, Elizete Ventura do Monte, M.Hirsch, W.Quapp :
Journal of Computational Chemistry, 23, (2002) 276-283 [1]
"Determination of Energy Minima and Saddle Points using Multireference Configuration Interaction Methods in Combination with Reduced Gradient Following: the S$$₀ Surface of H$$₂CO and the T$$₁ and T$$₂ Surfaces of Acetylene"

M.Hirsch, W.Quapp:
Journal of Computational Chemistry 23, (2002) 887-894
"An Improved RGF Method to Find Saddle Points"

W.Quapp, M.Hirsch, D.Heidrich:       Theor. Chem. Acc. 112,No.1 (2004) 40-51
"An Approach to Reaction Path Branching using Valley-Ridge-Inflection Points of Potential Energy Surfaces "

M.Hirsch, W.Quapp:       2004, accepted by J.Mol.Struct. THEOCHEM
"Reaction Channels of the Potential Energy Surface: Application of Newton Trajectories"
Abstract of the paper: read

M.Hirsch, W.Quapp:       2004, submitted Theoret Chem Acc
"Newton Leaves on Potential Energy Surfaces"
Abstract of the paper: read

M.Hirsch, W.Quapp:       2004, accepted by J. Math. Chem.
"Reaction Pathways and Convexity of the Potential Energy Surface: Application of Newton Trajectories"
Abstract of the paper: read

M.Hirsch, W.Quapp:       2004, accepted Chem Phys Lett
"The Reaction Pathway of a Potential Energy Surface as Curve with Induced Tangent"
Abstract of the paper: read

Qualifikations-Arbeit

M. Hirsch: "Zum Reaktionswegcharakter von Newtontrajektorien," Dissertation, Fakultät f\ür Chemie and Mineralogie, Universität Leipzig, eingereicht Dezember 2003, verteidigt 22.Juni 2004.
Abrufbar im PDF Format: download
(130 Seiten, etwa 6 MB )

Tagungsberichte

 G.Mellau, M.Winnewisser, S.Klee, W.Quapp, M.Hirsch, A.Maki: 16th Coll.on High Resolution Molecular Spectroscopy, Glasgow, Sept.6-11th, 1997, "An emission measurement of bending hot bands of D$13$C$15$N"

W.Quapp, M. Hirsch, O.Imig, D.Heidrich: 16th Coll.on High Resolution Molecular Spectroscopy, Prag, Aug.30th-Sept.3th, 1998,
"Searching for Saddle Points of Potential Energy Surfaces by Following a Reduced Gradient"

W.Quapp, M. Hirsch, O.Imig, D.Heidrich: 33.Symposium für Theoretische Chemie, Gwatt, 20.-24.9.1998, P 114
"Searching for Saddle Points of Potential Energy Surfaces by Following a Reduced Gradient"

W.Quapp, M. Hirsch, D.Heidrich: 16th Coll.on High Resolution Molecular Spectroscopy, Frankreich, Dijon, Sept.6-10th, 1999,
"The Set of Valley-Ridge-Inflection Points of the Potential Energy Surface of Water"

W.Quapp, M. Hirsch, D.Heidrich: Arbeitstagung für Theoretische Chemie, Mariapfarr, Febr.14-18th, 2000,
"Following the Streambed Reaction on Potential Energy Surfaces: A New Robust Method"

W.Quapp, M. Hirsch, D.Heidrich: Bunsentagung, Würzburg, 1.-3.Juni 2000,
"Following the Streambed Reaction on Potential Energy Surfaces: A New Robust Method"

W.Quapp, M. Hirsch, D.Heidrich: The 16th Int. Coll. on High Resolution Molecular Spectroscopy, Prag, Sept.3th-7th, 2000, J4
"Calculation of the Large Amplitude Pathway on the Potential Energy Surface"

W.Quapp, M. Hirsch, D.Heidrich: STC2000 - 36. Symposium für Theoretische Chemie Quantenmechanik und Quanteneffekte in Systemen Zunehmender Komplexität, 10.-14. 9. 2000, LITSCHAU, NIEDERÖSTERREICH
"Following the Streambed Reaction on the Potential Energy Surface: A New Robust Method"

M. Dallos, H. Lischka, M.Hirsch, W.Quapp: 37th SYMPOSIUM FOR THEORETICAL CHEMISTRY Electronically Excited Molecules: Structure and Dynamics September 23 - 27, 2001 Bad Herrenalb (BW) - Germany, P22
Determination of Energy Minima and Saddle Points on the S$$₀ Surface of H$$₂CO and the T$$₁ Surface of Acetylene using Multireference Configuration Interaction Methods in Combination with Reduced Gradient Following

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