Dr.Wolfgang Quapp: Liste der wissenschaftlichen Arbeiten


(In Klammern [..] ist angegeben, wie oft die Arbeit etwa zitiert wurde.)

Sum of citationes of WQ

Buch:
D.Heidrich, W.Kliesch, W.Quapp
"Properties of Chemical Interesting Potential Energy Surfaces", [112 times cited]
Springer, Lecture Notes in Chemistry 56, Berlin, 1991


Please have a look at our papers. The most recent ones are at the end of this list. For the recent papers, we included links to the abstracts and full article PDF files (if available). The full article PDF files will only be available if you have the relevant journal subscription. If you do not have access to the full article, please feel free to email   Wolfgang for a copy.

Zeitschriften

1986 | 1987 | 1988 | 1989 | 1990 | 1991 | 1993 | 1994 | 1995 | 1996 | 1997 | 1998 | 1999 | 2000 | 2001 | 2002 | 2003 | 2004 | 2005 | 2006 | 2007 | 2008 | 2009 | 2010 | 2011 | 2012 |

1983

1. W.Quapp, B.Fiedler:       Stud.Texte Künstl.Intelligenz, TU Dresden, H65, (1983) 104-109, citations [2]
"Anwendung des REDUCE-Integrators zur Bestimmung von Näherungen exakter singularitätenfreier Lösungen einer Feldgleichung 4.Ordnung der allgemeinen Relativitätstheorie"

1984 2. W.Quapp, D.Heidrich:      Wiss.Z.Karl-Marx-Univ.Leipz. 33, (1984) 410-417, citations [4]
"Wege auf Potentialhyperflächen chemisch reagierender Systeme und das Massenwichtungsproblem" 3. W.Quapp, D.Heidrich:      Theoret.Chim.Acta 66, (1984) 245-260, [100 times cited]
"Analysis of the concept of minimum energy path on the potential energy surface of chemical reacting systems"
Abstract, and *.pdf Scans of the paper: link
Artikel im Adobe-PDF Format: download             Inlay: citation history of the paper for 20 years
1986 4. D.Heidrich, W.Quapp:       Theoret.Chim.Acta 70, (1986) 89-98, citations [23]
"Saddle points of index 2 on PES and their role in theoretical reactivity investigations"
Artikel im Adobe-PDF Format: download

1987 5. W.Quapp:       J.Mol.Spectrosc. 125, (1987) 122-127, citations [37]
"A redefined anharmonic PES of HCN"

1988 6. W.Quapp, D.Heidrich:       Infrared Phys. 28, (1988) 83-89, citations [6]
"Interpretation of the IR spectral intensity anomaly of HCN by PES bifurcation along a normal coordinate"

1989 7. W.Quapp:       Appl.Phys.B 48, (1989) 257-260, citations [4]
"An assignment of some lines of the HCN gas microwave laser along the path of internal vibrational energy redistribution (IVR)"

8. W.Quapp:       Theoret.Chim.Acta 75, (1989) 447-460, citations [57]
"Gradient extremals and valley floor bifurcations on PES"
Abstract, and *.pdf Scans of the paper: link
Artikel im Adobe-PDF Format: download

9. W.Quapp, S.Ferner, R.Salzer:       Z.phys.Chem.,Leipz. 270, (1989) 1245-1248
"Bestimmung des Bandenformindex mittels Voigtfunktion"

1990 10. W.Quapp, H.Dachsel, D.Heidrich:       J.Mol.Struct.(Theochem) 250, (1990) 245-259, citations [7]
"Mass weighting problem of PES for chemical reactions: dissociation and isomerization pathway of HCN"

11. W.Quapp:       J.Mol.Struct. 218, (1990) 261-266, citations [3]
"Internal vibrational energy redistribution and vibrationally induced nonlinearity of HCN"

1991 12. H.Dachsel, W.Quapp:       J.Math.Chem. 6, (1991) 77-90, citations [5]
"An analytical computation of Christoffel symbols for reaction coordinate and trajectory treatments under internal coordinates"

1993 13. W.Quapp, B.P.Winnewisser:       J.Math.Chem. 14, (1993) 259-285, citations [15]
"What you thought you already knew about the bending motion of triatomic molecules"

14. W.Quapp, S.Albert, B.P.Winnewisser, M.Winnewisser:       J.Molec.Spectrosc. 160, 540-553 (1993), citations [19]
"The FT-IR Spectrum of HC15NO: The  v1, v2, 2 v3, and  v2+ v3 Band Systems"
Abstract of the paper: Abstract Artikel im Adobe-PDF Format: download

1994 15. W.Quapp:       J.Chemical Society, Faraday Trans.90 No.12, (1994) 1607-1609, citations [20]
"Bifurcation of gradient extremal paths on potential energy surfaces"
in section: "General Discussion", Adobe-PDF Format: download

16. H.Dachsel, D.Sosna, W.Quapp:       J.Mol.Struct,THEOCHEM 315, (1994) 35-42, citations [1]
"An approach to a realistic visualization of curvilinear molecular vibrations"
The paper is a part of the Dissertation (Ph.D. thesis) of H.Dachsel at the Faculty of Chemistry, University Leipzig, 1992. 17. W.Quapp, S.Klee, G.Mellau, S.Albert, A.Maki:       J.Mol.Spectr. 167, 375-382(1994), citations [25]
"Fourier transform spectra of overtone bands of HCN from 4800 to 9600cm-1 - Some new transitions of bending combination modes"
Abstract of the paper: Abstract
Artikel im Adobe-PDF Format: download

1995 18. W.Quapp,       in: The Reaction Path in Chemistry, (Ed.: D.Heidrich), Kluwer Academic Press, Dordrecht, 1995, p.95-108, citations [14]
"The invariance of reaction paths description in any coordinate system"
Abstract of the paper: Abstract
PDF-Prospect of the book: download
Introduction of the book
Book review by Tibor Berces in: React.Kinet.Catal.Lett. 58, (1996) 417-419 download

19. W.Quapp, O.Imig, D.Heidrich:       in: The Reaction Path in Chemistry, (Ed.: D.Heidrich), Kluwer Academic Press, Dordrecht, 1995, p.137-160, citations [28]
"Gradient extremals and their relation to the minimum energy path"
Abstract of the paper: Abstract
PDF-Prospect of the book: download
Introduction of the book
Book review by Tibor Berces in: React.Kinet.Catal.Lett. 58, (1996) 417-419 download

20. A.Maki, W.Quapp, S.Klee:       J.Molec.Spectrosc. 171, (1995) 420-434, citations [48]
"Intensity of Hot Band Transitions: HCN Hot Bands"
Abstract of the paper: Abstract
Artikel im Adobe-PDF Format: download
21. A.Maki, W.Quapp, S.Klee, G.Mellau, S.Albert:       J.Molec.Spectrosc. 174, (1995) 365-378, citations [41]
"The CN mode of HCN: A Comparative Study of the Variation of the Transition Dipole and the Herman-Wallis Constants for seven isotopomers and the influence of vibration-rotation interaction"
Abstract of the paper: Abstract
Artikel im Adobe-PDF Format: download
1996 22. W.Quapp:       Chemical Physics Letters 253 (1996) 286-292, citations [39]
"A gradient-only algorithm for tracing a reaction path uphill to the saddle of a potential energy surface"
Abstract of the paper: Abstract
link to CPL: Abstract
23. A.Maki, W.Quapp, S.Klee, G.Mellau, S.Albert:       J.Molec.Spectrosc. 180, (1996) 323-336, citations [74]
"Infrared Transitions of H12C14N and H12C15N between 500 and 10000cm-1"
Abstract of the paper: Abstract
Artikel im Adobe-PDF Format: download
1997 24. Ruslan M.Minyaev, W.Quapp, Govindan Subramanian, Paul von Ragué Schleyer, Yirong Mo:       J.Computat.Chem. 18 no.14 (1997) 1792-1803, citations [16]
"Internal Con-Rotation and Dis-Rotation in H2BCH2BH2 and Diborylmethylene 1,3-H Shift"
Artikel im Adobe-PDF Format: download
25. A.Maki, W.Quapp, S.Klee, G.Mellau, S.Albert:       J.Molec.Spectrosc. 185, (1997) 356-369, citations [23]
"Intensity Measurements of l > 1  Transitions of Several Isotopomers of HCN"
Abstract of the paper: Abstract
Artikel im Adobe-PDF Format: download
1998 26. W.Quapp, A.Maki, S.Klee, G.Mellau:       J.Molec.Spectrosc. 187, (1998) 126-130, citations [8]
"Infrared Spectrum of   15N13C13C15N near 2100cm-1"
Abstract of the paper: Abstract
Artikel im Adobe-PDF Format: download
27. W.Quapp, M.Hirsch, O.Imig, D.Heidrich:       J.Comput.Chem. 19(1998) 1087-1100, citations [110]
"Searching for Saddle Points of Potential Energy Surfaces by Following a Reduced Gradient"
Artikel im Adobe-PDF Format: download
28. W.Quapp, M.Hirsch, D.Heidrich:       Theor.Chem.Acc. 100 (1998) No 5/6, 285-299, citations [81]
Bifurcation of Reaction Pathways: the Set of Valley-Ridge-Inflection Points of a Simple 3-dimensional Potential Energy Surface"
Artikel im Adobe-PDF Format: download
Abstract of the paper: Abstract
1999 29. W.Quapp, M.Hirsch, G.Mellau, S.Klee, M.Winnewisser, A.Maki:       J.Molec.Spectrosc. 195, (1999) 284-298, citations [31]
"Climbing the Bending Vibrational Ladder in D13C15N by Hot Gas Emission Spectroscopy"
Abstract of the paper: Abstract
Artikel im Adobe-PDF Format: download
Addendum 1 im Adobe-PDF Format: download : Line Positions of Assigned Rovibrational Transitions of D13C15N (501 KB)
Addendum 2 WIN-ZIP Format: download : Plot of the Emission Measurement of D13C15N and H13C15N (262 KB)
30. M.Hirsch, W.Quapp, D.Heidrich:       Phys.Chem.Chem.Phys. 1, No.23 (1999) 5291-5299, citations [38]
"The Set of Valley-Ridge-Inflection Points of the Potential Energy Surface of Water"
Abstract of the paper: Abstract
Artikel im Adobe-PDF Format: download
2000 31. A. Maki, G.Ch. Mellau, S. Klee, M. Winnewisser, W.Quapp:       J.Molec.Spectrosc.202,(2000) 67-82, citations [79]
"High-Temperature Infrared Measurements in the Region of the Bending Fundamental of H12C14N, H12C15N, and H13C14N"
Abstract of the paper: Abstract
Artikel im Adobe-PDF Format: download
Addendum-READ-ME in ASCI: read
Addendum 1 in ASCI: read : Line Positions of Assigned Rovibrational Transitions of H12C14N (1032 KB)
Addendum 2 in ASCI: read : Line Positions of Assigned Rovibrational Transitions of H13C14N (671 KB)
Addendum 3 in ASCI: read : Line Positions of Assigned Rovibrational Transitions of H12C15N (638 KB)
32. Pinaki Chaudhury, S.P. Bhattacharyya, W.Quapp:       Chem.Physics 253 No.2-3 (2000) 295-303, citations [20]
"A Genetic Algorithm based technique for locating first order saddle points using a gradient dominated recipe"
Artikel im Adobe-PDF Format: download
Abstract of the paper: Abstract
33. W.Quapp, M.Hirsch, D.Heidrich:       Theor. Chem. Acc. 105 (2000) 145-155, citations [27]
"Following the Streambed Reaction on Potential Energy Surfaces: A New Robust Method"
Artikel im Adobe-PDF Format: download
Abstract of the paper: Abstract
  • Test a FORTRAN program for a 2-dimensional surface: find a gradient extremal! Download: 2Dversion of TASC
    •  2001 34. W.Quapp:       Computers and Mathem. with Applic. 41 No. 3/4, (2001) 407-414, citations [10],
    see: http://www.elsevier.nl/locate/camwa
    "Searching Minima of an N-dimensional Surface: A Robust Valley Following Method"
    Abstract of the paper: Abstract Artikel im Adobe-PDF Format: download
    35. W.Quapp:       J. Chem. Physics,114 Issue 1 (2001) 609-610, citations [8]
    "Comment on ''Critical points and reaction paths characterization on a potential energy hypersurface'' [J. Chem. Phys. 112, 4923 (2000)]"
    Artikel im Adobe-PDF Format: download
    36. W.Quapp:       J. Computat. Chem. 22 (2001) 537-540. citations [23]
    "Comment "On the Quadratic Reaction Path Evaluated in a Reduced Potential Energy Surface Model and the Problem to Locate Transition States"
    [ by J.M.Anglada, E.Besalu, J.M.Bofill, and R.Crehuet, J Comput Chem 2001, 22, 4, 387-406]"
    Artikel im Adobe-PDF Format: download
    37. W.Quapp, V.Melnikov:       Phys.Chemistry Chem.Physics 3, (2001) 2735-2741. citations [17]
    "Valley-Ridge-Inflection Points of the Potential Energy Surface of H2S, H2Se, and H2CO"
    Abstract of the paper: Abstract
    Artikel im Adobe-PDF Format: download
    Addendum im ps Format: download : Tables of symmetric VRI points of H2S, H2Se, and H2CO"
    Addendum im Adobe-PDF Format: download
    2002 38. W.Quapp, V.Melnikov, G.Ch.Mellau:       J.Molec.Spectrosc. 211, (2002) 189-197, citations [15]
    "The Bending Vibrational Ladder of H13C15N by Hot Gas Emission Spectroscopy"
    Abstract of the paper: Abstract
    Artikel im Adobe-PDF Format: download
    Addendum-READ-ME in ASCI: read
    Addendum in ASCI: read: Line Positions of Assigned Rovibrational Transitions of H13C15N (736 KB)
    Addendum im ps Format: download: Line Positions of Assigned Rovibrational Transitions of H13C15N (634 KB)
    39. Michal Dallos, Hans Lischka, Elizete Ventura do Monte, M.Hirsch, W.Quapp:       Journal of Computational Chemistry, 23, (2002) 576-583, citations [17]
    "Determination of Energy Minima and Saddle Points using Multireference Configuration Interaction Methods in Combination with Reduced Gradient Following: the S0 Surface of H2CO and the T1 and T2 Surfaces of Acetylene"
    Abstract: read
    Artikel im Adobe-PDF Format: download
    40. W.Quapp, D.Heidrich:       J.Mol.Struct.(THEOCHEM) 585, (2002) 105-117, citations [22]
    "Exploring the Potential Energy Surface of the Ethyl Cation by New Procedures"
    Abstract: read
    Artikel im Adobe-PDF Format: download
    41. M.Hirsch, W.Quapp:       Journal of Computational Chemistry 23, (2002) 887-894, citations [26]
    "Improved RGF Method to Find Saddle Points"
    Abstract of the paper: read
    Artikel im Adobe-PDF Format: download
    42. E.Möllmann, A.G.Maki, M.Winnewisser, B.P.Winnewisser, W.Quapp:       J.Molec.Spectrosc. 212, (2002) 22-31, citations [8]
    "High Temperature Infrared Emission Spectra of D12C14N and D13C14N"
    Abstract of the paper: read
    Artikel im Adobe-PDF Format: download
    Addendum-READ-ME in ASCI: read
    Addendum in ASCI: read: Line Positions of Assigned Rovibrational Transitions of D13CN (226 KB)
    Addendum in ASCI: read: Line Positions of Assigned Rovibrational Transitions of DCN (459 KB)
    2003 43. W.Quapp:       -- Review in --   J. Theor. Comput. Chem. 2, No 3, (2003) 385-417, citations [34]
    "REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS"
    Abstract of the paper: read
    Preprint, Adobe-PDF Format: download
    Issue of Journal of Theoretical and Computational Chemistry (JTCC) is available online!
    Reprints are available
    44. W.Quapp:       Optimization, 52,No.3 (2003), 317-331, citations [10]
    "A Valley Following Method"
    Abstract of the paper: read
    Artikel im PDF Format: download
    2004 45. W.Quapp, M.Hirsch, D.Heidrich:       Theor. Chem. Acc. 112,No.1 (2004) 40-51, citations [39]
    "An Approach to Reaction Path Branching using Valley-Ridge-Inflection Points of Potential Energy Surfaces "
    Abstract of the paper: read
    Artikel im PDF Format: download To link with the Digital Object Identifier (DOI): here
    46. W.Quapp:       J. Molec. Struct. 695-696 (2004) 95-101, citations [25]    
    -- Winnewisser Special Issue -- Edited by Frank C. De Lucia, Per Jensen, Koichi M. T. Yamada and Jaan Laane
    "How Does a Reaction Path Branching Take Place? A Classification of Bifurcation Events"
    Abstract of the paper: read
    Artikel im PDF Format: download To link with the Digital Object Identifier (DOI): here
    47. Ruslan M. Minyaev, Ilya V. Getmanskii, W.Quapp:       Russ. J. Phys. Chem., tom 78, No 8 (2004), 1-6 (in russian),
    english version in vol. 78, No 9 (2004) p. 1494-1498, citations [3]
    "Ab initio Study of the NH_3...H_2 Complex -- First Saddle Point of Index Two on a Reaction Path"
    english Abstract of the paper: read       Jounal web-page: link
    russian Preprint in DOC format: download       (without Figures)
    english Reprint in PDF format: download
    russian artikel in PDF format: download
    48. W.Quapp:       Journal Computat Chemistry 25 No.10 (2004) 1277-1285, citations [30]
    "Reaction Pathways and Projection Operators: Application to String Methods"
    Abstract of the paper: read
    Artikel in PDF format: download

    Populäre Beschreibung in der Neuen Zürcher Zeitung vom 10.Juni 2004, No.132, S.43, von Marc-Denis Weitze
    NZZ Online: link
    ps-file: download
    49. M.Hirsch, W.Quapp:       J.Mol.Struct. THEOCHEM 683 No.1-3 (2004) 1-13, citations [17]
    "Reaction Channels of the Potential Energy Surface: Application of Newton Trajectories"
    Abstract of the paper: read
    Reprint in PDF format: download
    50. W.Quapp:       J. Math. Chem. 36 No 4 (2004) 365-379, citations [8]
    "Newton Trajectories in the Curvilinear Metric of Internal Coordinates"
    Abstract of the paper: read
    Reprint in PDF format: download
    See the Journal link: link
    51. M.Hirsch, W.Quapp:       J Math Chem 36 No 4 (2004) 307-340,   citations [19]
    "Reaction Pathways and Convexity of the Potential Energy Surface: Application of Newton Trajectories"
    Abstract of the paper: read
    Reprint in PDF format: download
    See the Journal link: link
    52. M.Hirsch, W.Quapp:       Chem Phys Lett 395 (2004) 150-156, citations [10]
    "The Reaction Pathway of a Potential Energy Surface as Curve with Induced Tangent"
    Abstract of the paper: read
    Artikel in PDF format: download
    The papers of M.Hirsch in 2004 and 2005 are parts of the Dissertation (Ph.D. thesis) "Zum Reaktionswegcharakter von Newtontrajektorien" (in German) at the Faculty of Chemistry and Mineralogy, University Leipzig, 2004. In PDF format (130 pages, 6 MB): download
    2005 53. M.Hirsch, W.Quapp:       Theoret. Chem. Acc. 113 (2005) 58-62, citations [2]
    "Newton Leaves on Potential Energy Surfaces"
    Abstract of the paper: read
    Preprint in PDF format: download To link with the Digital Object Identifier (DOI), put here
    54.W.Quapp:       Journal Chemical Physics 122, iss 18, (2005) 174106 (11 pages), citations [29]
    "A growing string method for the reaction pathway defined by a Newton trajectory"
    Abstract of the paper: read
    Preprint in PDF format: download
    Reprint in PDF format: download
    2006 55. L.Brüggemann, W.Quapp, R.Wennrich:       Accreditation and Quality Assurance,
    Journal for Quality, Comparability and Reliability in Chemical Measurement 11, issue 12, (2006) 625-631, citations [5]
    "Test for non-linearity concerning linear calibrated chemical measurements"
    Abstract of the paper: read
    Reprint in PDF format: download
    Report in html: link
    2007 56. W.Quapp:       Journal Computat Chemistry 28, Issue 11, (2007) 1834-1847, citations [14]
    "Finding the transition state without initial guess: the growing string method for Newton trajectory to isomerisation and enantiomerisation reaction of alanine dipeptide and poly(15)alanine"
    Abstract of the paper: read
    Preprint in PDF format: download
    published online DOI 10.1002/jcc.20688, go to the Journals page: link
    57. W.Quapp, E.Kraka, D.Cremer:   Journal of Physical Chemistry, 111, Issue 44 (2007) 11287-11293,   citations [10]
    "Finding the transition state of quasi barrier-less reactions by a growing string method for Newton trajectories: applications to the dissociation of Methylenecyclopropene and Cyclopropane"
    Abstract of the paper: read
    Preprint in PDF format: download
    published online, go to the Journals page: link
    58. Hyun Joo, E.Kraka, W.Quapp, D.Cremer:   Molecular Physics, 105, Issue 19-22 (2007) 2697-2717,   citations [10]
    "The Mechanism of a Barrierless Reaction: Hidden Transition State and Hidden Intermediates in the Reaction of Methylene with Ethene"
    Abstract of the paper: read
    Preprint in PDF format: download
    published online, on the Journals page: link
    2008 59. W.Quapp:   Theoret. Chem. Acc. 121, Issue 5-6 (2008) 227-237 ,   citations [11]
    "Chemical Reaction Paths and Calculus of Variations "
    Abstract of the paper: read
    published online on the Journals page: link
      pdf-file: download
    2009 60. W.Quapp:   J.Theoret.Comput.Chem. 8, Issue 1 (2009) 101-117   citations [10]
    "The growing string method for flows of Newton trajectories by a second order corrector"
    Abstract of the paper: read
    Preprint in PDF format: download
    See also fortran programs here
    published on the Journals page: link
    2010 61. W.Quapp, A.Zech:   J.Comput.Chem. 31, Issue 3 (2010) 573-585   citations [5]
    "Transition State Theory with Tsallis Statistics"
    Abstract of the paper: read
    Preprint in PDF format: download
    published on the Journals page in html format: link
    published on the Journals page in pdf format: link
    Read the background of the paper: Diplomarbeit of A.Zech "Modifikation der Transition State Theory durch die Tsallis-Statistik" (in German): download
    62. W.Quapp, J.M.Bofill:   J.Comput.Chem. 31, Iss 13 (2010) 2526-2531 (Letter to the Editor)   citations [3]
    "A Comment to the Nudged Elastic Band Method"
    Abstract of the paper: read
    Preprint in PDF format: download
    published on the Journals page in html format: link
    published on the Journals page in pdf format: link
  • Test a FORTRAN program for a 2-dimensional surface: find a gradient extremal!
    Download: 2D-version of TASC
    Download: 2D-version of NEB
    • There is a comment to this comment, J.Comput.Chem. 32, Iss 8, (2011) 1769-1771, published on the Journals page in html format: link
    and here is our replay:

    63. W.Quapp, J.M.Bofill:   J.Comput.Chem. 32, Iss 8, (2011) 1772-1773
    ''Replay to the Comment by Sheppard and Henkelman on the Nudged Elastic Band Method''
    published on the Journals page in html format: link
    Preprint in PDF format: download
    2011 64. W.Quapp, B.Schmidt:   Theoret. Chem. Acc. 128, Iss 1 (2011) 47-61,   citations [2]
    "An empirical, variational Method of Approach to unsymmetric Valley-Ridge Inflection Points"
    Abstract of the paper: read
    Preprint in PDF format: download
    published on the Journals page in html format: link
    published on the Journals page in pdf format: link
    Download: fortran programs here
    Read the background of the paper: Diplomarbeit of B.Schmidt: ''Bestimmung von Tal-Rücken-Umschlagpunkten auf Potentialenergieflächen mittels eines Variationsansatzes für Newtontrajektorien'' (2009) Universität Leipzig, Mathematisches Institut (in German) download
    65. J.M.Bofill, W.Quapp:   J. Chem. Phys. 134 (2011) 074101,   citations [4]
    "Variational Nature, Integration and Properties of Newton Reaction Path"
    Abstract of the paper: read
    Preprint in PDF format: download
    Reprint in PDF format: download
    66. W.Quapp, J.M.Bofill, J. Aguilar-Mogas:   Theor. Chem. Acc. 129, Iss 6 (2011) 803-821,   citations [1]
    "Exploration of Cyclopropyl Radical Ring Opening to Allyl Radical by Newton Trajectories:
    Importance of Valley-Ridge Inflection Points to Understand the Topography."
    Abstract of the paper: read
    Reprint in PDF format: download
    2012 67. B.Wolff, W.Quapp:   Die Wurzel, Zeitschrift für Mathematik 46, No 2 (2012) 45-50
    "Faktorisieren mit Dreieckszahlen"
    Reprint in PDF format: download
    See the jounal homepage: link
    68. J.M.Bofill, W.Quapp, M.Caballero Puig:   J. Chem. Theory and Computat. in print xx, Iss xx (2012) xxx-xxx,  
    "The variational Structure of Gradient Extremals"
    Abstract of the paper: read
    Reprint in PDF format: download
              qu...@uni-leipzig.de     (E-Mail)

    WQ's papers were cited approximately times, per 25.1.2012

    The two most cited papers are:
    Quapp and Heidrich, Theoret.Chim.Acta 66 (1984) 245-260  
    Quapp, Hirsch, Imig and Heidrich: J.Comput.Chem. 19 (1998) 1087-1100  
    The h-index of WQ is 23     (it means 23 papers have recieved at least 23 citations).
    ( Under a stable body-mass index of 22.3 )

    Preprints(P)/Berichte(B)

    1. W.Quapp: 1980(P) "Numerische Spektrenentfaltung"
    2. W.Quapp: 1981/1983(B) "REDUCE-Programme für Berechnungen von Koeffizienten in der Spektralen Geometrie von Tensorfeldern und Differentialformen."
    3. V.Barche, W.Quapp: Mai 1982(B) "Optimierung der Rohkohleverteilung der Tagebaue des BKK Borna"
    4. V.Barche, W.Quapp: (1983) "Abschlussbericht Programmpaket OPTIVE (Borna)"
    5. W.Quapp, H.G.Rex: 1983(P) "Empfehlung für Herstellung und Umgang mit Software"
    6. V.Barche, W.Quapp: 1984(B): "Nutzung eines Optimierungsmodells für Baureparaturzyklen" (Für Bauakademie)
    7. W.Quapp: 1986(P) "Möglichkeit der selektiven Anregung chemischer Reaktionen mit IR-Lasern bei H2S"
    (Für Chemieanlagenbau Leipzig/Grimma, CLG)
    8. W.Quapp: 1986(P) "Das Mountain-Pass-Theorem und seine Anwendung zum numerischen Bestimmen von Sattelpunkten"
    9. W.Quapp, A.Neustadt: 1986(B) "Metriktensoren bei Verwendung krummliniger Koordinaten für Molekülberechnungen"
    10. K.Voigt, W.Quapp: 1986(B) Programmpaket EUKLID zur Umrechnung innerer Molekülkoordinaten in kartesische Koordinaten"
    11. H.Dachsel, W.Quapp, D.Sosna: (1992) Programmpaket AniVib zur realistischen Visualisation von molekularen Vibrationen.

    Tagungsberichte / Contributions to Conferences

    1981 1. S.Ferner, W.Quapp, R.Salzer: Mitteilungsblatt Chem.Ges.DDR,Beiheft 45, 1981, S.51 "Die Voigtfunktion als Variante der Cauchy-Gauss Mischfunktion für Profile für IR-Absorptionsbanden"
    2. W.Quapp, B.Illek, W.Kliesch, D.Heidrich: 11. Arbeitstagung Probleme der Quantenchemie Heiligendamm, 1983: "Warum ist Riemann-Geometrie zur Behandlung von Problemen des Minimum-Energie-Weges erforderlich?"
    3. W.Quapp, D.Heidrich: Tagungsband 12.Arbeitstagung Probleme der Quantenchemie Heiligendamm, 1984, S.51 "Welche Bedeutung haben Sattelpunkte 2.Ordnung auf Potentialhyperflächen in theoretischen Reaktivitätsuntersuchungen?"
    4. D.Heidrich, W.Quapp, B.Illek: ebenda, S.52 "Was ist der Minimum Energy Path?"
    1985 5. W.Quapp, D.Heidrich: Tagungsband Microsymp. Elementary Processes, CSSR, Liblice, Sept. 1985, S.27 "Vibrations, IVR and chemical reactions"
    6. W.Quapp : Tagungsband 8.T.chem.Reaktionskinetik, Eisenach, Nov.1986, S.24, "Reaktionswege auf PEF unimolekularer chem. Umwandlungen und Möglichkeiten ihrer IR-Stimulierung"
    7. W.Quapp, D.Heidrich: Tagungsheft HJT Chem.Ges.DDR, August 1987, S.11 "Ein Modell für die innere Schwingungsenergie-Umverteilung: Eine Deutung der IR-Anomalie des HCN"
    8. W.Quapp: Tagungsband 14.T. Probl. QC, Külungsborn, März 1987,S.130-1 "Wie beginnen Reaktionswege auf PEF unimolekularer chem. Umwandlungen?"
    9. W.Quapp: Tagungsband 2nd Int.Symp. Elem.Proc., CSSR, Liblice, Sept. 1987, S.16 "Ascent and descent on the PES of HCN: An example of IVR and its relation to reaction paths"
    10. W.Quapp: Tagungsband 9.T.Chem.Reaktionskinetik, Leipzig März 1989, S.19 "Behaviour of molecular vibrations in an anharmonic PES and the IVR of HCN"
    11. W.Quapp: ebenda, S.71 "Gradient extremals and valley floor bifurcations on PES"
    12. W.Quapp: Tagungsband EUCMOS XIX, Dresden 1989,S.69-70 "IVR of HCN"
    1990 13. H.Dachsel, W.Quapp: Proc.XIth Int.Conf.on High Resolution Infrared Spectroscopy, CSFR, Dob'ris, Sept.3-7, 1990, S.64 "An analytical computation of Christoffel symbols for reaction coordinate and trajectory treatments under internal coordinates"
    14. W.Quapp, S.Albert, B.P.Winnewisser, M.Winnewisser: Twelfth Coll. on High Resolution Molecular Spectroscopy, Frankreich, Dijon, Sept.9-13th, 1991, S.B24 "The v1, v2, 2 v3, and  v2 + v3 Band System of HC15NO"
    15. B.P.Winnewisser, M.Winnewisser, K.Sarka, G.Wagner, S.Albert, W.Quapp: 47th Ohio State University International Symposium on Molecular Spectroscopy, USA, Ohio, June 15-19, 1992. "Tune your resonance and find a new one: Effects of isotopic substitution and vibrational excitation in HCNO"
    16. B.P.Winnewisser, M.Winnewisser, S.Albert, W.Quapp, G.Wagner: 47th Ohio State University International Symposium on Molecular Spectroscopy, USA, Ohio, June 15-19, 1992. "The infrared spectrum of fulminic acid (HCNO)"
    17. W.Quapp, B.P.Winnewisser: 12.Int.Conf.High Resolution Infrared and Microwave Spectroscopy, Dob'ris, CSFR, Sept. 7-11, 1992, "What you thought you already knew about the bending motion of triatomic molecules"
    18. A.G.Maki, S.Klee, G.Mellau, W.Quapp: 48th Ohio State University International Symposium on Molecular Spectroscopy, USA, Ohio, June, 1993. [1]
    "Relative intensity measurements and the Herman-Wallis effect for HCN in the 2100cm-1 region"
    19. A.G.Maki, S.Klee, G.Mellau, W.Quapp: 13.Coll.on High Resolution Molecular Spectroscopy, Riccione, Italien, 13.-17.9.1993. "Relative intensity measurements and the Herman-Wallis effect for HCN in the 1920 to 2750cm-1 region"
    20. W.Quapp, O.Imig, D.Heidrich: 29. Symposium für Theoretische Chemie, 27.9.-1.10.1993 Oberwiesenthal/Erzgebirge, "Numerische Bestimmung von Gradient-Extremwegen" - Kurzvortrag
    21. W.Quapp, O.Imig, D.Heidrich: Symposium No: 29 , The Royal Society of Chemistry, FARADAY DIVISION, Hertford College, Oxford, 15.-17.12.1993 "The numerical calculation of gradient extremal paths on potential energy surfaces"
    22. W.Quapp: Symposium No: 29 , The Royal Society of Chemistry, FARADAY DIVISION, Hertford College, Oxford, 15.-17.12.1993 "Bifurcation of gradient extremal paths on potential energy surfaces"
    23. W.Quapp, A.G.Maki: Molecular Spectroscopy and Molecular Dynamics: Theory and Experiment, Int.Bunsen Discussion Meeting, Grainau, 28.8.-1.9.1994. "Relative intensity and large Herman-Wallis effect for  v3 of HCN, the CN stretching mode at 2096cm-1"
    24. W.Quapp, S.Klee, G.Mellau, S.Albert, A.Maki: 13.Int.Conf.High Resolution Molecular Spectroscopy, Poznan, Polen, Sept.5-9,1994, "Fourier transform spectra of overtone bands of HCN from 4800 to 9600cm-1 - Some new transitions of bending combination modes"
    25. W.Quapp, O.Imig, D.Heidrich: 30.Symposium für Theoretische Chemie, Fiesch, Schweiz, 11.-15.09.1994, "Numerische Bestimmung komplizierter Reaktionsweg-Verläufe mittels Gradient-Extremalwegen"
    1995 26. A.Maki, W.Quapp, S.Klee, G.Mellau, S.Albert: 50th Ohio State University International Symposium on Molecular Spectroscopy, USA, Ohio, June12-16, 1995, MG10. "New infrared intensity measurements for the isotopomers of HCN: Hotband transitions accompanying the very weak C-N stretching fundamental and =2 f-e transition"
    27. A.Maki, W.Quapp, S.Klee, G.Mellau, S.Albert: 14th Coll.on High Resolution Molecular Spectroscopy, Frankreich, Dijon, Sept.11-15th, 1995, N.37 "The CN mode of HCN: A comparative study of the variation of the transition dipole and the Herman-Wallis constants for seven isotopomers and the influence of vibration-rotation interaction"
    28. A.Maki, W.Quapp, S.Klee, G.Mellau: 14th Coll.on High Resolution Molecular Spectroscopy, Frankreich, Dijon, Sept.11-15th, 1995, K.33 "The first observation of field free l=2,  f-e transitions in HCN"
    29. W.Quapp, O.Imig, D.Heidrich: 31.Symposium für Theoretische Chemie, Loccum, 10.-13.10.1995, B 35 "Bestimmung von Reaktionswegen und Sattelpunkten über numerische Verfolgung von Gradientextrem Talwegen"
    30. W.Quapp, A.Maki, S.Klee, G.Mellau: 15th Coll.on High Resolution Molecular Spectroscopy, Tschechien, Prag, Sept.9-13th, 1996, "The forbidden l =2, f-e transitions in HCN"
    31. W.Quapp, A.Maki, S.Klee, G.Mellau: 15th Coll.on High Resolution Molecular Spectroscopy, Prag, Sept.9-13th, 1996, "The IR observation of NCCN"
    32. W.Quapp, O.Imig, D.Heidrich: 32.Symposium für Theoretische Chemie, Seggau , 23.-26.9.1996, B 27
    "Bestimmung von Reaktionswegen und Sattelpunkten über numerische Verfolgung von Gradientextrem Talwegen"
    33. W.Quapp: 32.Symposium für Theoretische Chemie, Seggau, 23.-26.9.1996, B 45 "Neue Entwicklungen bei der Berechnung von Reaktionswegen auf Potentialflächen"
    34. 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 D13C15N"
    35. 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"
    36. M.Winnewisser, B.P.Winnewisser, E.Möllman, W.Quapp: 16th Coll.on High Resolution Molecular Spectroscopy, Prag, Aug.30th-Sept.3th, 1998, J29,
    "High Resolution Fourier Transform Infrared Emission Spectroscopy of D13C14N"
    37. 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"
    38. W.Quapp: Arbeitstagung für Theoretische Chemie, Mariapfarr, 15.-19.2.1999,
    "Reaction Path Bifurcation: Valley-Ridge-Inflection Points do not generally form isolated points on a PES"
    39. W.Quapp: Festkolloquium in honour of Brenda and Manfred Winnewisser, Giessen, 3.9.1999
    "The Set of Valley-Ridge-Inflection Points of the Potential Energy Surface of Water: The Fourfold Cluster Problem"
    40. 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"
    2000 41. 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"
    42. W.Quapp, M. Hirsch, D.Heidrich: Bunsentagung, Würzburg, 1.-3.Juni 2000,
    "Following the Streambed Reaction on Potential Energy Surfaces: A New Robust Method"
    43. 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"
    44. Arthur Maki, Georg Ch.Mellau, Stefan Klee, Manfred Winnewisser, W.Quapp: The 16th Int. Coll. on High Resolution Molecular Spectroscopy, Prag,
    Sept.3th-7th, 2000, J27 "High temperature measurements in the region of the bending fundamental of H12C14N, H12C15N, and H13C14N"
    45. 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"
    46. W.Quapp: Collatz2000 - Internationales Kolloquium über Anwendungen der Mathematik, Hamburg, 29.-30. 9. 2000
    "Searching Stationary Points of an N-dimensional Surface by a Valley Following Method"
    47. W.Quapp: Energy Landscapes Workshop - Chemnitz, 24.-25. November 2000
    "Potential energy surface analysis: mathematical foundations and algorithms for small molecules"
    (Eingeladener Vortrag)
    48. W.Quapp: 100. Bunsentagung Stuttgart 24.-26. Mai 2001
    "The Set of Valley-Ridge-Inflection Points of the Potential Energy Surface of H2CO"
    49. W.Quapp: The Tenth International Colloquium on Numerical Analysis and Computer Science with Applications, Plovdiv, Bulgaria, 12.-17.August 2001
    "Searching Stationary Points of an N-dimensional Surface by a Valley Following Method" (Invited Lecture)
    50. W.Quapp, V.Melnikov, G.Ch.Mellau: The 17th Int. Coll. on High Resolution Molec Spectrosc, Nijmegen, Sept.8th-13th, 2001, J4
    "The Bending Vibrational Ladder of H13C15N by Hot Gas Emission Spectroscopy"
    51. W.Quapp, V.Melnikov: The 17th Int. Coll. on High Resolution Molec Spectrosc Nijmegen, Sept.8th-13th, 2001, L20
    "The Set of Valley-Ridge-Inflection Points of the Potential Energy Surface of H2CO"
    52. Michal Dallos, Hans 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 S0 Surface of H2CO and the T1 Surface of Acetylene using Multireference Configuration Interaction Methods in Combination with Reduced Gradient Following
    53. W.Quapp, V.Melnikov: 37th SYMPOSIUM FOR THEORETICAL CHEMISTRY Electronically Excited Molecules: Structure and Dynamics September 23 - 27, 2001 Bad Herrenalb (BW) - Germany, P120
    "The Set of Valley-Ridge-Inflection Points of the Potential Energy Surface of H2CO"
    54. W.Quapp: 102. Hauptversammlung der Deutschen Bunsen-Gesellschaft für Physikalische Chemie, 29. bis 31. Mai 2003, Kiel, P118
    "An Approach to Reaction Path Branching using Valley-Ridge-Inflection Points of Potential Energy Surfaces"
    Poster in PDF format: download
    55. W.Quapp: 18. Colloquium on High Resolution Molecular Spectroscopy, Dijon 8-12 Sept.2003, L12
    "An Approach to Reaction Path Branching using Valley-Ridge-Inflection Points of Potential Energy Surfaces"
    56. Ruslan M. Minyaev, Ilya V. Getmanskii, W.Quapp:
    18. Colloquium on High Resolution Molecular Spectroscopy, Dijon 8-12 Sept.2003, L11
    "Ab initio Study of the NH_3...H_2 Complex -- First Saddle Point of Index Two on a Reaction Path"
    Poster in PDF format: download
    2005 57.W.Quapp:   Symposium on Theoretical Chemistry, Innsbruck, September 2005, P101
    "A growing string method for the reaction pathway defined by a Newton trajectory"
    Poster in PDF format: download
    58. M.Hirsch, W.Quapp:   Symposium on Theoretical Chemistry, Innsbruck, September 2005, P102
    "Reaction Channels of the Potential Energy Surface: Application of Newton Trajectories"
    Poster in PDF format: download
    59. M.Hirsch, W.Quapp:     Symposium on Theoretical Chemistry, Innsbruck, September 2005, P103
    "Reaction Pathways and Convexity of the Potential Energy Surface: Application of Newton Trajectories"
    Poster in PDF format: download
    2009 60. W.Quapp:     Theoretical Chemistry: Modelling Reactifity from Gas Phase to Biomolecules and Solids, Barcelona, 29th June-3th July 2009, PL Talk 17
    "The Use of Newton Trajectories in Theoretical Chemistry"
    Talk slides in PDF format: download
    Auswahl populärwissenschaftlicher Beiträge und Rezensionen / Non-Technical Writings

    1. W.Quapp, V.Barche: Leipz.Volkszeitung 31.12.1983
    "Mit 'Fahrplan' in der Kohle fündig geworden"

    2. W.Quapp: LVZ 6.Juni 1987 "Den Mechanismen chemischer Reaktionen auf der Spur -
    Chemie-Nobelpreis für die Aufklärung elementarer Vorgänge im Molekül"
    Artikel im Adobe-PDF Format: download

    3. W.Quapp: Die Naturwissenschaften 77(1990)92,
    "Rezension zu 'Mathematical Frontiers in Computational Chemical Physics' "
    Rezension im Adobe-PDF Format: download

    4. W.Quapp: Nachrichten Chem. Tech. Lab. 46 No11 (1998) 1100,
    "Kann man wissenschaftliche Leistung messen" (Leserbrief)
    See the Journals page: link

    5. W.Quapp: Wissenschaftlicher Literatur Anzeiger 38 Heft2 (1999) 65-66
    Rezension zu "Advanced Molecular Dynamics and Chemical Kinetics"
    ansehen: Rezension

    6. W.Quapp: Zeitschr. Analysis Anwend. 19 Heft2 (2000) 597
    Rezension zu "Fractals for the Classroom: Strategic Activities, Volume Three" (von Peitgen, Jürgens, Saupe, Maletzky und Terry)
    ansehen: Rezension

    7. W.Quapp: Wissenschaftlicher Literatur Anzeiger 40 Heft2 (2001) 75
    Rezension zu "Kurt Gödel: Leben und Werk" (John W. Dawson jr.)
    ansehen: Rezension

    8. Marc-Denis Weitze: Populäre Beschreibung von Artikel 48 (oben) in der Neuen Zürcher Zeitung vom 10.Juni 2004, No.132, S.43
    NZZ Online: link
    ansehen ps-file: download

    9. W. König: Populäre Beschreibung von Newtontrajektorien im Journal der Universität Leipzig Heft 3 (2008), S.10 - in deutsch -
    ansehen ps-file: download

    Gutachter - Tätigkeit -- Refereeing duties

    WQ was invited for doing referee reports for the journals:

    . Accounts of Chemical Research
    . Chemical Physics
    . Chemical Physics Letters
    . Computers and Mathematics with Applications
    . Entropy
    . Foundations of Physics
    . International Journal of Quantum Chemistry
    . Journal of the American Chemical Society
    . Journal of Applied Physics
    . Journal of Chemical Physics
    . Journal of Computational Chemistry
    . Journal of Computational Physics
    . Journal of Mathematical Chemistry
    . Journal of Organic Chemistry
    . Journal of Physical Chemistry
    . Journal of Zhejiang University, Science A
    . Molecular Physics
    . Physica A: Statistical Mechanics and its Applications
    . SIAM Journal on Optimization
    . Structural Chemistry

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