17. W.Quapp, S.Klee, G.Mellau, S.Albert, A.Maki:
J.Mol.Spectr. 167, 375-382(1994), citations [29]
"Fourier transform spectra of overtone bands of HCN from 4800 to
9600cm -
Some new transitions of bending combination modes"
Abstract of the paper:
|
Abstract
|
Artikel im 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 [16]
"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
Book review by Olle Matsson, Int. J. Quant. Chem. 65 (1997) S.375
download
Book review by Tom Ziegler, J. Am. Chem. Soc. 119 (1997) S.1498
download
See also the reference published on the Springer page:.
link
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 [36]
"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
Book review by Olle Matsson, Int. J. Quant. Chem. 65 (1997) S.375
download
Book review by Tom Ziegler, J. Am. Chem. Soc. 119 (1997) S.1498
download
20. A.Maki, W.Quapp, S.Klee:
J.Molec.Spectrosc. 171, (1995) 420-434, citations [69]
"Intensities of Hot Band Transitions: HCN Hot Bands"
Abstract of the paper:
|
Abstract
|
Artikel im PDF Format: download
21. A.Maki, W.Quapp, S.Klee, G.Mellau, S.Albert:
J.Molec.Spectrosc. 174, (1995) 365-378, citations [56]
"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 PDF Format: download
1996
22. W.Quapp:
Chemical Physics Letters 253 (1996) 286-292, citations [55]
"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 [89]
"Infrared Transitions of
HCN and
HCN
between 500 and 10000cm"
Abstract of the paper:
|
Abstract
|
Artikel im 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 [26]
"Internal Con-Rotation and Dis-Rotation in
HBCHBH
and Diborylmethylene 1,3-H Shift"
Artikel im PDF Format: download
25. A.Maki, W.Quapp, S.Klee, G.Mellau, S.Albert:
J.Molec.Spectrosc. 185, (1997) 356-369, citations [28]
"Intensity Measurements of  > 1
Transitions of Several Isotopomers of HCN"
Abstract of the paper:
|
Abstract
|
Artikel im PDF Format:
download
1998
26. W.Quapp, A.Maki, S.Klee, G.Mellau:
J.Molec.Spectrosc. 187, (1998) 126-130, citations [9]
"Infrared Spectrum of
NCCN
near 2100cm"
Abstract of the paper:
|
Abstract
|
Artikel im PDF Format: download
27. W.Quapp, M.Hirsch, O.Imig, D.Heidrich:
J.Comput.Chem. 19(1998) 1087-1100,
citations [218]
"Searching for Saddle Points of Potential Energy Surfaces by Following a
Reduced Gradient"
Artikel im PDF Format: download
Note: the RGF-program (it means reduced gradient following, later named Newton trajectory)
is (a small) part of the COLUMBUS program system.
28. W.Quapp, M.Hirsch, D.Heidrich:
Theor.Chem.Acc. 100 (1998) No 5/6, 285-299,
citations [167]
Bifurcation of Reaction Pathways:
the Set of Valley-Ridge-Inflection Points of a Simple 3-dimensional
Potential Energy Surface"
Artikel im 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 [37]
"Climbing the Bending Vibrational Ladder in
DCN
by Hot Gas Emission Spectroscopy"
Abstract of the paper:
|
Abstract
|
Artikel im PDF Format: download
Addendum 1 im PDF Format: download
: Line Positions of Assigned Rovibrational Transitions of
DCN (501 KB)
Addendum 2 WIN-ZIP Format: download
: Plot of the Emission Measurement of DCN and HCN (262 KB)
30. M.Hirsch, W.Quapp, D.Heidrich:
Phys.Chem.Chem.Phys. 1, No.23 (1999) 5291-5299, citations [60]
"The Set of Valley-Ridge-Inflection Points of the Potential Energy Surface
of Water"
Abstract of the paper:
|
Abstract
|
Artikel im PDF Format: download
2000
31. A. Maki, G.Ch. Mellau, S. Klee, M. Winnewisser, W.Quapp:
J.Molec.Spectrosc.202,(2000) 67-82,
citations [120]
"High-Temperature Infrared Measurements in the Region of the Bending Fundamental of
HCN,
HCN,
and
HCN"
Abstract of the paper:
|
Abstract
|
Artikel im PDF Format: download
Addendum-READ-ME in ASCI: read
Addendum 1 in ASCI: read
: Line Positions of Assigned Rovibrational Transitions of
HCN (1032 KB)
Addendum 2 in ASCI: read
: Line Positions of Assigned Rovibrational Transitions of
HCN (671 KB)
Addendum 3 in ASCI: read
: Line Positions of Assigned Rovibrational Transitions of
HCN (638 KB)
32. Pinaki Chaudhury, S.P. Bhattacharyya, W.Quapp:
Chem.Physics 253 No.2-3 (2000) 295-303, citations [35]
"A Genetic Algorithm based technique for locating first order saddle points
using a gradient dominated recipe"
Artikel im PDF Format: download
Abstract of the paper:
|
Abstract
|
33. W.Quapp, M.Hirsch, D.Heidrich:
Theor. Chem. Acc. 105 (2000) 145-155, citations [39]
"Following the Streambed Reaction on Potential Energy Surfaces:
A New Robust Method"
Artikel
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 [15],
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 PDF Format: download
35. W.Quapp:
J. Chem. Physics,114
Issue 1 (2001) 609-610, citations [11]
"Comment on ''Critical points and reaction paths characterization on a
potential energy hypersurface''
[J. Chem. Phys. 112, 4923 (2000)]"
Artikel im PDF Format: download
36. W.Quapp:
J. Computat. Chem. 22 (2001) 537-540, citations [30]
"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 PDF Format: download
37. W.Quapp, V.Melnikov:
Phys.Chemistry Chem.Physics 3, (2001) 2735-2741, citations [36]
"Valley-Ridge-Inflection Points of the Potential Energy Surface
of HS,
HSe, and
HCO"
Abstract of the paper:
|
Abstract
|
Artikel im PDF Format: download
Addendum im ps Format: download
: Tables of symmetric VRI points of
HS,
HSe, and
HCO"
Addendum im PDF Format: download
2002
38. W.Quapp, V.Melnikov, G.Ch.Mellau:
J.Molec.Spectrosc. 211, (2002) 189-197, citations [20]
"The Bending Vibrational Ladder of
HCN by Hot Gas Emission Spectroscopy"
Abstract of the paper:
|
Abstract
|
Artikel im PDF Format: download
Addendum-READ-ME in ASCI: read
Addendum in ASCI: read:
Line Positions of Assigned Rovibrational Transitions of
HCN (736 KB)
Addendum im ps Format: download:
Line Positions of Assigned Rovibrational Transitions of
HCN (634 KB)
39. Michal Dallos, Hans Lischka, Elizete Ventura do Monte, M.Hirsch, W.Quapp:
Journal of Computational Chemistry, 23, (2002) 576-583, citations [43]
"Determination of Energy Minima and Saddle Points
+ using Multireference Configuration Interaction Methods
in Combination with Reduced Gradient Following:
the
S Surface of
HCO
and the T
and T
Surfaces of Acetylene"
Abstract: read
Artikel im PDF Format: download
40. W.Quapp, D.Heidrich:
J.Mol.Struct.(THEOCHEM) 585, (2002) 105-117, citations [32]
"Exploring the Potential Energy Surface of the Ethyl Cation by
New Procedures"
Abstract: read
Artikel im PDF Format: download
41. M.Hirsch, W.Quapp:
Journal of Computational Chemistry 23, (2002) 887-894, citations [54]
"Improved RGF Method to Find Saddle Points"
Abstract of the paper:
|
read
|
Artikel im PDF Format: download
42. E.Möllmann, A.G.Maki, M.Winnewisser, B.P.Winnewisser, W.Quapp:
J.Molec.Spectrosc. 212, (2002) 22-31, citations [19]
"High Temperature Infrared Emission Spectra of
DCN
and
DCN"
Abstract of the paper:
|
read
|
Artikel im PDF Format: download
Addendum-READ-ME in ASCI: read
Addendum in ASCI: read:
Line Positions of Assigned Rovibrational Transitions of
DCN (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 [82]
"REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS"
Abstract of the paper:
|
read
|
Preprint, 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 [13]
"A Valley Following Method"
Abstract of the paper:
|
read
|
Artikel im PDF Format: download
2004 - Annus mirabilis -
45. W.Quapp, M.Hirsch, D.Heidrich:
Theor. Chem. Acc. 112 ,No.1 (2004) 40-51, citations [78]
"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 [87]
-- 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 [26]
"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 : download
russian artikel : download
48. W.Quapp: Journal Computat Chemistry
25 No.10 (2004) 1277-1285, citations [34]
"Reaction Pathways and Projection Operators:
Application to String Methods"
Abstract of the paper:
|
read
|
Artikel : 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 [51]
"Reaction Channels of the Potential Energy Surface:
Application of Newton Trajectories"
Abstract of the paper:
|
read
|
Reprint : download
50. W.Quapp:
J. Math. Chem. 36 No 4 (2004) 365-379, citations [20]
"Newton Trajectories in the Curvilinear Metric of Internal Coordinates"
Abstract of the paper:
|
read
|
Reprint : download
See the Journal link:
link
51. M.Hirsch, W.Quapp:
J Math Chem 36 No 4 (2004) 307-340, citations [47]
"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 [45]
"The Reaction Pathway of a Potential Energy Surface
as Curve with Induced Tangent"
Abstract of the paper:
|
read
|
Artikel : 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 [78]
"A growing string method for the reaction pathway
defined by a Newton trajectory"
Abstract of the paper:
|
read
|
Preprint : download
Reprint : 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 [57]
"Test for non-linearity concerning linear calibrated chemical measurements"
Abstract of the paper:
|
read
|
Reprint : download
2007
56. W.Quapp:
Journal Computat Chemistry 28, Issue 11, (2007) 1834-1847,
citations [33]
"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 : 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 A, 111, Issue 44 (2007) 11287-11293,
citations [24]
"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 : 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 [39]
"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 : download
published online, on the Journals page:
link
2008
59. W.Quapp: Theoret. Chem. Acc. 121, Issue 5-6
(2008) 227-237, citations [35]
"Chemical Reaction Paths and Calculus of Variations "
Abstract of the paper:
|
read
|
Preprint : download
published online on the Journals page:
link
Journals pdf-file:
download
2009
60. W.Quapp: J.Theoret.Comput.Chem. 8, Issue 1 (2009)
101-117, citations [22]
"The growing string method for flows of Newton trajectories by a second order corrector"
Abstract of the paper:
read
|
Preprint : 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 [23]
"Transition State Theory with Tsallis Statistics"
Abstract of the paper:
read
|
Preprint : 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 [13]
"A Comment to the Nudged Elastic Band Method"
Abstract of the paper:
read
|
Preprint : 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, citations [1]
''Replay to the Comment by Sheppard and Henkelman on the Nudged Elastic Band
Method''
published on the Journals page in html format:
link
Preprint : download
2011
64. W.Quapp, B.Schmidt: Theoret. Chem. Acc. 128, Iss 1
(2011) 47-61, citations [39]
"An empirical, variational Method of Approach to unsymmetric Valley-Ridge Inflection Points"
Abstract of the paper:
read |
Preprint : 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 Benjamin 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 [37]
"Variational Nature, Integration and Properties of Newton Reaction Path"
Abstract of the paper:
read |
Preprint : download
Reprint : download
66. W.Quapp, J.M.Bofill, J. Aguilar-Mogas: Theor. Chem. Acc.
129, Iss 6 (2011) 803-821, citations [26]
"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 : download
2012
67. B.Wolff, W.Quapp: Die Wurzel, Zeitschrift für Mathematik
46, No 2 (2012) 45-50
"Faktorisieren mit Dreieckszahlen"
Reprint : download
See the jounal homepage: link
68. J.M.Bofill, W.Quapp, M.Caballero: J. Chem. Theory and Computat.
8 (2012) 927-935, citations [28]
"The Variational Structure of Gradient Extremals"
Abstract of the paper:
read |
Reprint : download
69. W.Quapp, J.M.Bofill: J. Math. Chem. 50, Iss 5
(2012) 2061-2085, citations [19]
"Topography of Cyclopropyl Radical Ring Opening to Allyl Radical
Part II: the CASSCF(3,3) Surface: Valley-Ridge Inflection Points by Newton Trajectories"
Abstract of the paper:
read |
Reprint : download
The final publication is available
link
70. W.Quapp, J.M.Bofill, M.Caballero: Chem. Phys. Lett.
541 (2012) 122-127, citations [14]
"Search for Conical Intersection points (CI) by Newton Trajectories"
(Part III of a series of papers to the PES of the Allyl Radical Ring Closure)
Abstract of the paper:
read |
Reprint : download
see the jounal homepage: link
71. J.M.Bofill, W.Quapp, M.Caballero: J. Chem. Theory Computat.
8 (2012) p. 4856-4862,
citations [5]
"A Relation Between the Eikonal Equation Associated to a Potential Energy
Surface and a Hyperbolic Wave Equation"
Abstract of the paper:
read |
Reprint : download
see the jounal homepage: link
72. B.Schmidt, W.Quapp: Theoret. Chem. Acc. 132
(2012) p.1305-1313, citations [23]
"Search of Manifolds of Nonsymmetric Valley-Ridge Inflection Points on the
Potential Energy Surface of HCN"
Abstract of the paper: read |
Preprint : download
see the jounal homepage: link
2013
73. J.M.Bofill, W.Quapp: J. Math. Chem. 51 (2013) 1099-1115,
citations [28]
"Analysis of the Valley-Ridge Inflection Points through the
Partitioning Technique of the Hessian Eigenvalue Equation"
Abstract of the paper:
read |
Preprint : download
see the jounal homepage: link
74. J.M.Bofill, W.Quapp, Marc Caballero: Chem.Phys.Lett.
583 (2013) 203-208, citations [21]
"Locating Transition States on the PES by a gentlest Ascent Dynamics"
Abstract of the paper:
read |
Preprint : download
see the jounal homepage: link
75. Ruslan M.Minyaev, W.Quapp, Benjamin Schmidt,
Ilya V.Getmanskii, Vitaliy V.Koval: Chem. Phys. 425
(2013) 170-176, citations [12],
"Unusual reaction paths of SN2 nucleophile substitution reactions
CH4+H^- -- > CH4+H^- and CH4+F^- -- > CH3F+H^-: Quantum chemical calculations"
Abstract of the paper:
read |
Preprint : download
see the jounal homepage: link
2014
76. W.Quapp, J.M.Bofill: J. Math. Chem 52
(2014) 654-664, citations [1],
"Level sets as progressing waves: an example for wake-free waves in every dimension"
Abstract of the paper:
read |
Preprint : download
see the jounal homepage: link
77. W.Quapp, J.M.Bofill:
"The Wave Equation for Level Sets is not a HUYGENS' Equation"
Abstract of the paper:
read |
Preprint on arXiv : download
78. W.Quapp, J.M.Bofill: Theor. Chem. Acc. 133 (2014) 1510
(14pp.), citations [19],
"Locating Saddle Points of any Index on Potential Energy Surfaces by the
Generalized Gentlest Ascent Dynamics"
Abstract of the paper:
read |
Preprint : download
see the jounal homepage: link
2015
79. J.M.Bofill, W.Quapp, Efrem Bernuz: J. Math. Chem. 53
(2015) 41-57, citations [10],
"Some remarks on the extended Gentlest Ascent Dynamics Model"
Abstract of the paper:
read |
Preprint : download
80. W.Quapp, J.M.Bofill: Int.J.Quant.Chem. 115 (2015)
1635-1649, citations [16],
"Embedding of the Saddle Point of Index two on the PES of the Ring Opening of Cyclobutene"
Abstract of the paper:
read
|
Preprint : download
see the jounal homepage: link
xx. W.Quapp: submitted 25 June 2015, Rev1 31 August, Rev2 (with
appeal) 7 October, but rejected by JCP: 15 December 2015
Comment on:''Exploring the potential energy landscape of the Thomson
problem via Newton homotopies'' [JCP 142, 194113 (2015)]
by Dhagash Mehta, Tianran Chen, John W. R. Morgan, David J. Wales
Abstract of the paper: read
|
First Preprint : download
Revision R1 Preprint : download
Revision R2 Preprint : download
Remark a posteriory: this harmless comment (in three versions for the
interested reader) was not
accepted by The Journal of Chemical Physics. The reason was a dogget fight of a reviewer against
the comment. I guess that he was one of the authors of the commented
paper. It was a dirty story, with many false statements; and I did not understand it.
Nevertheless, the interested reader should look to another comment to the same paper
by:
J.M.Bofill in J. Chem. Phys. 143, 247101 (2015); http://dx.doi.org/10.1063/1.4939009
81. W.Quapp: J. Math. Chem 54 No.1 (2015) 137-148,
citations [13],
"Can We Understand the Branching of Reaction Valleys for more than two Degrees of Freedom?"
Abstract of the paper: read
|
Preprint : download
http://link.springer.com/article/10.1007/s10910-015-0554-y
82. W.Quapp: J. Chem. Phys. 143 (2015) 177101,
citations[6]
Comment on: ''Analyses of bifurcation of reaction pathways on a global
reaction route map: A case study of gold cluster Au_5''
[J.Chem.Phys.143, 014301 (2015)]
Abstract of the paper: read
|
Preprint : download
see the jounal homepage: link
There is a response to the comment: J. Chem. Phys. 143 (2015) 177102,
see the jounal homepage: link
2016
83. J.M.Bofill, W.Quapp: Theoret. Chem. Acc. 135 (2016) 11-24,
citations [13]
The Variational Nature of the Gentlest Ascent Dynamics and
the Relation of a Variational Minimum of a Curve and the Minimum Energy Path
Abstract of the paper: read
|
Preprint : download
See the jounal homepage: link
84. W.Quapp, J.M.Bofill: J. Phys. Chem. B 120 (2016)
2644-2645, citations [11],
Comment on ``Reaction Coordinates and Pathways of Mechanochemical Transformations''
Abstract of the paper: read
|
Preprint : download
See the jounal homepage: link
See a replay: link
85. W.Quapp, J.M.Bofill: Theoret. Chem. Acc. 135, issue 4, (2016)
113-132, citations [40]
"A Contribution to a Theory of Mechanochemical Pathways by means of
Newton Trajectories"
Abstract of the paper:
read
|
Preprint : download
See the jounal homepage: link
86. W.Quapp, J.M.Bofill: J. Computat. Chem. 37, (2016)
2467-2478, citations [30]
"Reaction Rates in a Theory of Mechanochemical Pathways"
Abstract of the paper: read
|
Preprint :
download
See the jounal homepage:
link
2017
87. J.M.Bofill, W.Quapp,
"An Application of the Maximum Principle in Chemistry: A Method to Locate
Transition States"
in: "Theoretical and Quantum Chemistry at the Dawn's End of 21st Century",
Editors: Ramon Carbó-Dorca and Tanmoy Chakraborty, (2018) Chap.10,
p.281-298, citations [2]
Abstract of the paper: read
Preprint of the paper: read
Hardback Price: $199.95 US, Hard ISBN: 9781771886826, E-Book ISBN: 9781351170963,
Pages: Approx 678p w/Index, Binding Type: hardback
Series: Innovations in Computational Chemistry
See the homepage of the book:
link
88. W.Quapp, J.M.Bofill, J.Ribas-Arino: J. Phys. Chem. A, 121 (2017)
2820-2838, citations [29]
"Analysis of the Acting Forces in a Theory of Catalysis and Mechanochemistry"
|
Abstract of the paper: read
|
Preprint : download
See the jounal homepage:
link
89. J.M.Bofill, J.Ribas-Arino, S.P.Garcia, W.Quapp: J. Chem. Phys. 147,
Iss.15 (2017) 152710, citations [32]
"An algorithm to Locate Optimal Bond Breaking Points on a Potential Energy
Surface for Applications in Mechanochemistry and Catalysis"
Preprint :: download
See the jounal homepage:
link
See a press release of the American Institute of Physics:
link
or the pdf file:download
See a press release of ChemEuropa:
link
or the pdf file:download
2018
90. W.Quapp, J.M.Bofill: Int. J. Quant. Chem. 118 (2018) e25522
(pp14), citations [16]
"Mechanochemistry on the Müller-Brown Surface by Newton Trajectories"
Preprint :: download
See the jounal homepage: link
91. W.Quapp: J. Math. Chem., 56 (2018) 1339-1347,
citations [7]
"A Minimal 2D Model of the Free Energy Surface for a
Unidirectional Natural Molecular Motor"
|
Abstract of the paper: read
|
Preprint : download
See the jounal homepage: link
and the paper directly:
link
92.
G. Albareda, J. M. Bofill, I. de P.R. Moreira, W.Quapp, J. Rubio-Martinez:
Theoret. Chem. Acc. 137 (2018) 73 (10 pp), citations [4]
"Exploring Potential Energy Surfaces with Gentlest Ascent Dynamics in
Combination with the Shrinking Dimer Method and Newtonian Dynamics"
Abstract of the paper: read
|
Preprint : download
See the jounal homepage: link
93. W.Quapp, J. M. Bofill, J.Ribas-Arino: Int. J. Quant. Chem.,
118, 2018, e25775 (19 pp), citations [22]
"Towards a Theory of Mechanochemistry -- Simple Models from the Early Beginnings"
Abstract of the paper: read
|
Preprint : download
See the jounal homepage: link
2019
94. W.Quapp, J. M. Bofill: Molecular Physics 117, iss.9-12, 2019,
1541-1558, citations [18]
"Newton Trajectories for the tilted Frenkel-Kontorova Model"
Abstract of the paper: read
|
Preprint : download
Supplementary Material : download
See the jounal homepage:
link
The Mathematica nb for Figures 1, 3, and 12 are here:
Figure 1 download
Figure 3
download
Figure 12
download
The last nb needs the data file FKmketen.weg for the energies from a FORTRAN program:
download
95. W.Quapp, J. M. Bofill: European Physical Journal B 92,
No.5, 2019, 95-117 citations [11]
"A Model for a Driven Frenkel-Kontorova Chain"
Abstract of the paper: read
|
Preprint with Suppl.Material : download
See the jounal homepage: link
The Mathematica nb for Figure 1, left upper panel, is here, together with
an optimization step im Mma for the 6D minimum
Figure 1 download
96. A. Carreras, L. Fuligni, P. Alemany, M. Llunell, J. M. Bofill, W.Quapp:
PCCP 21, 2019, 11395 citation [1]
"Conformational Analysis of Enantiomerization Coupled to Internal Rotation in
Triptycyl-n-helicenes"
Preprint : download
Preprint of the Suppl.Material : download
97. W.Quapp, J. M. Bofill: Euro. Phys. J. B 92,
2019, 193 (21 pp), citations [12]
"Sliding Paths for Series of Frenkel-Kontorova Models -- A Contribution
to the Concept of 1D-superlubricity"
Abstract of the paper: read
|
Preprint : download
zipped Supplementary Material : download
See the jounal homepage: link
98. J.M. Bofill, J. Ribas-Arino, R. Valero, G. Albareda, I.de P.R. Moreira,
W.Quapp:
J. Chem. Theory Computat. 15, iss.10, 2019, 5426-5439,
citations [5]
"Interplay between the Gentlest Ascent Dynamics Method and Conjugate
Directions to locate Transition States"
Abstract of the paper: read
|
Preprint :
download
Supplementary Material :
download
See the jounal homepage: link
2020
99. J.M. Bofill, W.Quapp: Mol. Phys., 118, iss.12, e1667035
(14 pages), 2020, citations [9]
"Calculus of Variations as a Basic Tool for Modeling of Reaction Paths
and Localization of Stationary Points on Potential Energy Surfaces"
Abstract of the paper:
read
|
Preprint :
download .
See the jounal homepage: link
100. W.Quapp, J.M. Bofill: J. Computat. Theor. Chem. 16, 2020, 811-815,
citation [3]
Comment on "Exploring Potential Energy Surface with External Forces"
Preprint :
download
|
See the jounal homepage:
link
101. W.Quapp, J.M. Bofill: J.Computat.Chem. 41, 2020, 629-634,
citations [10]
"Some Mathematical Reasoning on the Artificial Force Induced Reaction Method"
Preprint :
download
|
See the jounal homepage: link
102. J.M.Bofill, 'Angel S.Sanz, Guillermo Albareda, Ib'erio de P.R.Moreira,
W.Quapp: Physical Review Research 2, iss.3, 2020, 033492, (pp.13)
citations [7]
"Quantum Zermelo problem for general energy resource bounds"
Preprint :
download
arXiv homepage: link
See the jounal homepage:
link
|
103. W.Quapp, J.Y. Lin, J.M. Bofill: Eur. Phys. J. B 93, 2020,
227, citations [5]
"The movement of a one-dimensional Wigner solid explained
by a modified Frenkel-Kontorova model"
Preprint :
download
See the jounal homepage:
link
and a ShareIt copy
link
|
2021
104. J.M. Bofill, R. Valero, J. Ribas-Arino, W.Quapp,
Journal of Chemical Theory and Computation, 17, 2021, 996-1007,
citations [8]
"The Barnes Update Applied in the Gauss-Newton Method:
an Improved Algorithm to Locate Bond Breaking Points"
Preprint :
download
Suppl Info PDF format:
download
See the jounal homepage: link
|
105. W.Quapp, J.M. Bofill: Eur. Phys. J. B 94, 2021, 66,
citations [6]
"Description of Shapiro steps on the potential energy surface of a Frenkel-Kontorova
model, Part I: The chain in a variable box"
Preprint :
download
See the jounal homepage: link
|
106. W.Quapp, J.M. Bofill: Eur. Phys. J. B 94, 2021, 64,
citations [5]
"Description of Shapiro steps on the potential energy surface of a Frenkel-Kontorova
model, Part II: Free boundaries of the chain"
Preprint :
download
See the jounal homepage: link
|
107. W.Quapp, J.M.Bofill: Eur. Phys. J. B 94, 2021, 105
citations [3]
"Description of zero field steps on the potential energy surface
of a Frenkel-Kontorova model for annular Josephson junction arrays"
Preprint :
download
See the jounal homepage: link
|
2022
108. J.M.Bofill, W.Quapp, Guillem Albareda,
Ib'erio de P.R. Moreira, Jordi Ribas-Arino:
J. Chem. Theory Computat. 18, (2), 2022, 935-952
citations [11]
"A model for an Optimally Oriented External Electric Field to
Control the Chemical Reaction Path:
A Generalisation of the Newton Trajectory"
doi: : https://doi.org/10.1021/acs.jctc.1c00943
Preprint :
download
See the jounal homepage: link
|
109. W.Quapp, J.M.Bofill: J. Statistical Mechanics: 2022, 013204
citation [4]
"Comment on ``Out-of-equilibrium Frenkel-Kontorova model''
by A.Imparato, 2021, J.Stat.Mech. 013214"
Preprint :
download
|
See the jounal homepage:
link
Link to the arXiv-preprint of the commented paper
:
download
(The Reply of Mr. Imparato is not worth reading.)
110. W.Quapp, J.M.Bofill: Eur. Phys. J. B 95, 2022, 87
"A generalized Frenkel-Kontorova model for a propagating Austenite-Martensite
phase boundary - revisited numerically"
citation [1]
|
Paper : download
|
DOI https://doi.org/10.1140/epjb/s10051-022-00352-7
See the jounal homepage:
link
Movies to the paper can be studied by the programme ’gwenview’ under Linux.
They are made by the Mathematica program.
– Excitation of the chain left by a push: download
– Excitation more right by a pull: download
– Excitation at the centre by a push-pull: download
– Dynamical Langevin 16 meshes: download
– Dynamical Langevin 47 meshes: download
|
111. W.Quapp, J.M.Bofill: Electronics 11, (20) 2022, 3295,
citation [4]
"An analysis of some properties and of the use of the twist map
for the finite Frenkel-Kontorova model"
Reprint:
download
see the jounal homepage:
link
|
and here is the review of a member of the fraction of workers which
are commented in the paper:
link
111.a
The paper is additionally reproduced in the Special Issue Reprint
"Quantum and Optoelectronic Devices, Circuits and Systems"
It is freely accessible on the MDPI Books platform:
link
112. W.Quapp, J.M.Bofill: arXiv2210.070000 2022,
citation [1]
"LETTER: On putative incommensurate states of a finite Frenkel-Kontorova chain"
Preprint:
download
see arXiv homepage: link
|
The Letter was in a former version written as a Comment for Phys.Rev.A.
It was not accepted by the Journal using a biased review.
2023
113. J.M.Bofill, W. Quapp, Guillem Albareda, Ib'erio de P.R. Moreira,
Jordi Ribas-Arino, Marco Severi:
Theoret. Chem. Acc. 142, 2023, 22 citation [5]
''A Catastrophe Theory Based Model for Optimal Control of Chemical Reactions
by Means of Oriented Electric Fields''
Preprint:
download
see the jounal homepage:
link
|
114. W. Quapp, J.M. Bofill: J. Phys. Chem. C, 127, 17,
(2023)
''Comment on "Anisotropy of Shear-Induced Mechanochemical Reaction Rates of
Surface Adsorbates; Implications for Theoretical Models``,
by
R.Rana, G.D.Kenmoe, F.Sidoroff, R.Bavisotto, N.Hopper, and W.T.Tyso, in
The Journal of Physical Chemistry C, 2022, 126, 11585-11593"
Preprint:
download
|
see the jounal homepage:
link
115. W. Quapp, J.M. Bofill: Leibniz Online, No.49 (2023) 1-19
"Das Frenkel-Kontorova Modell -- Eine unendliche Geschichte --"
Heft:
link
Paper:
link
Preprint:
download
|
115. b) W. Quapp, J.M. Bofill: english translation of this paper
"The Frenkel-Kontorova Model -- A never ending Tale --
Preprint:
download
|
116. W.Quapp: Canadian J. Chem. 101 No.8, 5 June (2023)
"A Note on the Use of Rhombus Silicate Networks and Rhombus Oxide
Networks"
Preprint:
download
see the jounal homepage:
link
and: link
|
or see e-First at https://doi.org/10.1139/cjc-2022-0300
By the way, this tiny comment did need more than a half year from
submission to publication. Thus, I cannot recommend this Journal,
at least not for Comments. They did all to delay the publication.
117. J.M. Bofill, Marco Severi, Wolfgang Quapp, Jordi Ribas-Arino,
Iberio de P. R. Moreira, Guillermo Albareda: J. Chem. Phys. 149, iss. 11 (2023)
114112 citation [3]
Optimal Control Catastrophe Model for Annihilating Chemical Barriers in
Polarizable Molecules using Oriented External Electrostatic Fields
Preprint: download
|
118. Marco Severi, Josep Maria Bofill, Wolfgang Quapp,
Jordi Ribas-Arino, Guillermo Albareda, Iberio de P. R. Moreira,
Sept. 7 (2023) 1-29 citation [2]
Program: MANULS - Make chemicAl reactioNs spontaneoUs via optimaL fieldS,
Documentation and User Guide
Repository at https://github.com/MSeveri96/MANULS
|
xx. Wolfgang Quapp, J.M.Bofill: Bei Phys. Rev. Research
abgelehnt (2023):
Comment: Catch-slip bonding, Pathway switching, and Singularities
[Phys. Rev. Research 5, 023161 (2023)], paper by Barkan und Bruinsma.
Preprint: download
|
--- Der Comment wurde abgelehnt. Zuerst verzögerte der Editor die Begutachtung
durch einen faulen Trick um ein Vierteljahr. Dann 'durften' die kritisierten
Autoren begutachten; sie waren der Meinung, alles richtig gemacht zu haben.
Der arrogante Editor lehnte daraufhin den Comment zum ersten mal ab.
Der Einspruch, dass die kritisierten Autoren eventuell voreingenommen sein
könnten, führte zu zwei regulären Reviews, von denen eines wieder klar dem
kritisierten Paper den Vorrang gab. Daraufhin gab es die zweite Ablehnung.
Nun starteten wir einen offiziellen Widerspruch bei PRR, der aber dann
endgültig abgelehnt wurde (3.Ablehnung!).
In Summe: 1 Editor, 3 Gutachter und 2 kritisierte Autoren, wahrscheinlich alle
6 Physiker, ignorieren schwere mathematische Fehler in einer Arbeit.
By the way, das ist ein zweiter Kommentar von uns, der bei PR schnöde, mit
einer sehr skurrilen Begründung, abgelehnt wurde.
Wo ist die wissenschaftliche Ethik hinverschwunden?
PR hat mal damit geworben, das hier A.Einstein veröffentlicht hat.
Den vergleichsweise kurzen Kommentar haben wir daraufhin erweitert zu einem
vollen (und am Ende ziemlich langen) Paper zu Catch Bonds.
Vergleiche Punkte xxx, 120 und 121. hiernach.
xxx. Wolfgang Quapp, J.M.Bofill: Foundations (2023) zurückgezogen / withdrawn
Altering Selectivity in the Tug-of-War Mechanism by Mechanochemistry -
with an Explanation of Catch Bond Behavior
--- Die Arbeit wurde bei 'Foundations' von MDPI eingereicht. Dort sind offenbar
4 Reviews notwendig. Drei waren (in angemessener Zeit) positiv, aber der
4.Reviewer (sehr wahrscheinlich ein B von [B und B]) war extrem bösartig,
und er suchte den Editionsprozess extrem zu verzögern.
Wir hofften, dass die Editoren dies selbst erkennen würden.
Das war aber nicht der Fall. Wir zogen darauf hin die Arbeit zurück,
vor einer zu erwartenden Ablehnung in ferner Zukunft.
(Vergleiche unten, No.120, wo das Paper dann noch verbessert erscheinen
konnte, und auch No.(121.))
2024
119. Josep Maria Bofill, Marco Severi, Wolfgang Quapp, Jordi Ribas-Arino,
Iberio de P. R. Moreira, Guillermo Albareda:
Chemistry - A European Journal, 2024, e202400173 (1 of 7)
citations [1]
"Optimal oriented external electric fields to trigger a barrierless oxaphosphetane
ring opening step of the Wittig reaction"
Preprint: download
120. W. Quapp, J.M.Bofill: J. Phys. Chem. B 128, 17, 4097-4110, (2024)
citations [3]
"Theory and examples of catch bonds"
Preprint: download
see the jounal homepage:.
link
120. b)
Some parts of the Mathematica calculations for the paper are here:
download
as well as see the Wolframs Mma-page:
download
and the same as pdf file:
download
(121.a) W. Quapp, J.M.Bofill: Proc. Nat. Acad. Sci.: rejected (2024)
"How to define Newton trajectories for mechano-chemistry"
Comment to a paper by Barkan und Bruinsma in PNAS 121, e2315866121 (2024).
Preprint: download
The reasoning is: ".. unfortunately, our Editorial Board has determined that
it does not contribute substantially to the discussion of the original article
and therefore has declined to accept it for publication."
Note: the reviewers do not discuss deep errors of the paper.
They only reject weak side-remarks of the comment.
(A usual practice in questionable reviews.)
The journal PNAS seems not to be interested in scientific truth;
probably only the money for a page charge is it what counts.
(They demanded a page charge for the comment indeed
which we where not willing to pay.)
And they 'needed' 138 days for the rejection of this one-page comment.
In this time they demanded many crazy formal changes;
is it the usual psycho-terror for a comment?
-------------------------------------------
121.b)
For the friends of B and B, and for their mild reviewers,
here we give additionally a long version of the comment which was too long
for the letter-version of PNAS comments. It contains some more errors of
the commented paper:
Preprint: download
You can also find the comment as a 'Contradictory Result',
on the preprint server BioRxiv:
download
See the homepage of BioRxiv: link
Find the QR code: link
121. c) Additionally, find the comment on the online journal Qeios:
link
122. Wolfgang Quapp and J.M.Bofill: Scientia, online Journal August 2024
''Shaping Reactions: The Exciting World of Mechanochemistry and Molecular
Interactions''
Doi: https://doi.org/10.33548/SCIENTIA1073
123. W. Quapp, J.M.Bofill: JCP rejected (2024)
Comment on "Exploring potential energy surfaces to reach saddle points
above convex regions" in [J. Chem. Phys. 160, 232501 (2024)]
Preprint: download
Wieder ein Kommentar zurückgewiesen: Es wird die Norm, dass Journale einen
Kommentar verhindern.
(Wie in der Politik, die Wahrheit ist nicht mehr interessant.)
Diesmal ging es so: Der Editor hat zwei Reviewer
beauftragt, die keine Ahnung von der Theorie der Newtontrajektorien hatten.
Man erkannte das an ihren Fragen und Forderungen für das erste 2-Seiten-Paper.
Im 1.Antwortbrief haben wir alle diese Fragen ausführlich besprochen, aber
da inhaltlich alles altbekanntes Zeug war, nicht viel im Kommentar geändert.
Dies passte aber dem Editor nicht, der alle Fragen der Reviewer im Kommentar
beantwortet haben wollte. So ist, uber eine Zwischenstufe, vorliegender
Artikel entstanden. Dieser war aber einem der Reviewer, und einem
weiteren 'Schiedsrichter' nun zu lang. Einen Übersichtsartikel wollten sie
auch nicht haben, sagen sie ... Auf die Idee, den Anfangskommentar zu
verwenden, kam Niemand.
Aber immerhin, 4 hochqualifizierte Scientists (the best and brightest)
haben sich nun näher mit
den Newtontrajektorien beschäftigt. Eventuell hilft es dieser Theorie.
You can find a shortened version of the comment on the preprint server chemRxiv:
link
Reprint: download
124. Wolfgang Quapp, J.M.Bofill: J. Math. Chem. zz , No x (2024) 14pp
"Mechanochemistry of degree two"
Preprint: download
Paper:
download
See the jounal homepage:
link
XX. R. Wilhelm, W.Quapp: Mathematische Semesterberichte
eingereicht , No x (2024) y-y
"Eine Abwandlung der Heronschen Formel"
Preprint : download
quapp ... math.uni-leipzig.de
(E-Mail)
Statistics:
WQ's papers were cited approximately
times, per 19.11.2024
|
The 5 most cited papers which have more than 100 citations:
Quapp and Heidrich: Theoret.Chim.Acta 66 (1984) 245-260
Quapp: Theoret.Chim.Acta 75 (1989) 447-460
Quapp, Hirsch, Imig and Heidrich: J.Comput.Chem. 19 (1998) 1087-1100
Quapp, Hirsch, Heidrich: Theor.Chem.Acc. 100 (1998) 285-299
Maki, Mellau, Klee, Winnewisser, Quapp: J.Molec.Spectrosc. 202 (2000) 67-82
|
Und das Buch (Lecture Notes in Chemistry 56):
D.Heidrich, W.Kliesch, W.Quapp
"Properties of Chemical Interesting Potential Energy Surfaces" (1991)
The h-index of WQ is 33
(it means 33 works have recieved at least 33 citations).
The h-index theory delivers 0.54*Sqrt[Citates]=
( Under a stable body-mass index of 22.99 )
IMPORTANT: The manuscripts available on our site are provided for your
personal use only and may not be retransmitted or redistributed without
written permissions from the paper's publisher and author. You may not
upload any of this site's material to any public server, on-line service,
network, or bulletin board without prior written permission from the
publisher and author. You may not make copies for any commercial purpose.
Berichte
1. W.Quapp: 1980 "Numerische Spektrenentfaltung"
2. W.Quapp: 1981/1983 "REDUCE-Programme für Berechnungen von Koeffizienten in der
Spektralen Geometrie von Tensorfeldern und Differentialformen."
3. V.Barche, W.Quapp: Mai 1982 "Optimierung der Rohkohleverteilung der Tagebaue des BKK Borna"
4. V.Barche, W.Quapp: (1983) "Abschlussbericht Programmpaket OPTIVE (Borna)"
5. V.Barche, W.Quapp: 1984: "Nutzung eines Optimierungsmodells für
Baureparaturzyklen" (Für Bauakademie)
6. W.Quapp: 1986 "Möglichkeit der selektiven Anregung chemischer Reaktionen mit IR-Lasern
bei HS"
(Für Chemieanlagenbau Leipzig/Grimma, CLG)
7. W.Quapp: 1986 "Das Mountain-Pass-Theorem und seine Anwendung zum numerischen Bestimmen
von Sattelpunkten"
8. W.Quapp, A.Neustadt: 1986 "Metriktensoren bei Verwendung krummliniger Koordinaten für
Molekülberechnungen"
9. K.Voigt, W.Quapp: 1986 Programmpaket EUKLID zur Umrechnung innerer Molekülkoordinaten
in kartesische Koordinaten"
10. 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: Tagungsband 9.T.Chem.Reaktionskinetik, Leipzig März 1989, 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, Dobris, 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
v_1, v_2, v_3 and v_2 + v_3 Band System of HC^15NO"
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 v_3 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 -
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, II.Coll. über Hochauflösende Moleküspectroskopie, Grossbothen, 22.-25.Mai 1996,
"CN mode von HCN: Vergleichende Analyse von sieben Isotopomeren"
31. 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"
32. 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"
33. 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"
34. W.Quapp: 32.Symposium für Theoretische Chemie, Seggau, 23.-26.9.1996, B 45 "Neue Entwicklungen bei der Berechnung von Reaktionswegen auf Potentialflächen"
35. 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^13C^15N"
36. 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"
37. 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 D^13C^14N"
38. 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"
39. 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"
40. 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"
41. 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
42. 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"
43. W.Quapp, M. Hirsch, D.Heidrich: Bunsentagung, Würzburg, 1.-3.Juni 2000,
"Following the Streambed Reaction on Potential Energy Surfaces: A New Robust Method"
44. 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"
45. 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 HCN, HCN, and HCN"
46. 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"
47. 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"
48. W.Quapp: Energy Landscapes Workshop - Chemnitz, 24.-25. November 2000
"Potential energy surface analysis: mathematical foundations and algorithms for small molecules"
(Eingeladener Vortrag)
49. W.Quapp: 100. Bunsentagung Stuttgart 24.-26. Mai 2001
"The Set of Valley-Ridge-Inflection Points of the Potential Energy
Surface of HCO"
50. 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)
51. 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
HCN by Hot Gas Emission Spectroscopy"
52. 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 HCO"
53. 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
S Surface of
HCO
and the T Surface of Acetylene
using Multireference Configuration Interaction Methods
in Combination with Reduced Gradient Following
54. 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 HCO"
55. 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 : download
|
56. 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"
57. 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 : download
|
2005
58.W.Quapp:
Symposium on Theoretical Chemistry, Innsbruck, September 2005, P101
"A growing string method for the reaction pathway
defined by a Newton trajectory"
Poster : download
|
59. M.Hirsch, W.Quapp:
Symposium on Theoretical Chemistry, Innsbruck, September 2005, P102
"Reaction Channels of the Potential Energy Surface:
Application of Newton Trajectories"
Poster : download
|
60. 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 : download
|
2009
61. 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 : download
|
2012
62. J.M.Bofill, W.Quapp, M.Caballero:
244th ACS National Meeting, Philadelphia, August 19-23, 2012
"Bases and Features of the PES and Reaction Path Models, their Extensions,
and Beyond.
Talk slides : download
|
2014
63. J.M.Bofill, W.Quapp: 50th Symposium on Theoretical
Chemistry, STC 2014, Wien, September 2014, P35
"Locating Saddle Points of any Index by the Generalized Gentlest Ascent
Dynamics"
Poster (small in DinA4): download
|
64. J.M.Bofill, W.Quapp:
2nd EUMETRISPEC Workshop, Braunschweig, Oktober 2014, P22
"Locating Saddle Points of any Index by the Generalized Gentlest Ascent
Dynamics"
Abstract : download
|
2015
65. Josep Maria Bofill, Wolfgang Quapp, Ib'erio de P.R. Moreira:
ICIQ-FIFC Spain-Japan Joint Symposium on Theoretical and
Computational Chemistry for Complex Systems,
November 25-27, 2015, Tarragona, Spain
"Exploring Potential Energy Surfaces of Complex Molecular Systems using
Zermelo’s Navigation Variational Model"
Poster DinA4 : download
|
2016
66. Wolfgang Quapp, Josep Maria Bofill:
Bridging-Time Scale Techniques and their Applications in Atomistic Computational
Science, September 12-15, 2016, Dresden, Germany
"The Use of Newton Trajectories in MechanoChemistry and Catalysis"
Talk : download
See the conference homepage:
link
|
67. Josep Maria Bofill, Wolfgang Quapp:
Bridging-Time Scale Techniques and their Applications in
Atomistic Computational
Science, September 12-15, 2016, Dresden, Germany
"The Variatonal Nature of some Reacton Path Models"
Talk : download
See the conference homepage:
link
|
2017
68. Wolfgang Quapp, Josep Maria Bofill, Jordi Ribas-Arino:
11. WATOC, August 27 - September 1, 2017, Munich, Germany
Contributed Talk C4
"Patterns of Moving Saddle Points in Catalysis and Mechanochemistry"
Talk : download
Abstract : download
See the conference homepage: link
|
69. Josep Maria Bofill, Jordi Ribas-Arino, Sergio Pablo Garcia, Wolfgang Quapp:
11. WATOC, August 27 - September 1, 2017, Munich, Germany
Poster 1-218
"AN ALGORITHM TO LOCATE OPTIMAL BOND BREAKING POINTS ON POTENTIAL ENERGY
SURFACES FOR MECHANOCHEMICAL REACTIONS"
Poster : download
Abstract : download
See the conference homepage: link
|
2018
70. J.M. Bofill, G. Albareda, I. de P.R. Moreira, W.Quapp:
Poster on the
11th Congress on Electronic Structure, Principles and Applications
(ESPA-2018 ) Toledo, Spain, 17-19 July 2018
"Gentlest Ascent Dynamics combined with the Shrinking Dimer Method and
Newtonian Dynamics: an efficient way to explore Potential Energy Surface"
PUBLICATION: Book of Abstract of the Congress: P064, pg. 13
Poster : download
|
71. J. Ribas-Arino, W.Quapp, J.M. Bofill:
Poster on the
11th Congress on Electronic Structure, Principles and Applications
(ESPA-2018 ) Toledo, Spain, 17-19 July 2018
"Location of Optimal Bond Breaking Points on Potential Energy Surfaces"
PUBLICATION: Book of Abstract of the Congress: P080, pg. 13
Poster : download
|
72. W.Quapp, J. Ribas-Arino, J.M. Bofill:
Contributed Talk C17 on the
54th Symposium on Theoretical Chemistry, Halle (Saale) 17.-20.9.2018
PUBLICATION: Book of Abstracts of the Congress: C17, p.85
Talk : download
Abstract : download
See the conference homepage: link
|
2019
73. W.Quapp, J.M. Bofill:
Poster P-191 on the
9th Molecular Quantum Mechanics, Heidelberg July 2019
"The Frenkel-Kontorova Chain"
Book of Abstracts of the Congress P-191
Poster : download
Abstract: download
See the conference homepage: link
|
74. J.M. Bofill, J. Ribas-Arino, R. Valero, G. Albareda, I. de P.R. Moreira,
W.Quapp:
Poster P-027 on the
9th Molecular Quantum Mechanics, Heidelberg July 2019
"The Gentlest Ascent Dynamics Method with Conjugated Directions:
A new and efficient Algorithm to locate Transition States"
PUBLICATION: Book of Abstract of the Congress: P-027.
Poster : download
|
2022
75. J.M. Bofill, W.Quapp, G. Albareda, I. de P.R. Moreira, J. Ribas-Arino:
Talk OC7 on the
12th Congress on Electronic Structure Principles and Application, Vigo,
Jun3 2022
"Controlling Chemical Reactivity with Optimally Oriented Electric Fields:
A Generalization of the Newton Trajectory Method"
PUBLICATION: Book of Abstract of the Congress: p.37.
See: download
|
2023
76. W.Quapp, R.Schimming, J.M. Bofill:
Vortrag
"Das Frenkel-Kontorova Modell -- Eine unendliche Geschichte --"
Klassensitzung der Leibniz Societät zu Berlin am 9.2.2023
See: download
|
Preprint for an online-version:
download
English translation of this paper
"The Frenkel-Kontorova Model -- A never ending Tale --
|
Preprint:
download
|
Promotion von W.Quapp
"Zum singulären Anfangswertproblem der EULER-POISSON-DARBOUX-Gleichung:
Vollstetigkeit von Lösungsoperatoren und andere Eigenschaften"
Leipzig, 1982.
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 PDF Format: download
3. W.Quapp: Die Naturwissenschaften 77(1990)92,
"Rezension zu 'Mathematical Frontiers in Computational Chemical Physics' "
Rezension im 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
10. W.Quapp: Enttäuschendes Ergebnis einer
Schrittmacherbehandlung, in: Herz Heute 4/2017, S.38-40 (Herausgeber
Deutsche Herzstiftung) -in deutsch-
Beitrag:
download
Schwindel und Ohnmachten waren die Folge eines Herzschrittmachers, der nicht
richtig eingestellt war. Die Lösung lag im Rüttel-Sensor.
Kommentar von Prof.Dr.med. Andreas Schuchert, Friedrich-Ebert-Krankenhaus
Neumünster
Schlagwörter: Herzschrittmacher, Betriebsweise DDD-R,
Rüttelsensor (wahre Funktion), Frequenzanpassung (Euphemismus)
Nachspiel:
Die falsche Einstellung des Herzschrittmachers habe ich als Kunstfehler
eingeklagt. Es zog sich sehr lange hin: Die Gegenseite behauptete alles
richtig gemacht zu haben, unterstellte mir sogar eine nicht vorhandene
Erkrankung, und ein sogenannter Gutachter bestätigte es.
Die Gerichte glauben dem Gutachter.
Hier meine Zusammenstellung vom Mai 2020.
Für alle Sportler mit Herzschrittmacher:
download
11. W.Quapps Sportliche Karriere, in: Leipziger Laufoldies 2 -
Erfahrungen beim Altern und Ursachen des Leistungsknicks
Dietmar Knies, Georg Neumann (Eds.), Leipzig, 2021, S.58-59
Preprint pdf-file: download
12. Wolfgang Quapp and J.M.Bofill: Scientia, online Journal August 2024
''Shaping Reactions: The Exciting World of Mechanochemistry and Molecular
Interactions''
Doi: https://doi.org/10.33548/SCIENTIA1073
Reprint: download
web-page:
link
Gutachter - Tätigkeit -- Refereeing duties
WQ was invited for doing referee reports for the journals:
Accounts of Chemical Research
ACS Omega
Acta Bio-Materialia
Academia Biology
Academia Nano: Science, Materials, Technology
Advances in Applied Clifford Algebras
Algorithms
Applied Chemistry
Applied Sciences
Arabian Journal of Chemistry
Axioms
Chaos
ChemComm
Chemical Physics
Chemical Physics Letters
Communications in Nonlinear Science and Numerical Simulation
Computation
Computers and Mathematics with Applications
Crystals
Electronics
Energies
Entropy ( ≥ 5 )
Foundations of Physics
Fractal and Fractional
Games
IEEE Access
IEEE Control Systems Society Conference
IEEE Transactions on Industrial Electronics
Int. Conf. Phys., Math., Statistics
Int. Conf. Opt. Comm. Opt. Inf. Proc. (OCOIP 2023)
International Journal of Biological Macromolecules
International Journal of Modern Physics B
International Journal of Quantum Chemistry
International Journal of Theoretical Chemistry
Inventions
Journal of the American Chemical Society
Journal of Applied Physics
Journal of Chemical Physics, ( ≥ 10 ),
(see an announcement of the Journal concerning the top-reviewers in 2015:
download )
Journal of Chemical Theory and Computation
Journal of Cluster Science
Journal of Computational Chemistry (≥ 10 )
Journal of Computational Physics
Journal of Mathematical Chemistry (≥ 5 )
Journal of Molecular Modeling
Journal of Organic Chemistry
Journal of Physical Chemistry ( ≥ 5 )
Journal of Physical Chemistry Letters
Journal of Physics A
Journal of Zhejiang University, Science A
Letters in Organic Chemistry
Lubricants
Materials
Mathematics ( ≥ 5 )
Metals
Molecular Physics
Molecules ( ≥ 5 )
Nanomaterials
Nonlinearity
Photonics
Physica A: Statistical Mechanics and its Applications ( ≥ 5 )
Physica D: Nonlinear Phenomena
Physical Chemistry Chemical Physics ( ≥ 5 )
Polymers
Quantum Reports
Qeios
Scientific Reports
Sensors
SIAM Journal on Numerical Analysis
SIAM Journal on Optimization
SIAM Journal on Scientific Calculation
Structural Chemistry
Symmetry ( ≥ 5 )
Theoretical Chemical Accounts
Vibration
Statistics: WQ was ask for a report ≥
times
W Q 19.11.2024
This site is under 
permanent construction 
| | | | | | | | | | | | | | | | | | | | | | | | | | | | | | 
Buch: D.Heidrich, W.Kliesch, W.Quapp
3. W.Quapp, D.Heidrich:
Theoret.Chim.Acta 66, (1984) 245-260,
citations [162]