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1

Analysis of the concept of minimum energy path on the potential energy surface of chemically reacting systems

Wolfgang Quapp, Dietmar Heidrich

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1984

Language:

english

File:

PDF, 823 KB

english, 1984

2

Searching for saddle points of potential energy surfaces by following a reduced gradient

Quapp, Wolfgang, Hirsch, Michael, Imig, Olaf, Heidrich, Dietmar

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 468 KB

english, 1998

3

Following the streambed reaction on potential-energy surfaces: a new robust method

Wolfgang Quapp, Michael Hirsch, Dietmar Heidrich

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 287 KB

english, 2000

4

Analysis of the Valley-Ridge inflection points through the partitioning technique of the Hessian eigenvalue equation

Josep Maria Bofill, Wolfgang Quapp

Journal:

Journal of Mathematical Chemistry

Year:

2013

Language:

english

File:

PDF, 554 KB

english, 2013

5

Practical valuation of long-term guarantees in inactive financial markets

Bierbaum, Jürgen, Bartel, Holger, Dennstedt, Nils, Dillmann, Tobias, Engel, Wolfgang, Keller, Marcus, Musialik, Karol, Pauls, Thorsten, Quapp, Norbert, Winter, Jens

Journal:

European Actuarial Journal

Year:

2014

Language:

english

File:

PDF, 959 KB

english, 2014

6

THE GROWING STRING METHOD FOR FLOWS OF NEWTON TRAJECTORIES BY A SECOND-ORDER METHOD

QUAPP, WOLFGANG

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 841 KB

english, 2009

7

A contribution to a theory of mechanochemical pathways by means of Newton trajectories

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2016

Language:

english

File:

PDF, 19.87 MB

english, 2016

8

Analysis of the Acting Forces in a Theory of Catalysis and Mechanochemistry

Quapp, Wolfgang, Bofill, Josep Maria, Ribas-Ariño, Jordi

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 17.75 MB

english, 2017

9

An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis

Bofill, Josep Maria, Ribas-Ariño, Jordi, García, Sergio Pablo, Quapp, Wolfgang

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 8.67 MB

english, 2017

10

Internal conrotation and disrotation in H2BCH2BH2 and diborylmethane 1,3 H exchange

Minyaev, Ruslan M., Quapp, Wolfgang, Subramanian, Govindan, Schleyer, Paul von R., Mo, Yirong

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 416 KB

english, 1997

11

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. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387–406]

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 181 KB

english, 2001

12

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

Michal Dallos, Hans Lischka, Elizete Ventura Do Monte, Michael Hirsch, Wolfgang Quapp

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 120 KB

english, 2002

13

Improved RGF method to find saddle points

Michael Hirsch, Wolfgang Quapp

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 190 KB

english, 2002

14

Reaction pathways and projection operators: Application to string methods

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 255 KB

english, 2004

15

Finding the transition state without initial guess: The growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 580 KB

english, 2007

16

Transition state theory with Tsallis statistics

Wolfgang Quapp, Alraune Zech

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 229 KB

english, 2010

17

A comment to the nudged elastic band method

Wolfgang Quapp, Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 271 KB

english, 2010

18

Reply to the comment by Sheppard and Henkelman on the nudged elastic band method

Wolfgang Quapp, Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 47 KB

english, 2011

19

The CN Mode of HCN: A Comparative Study of the Variation of the Transition Dipole and Herman–Wallis Constants for Seven Isotopomers and the Influence of Vibration–Rotation Interaction

Arthur Maki, Wolfgang Quapp, Stefan Klee, Georg Ch. Mellau, Sieghard Albert

Journal:

Journal of Molecular Spectroscopy

Year:

1995

Language:

english

File:

PDF, 321 KB

english, 1995

20

Infrared Transitions of H12C14N and H12C15N between 500 and 10 000 cm−1

Arthur Maki, Wolfgang Quapp, Stefan Klee, Georg Ch. Mellau, Sieghard Albert

Journal:

Journal of Molecular Spectroscopy

Year:

1996

Language:

english

File:

PDF, 521 KB

english, 1996

21

Intensity Measurements of Δl> 1 Transitions of Several Isotopomers of HCN

Arthur Maki, Wolfgang Quapp, Stefan Klee, Georg Ch. Mellau, Sieghard Albert

Journal:

Journal of Molecular Spectroscopy

Year:

1997

Language:

english

File:

PDF, 432 KB

english, 1997

22

Infrared Spectrum of15N13C13C15N near 2100 cm−1

Wolfgang Quapp, Arthur Maki, Stefan Klee, Georg Mellau

Journal:

Journal of Molecular Spectroscopy

Year:

1998

Language:

english

File:

PDF, 158 KB

english, 1998

23

Climbing the Bending Vibrational Ladder in D13C15N by Hot Gas Emission Spectroscopy

Wolfgang Quapp, Michael Hirsch, Georg C. Mellau, Stefan Klee, M. Winnewisser, Arthur Maki

Journal:

Journal of Molecular Spectroscopy

Year:

1999

Language:

english

File:

PDF, 867 KB

english, 1999

24

The Bending Vibrational Ladder of H13C15N by Hot Gas Emission Spectroscopy

Wolfgang Quapp, Vladlen Melnikov, Georg Ch. Mellau

Journal:

Journal of Molecular Spectroscopy

Year:

2002

Language:

english

File:

PDF, 163 KB

english, 2002

25

A gradient-only algorithm for tracing a reaction path uphill to the saddle of a potential energy surface

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 493 KB

english, 1996

26

The reaction pathway of a potential energy surface as curve with induced tangent

Michael Hirsch, Wolfgang Quapp

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 578 KB

english, 2004

27

How does a reaction path branching take place? A classification of bifurcation events

Journal:

Journal of Molecular Structure

Year:

2004

Language:

english

File:

PDF, 318 KB

english, 2004

28

Reaction channels of the potential energy surface: application of Newton trajectories

Michael Hirsch, Wolfgang Quapp

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 929 KB

english, 2004

29

Exploring the potential energy surface of the ethyl cation by new procedures

Wolfgang Quapp, Dietmar Heidrich

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 284 KB

english, 2002

30

Gradient extremals and valley floor bifurcations on potential energy surfaces

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1989

Language:

english

File:

PDF, 697 KB

english, 1989

31

Saddle points of index 2 on potential energy surfaces and their role in theoretical reactivity investigations

Dietmar Heidrich, Wolfgang Quapp

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1986

Language:

english

File:

PDF, 517 KB

english, 1986

32

What you thought you already knew about the bending motion of triatomic molecules

Wolfgang Quapp, Brenda P. Winnewisser

Journal:

Journal of Mathematical Chemistry

Year:

1993

Language:

english

File:

PDF, 1.80 MB

english, 1993

33

An analytical computation of Christoffel symbols for reaction coordinate and trajectory treatments under internal coordinates

Holger Dachsel, Wolfgang Quapp

Journal:

Journal of Mathematical Chemistry

Year:

1991

Language:

english

File:

PDF, 702 KB

english, 1991

34

An approach to reaction path branching using valley–ridge inflection points of potential-energy surfaces

Wolfgang Quapp, Michael Hirsch, Dietmar Heidrich

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2004

Language:

english

File:

PDF, 687 KB

english, 2004

35

Newton leaves on potential energy surfaces

Michael Hirsch, Wolfgang Quapp

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2005

Language:

english

File:

PDF, 711 KB

english, 2005

36

Chemical reaction paths and calculus of variations

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 343 KB

english, 2008

37

An empirical, variational method of approach to unsymmetric valley-ridge inflection points

Wolfgang Quapp, Benjamin Schmidt

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 906 KB

english, 2011

38

Exploration of cyclopropyl radical ring opening to allyl radical by Newton trajectories: importance of valley-ridge inflection points to understand the topography

Wolfgang Quapp, Josep Maria Bofill, Antoni Aguilar-Mogas

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 1.20 MB

english, 2011

39

Bifurcation of reaction pathways: the set of valley ridge inflection points of a simple three-dimensional potential energy surface

Wolfgang Quapp, Michael Hirsch, Dietmar Heidrich

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1998

Language:

english

File:

PDF, 1.16 MB

english, 1998

40

Test for non-linearity concerning linear calibrated chemical measurements

Lutz Brüggemann, Wolfgang Quapp, Rainer Wennrich

Journal:

Accreditation and Quality Assurance

Year:

2006

Language:

english

File:

PDF, 239 KB

english, 2006

41

Reaction Pathways and Convexity of the Potential Energy Surface: Application of Newton Trajectories

Michael Hirsch, Wolfgang Quapp

Journal:

Journal of Mathematical Chemistry

Year:

2004

Language:

english

File:

PDF, 1.20 MB

english, 2004

42

Newton Trajectories in the Curvilinear Metric of Internal Coordinates

Journal:

Journal of Mathematical Chemistry

Year:

2004

Language:

english

File:

PDF, 137 KB

english, 2004

43

Search for conical intersection points (CI) by Newton trajectories

Wolfgang Quapp, Josep Maria Bofill, Marc Caballero

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 791 KB

english, 2012

44

Topography of cyclopropyl radical ring opening to allyl radical on the CASSCF(3,3) surface: valley-ridge inflection points by Newton trajectories

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

Journal of Mathematical Chemistry

Year:

2012

Language:

english

File:

PDF, 983 KB

english, 2012

45

Finding the Transition State of Quasi-Barrierless Reactions by a Growing String Method for Newton Trajectories: Application to the Dissociation of Methylenecyclopropene and Cyclopropane †

Quapp, Wolfgang, Kraka, Elfi, Cremer, Dieter

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 289 KB

english, 2007

46

Search of manifolds of nonsymmetric Valley-Ridge inflection points on the potential energy surface of HCN

Benjamin Schmidt, Wolfgang Quapp

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2013

Language:

english

File:

PDF, 664 KB

english, 2013

47

REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS

QUAPP, WOLFGANG

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 1.48 MB

english, 2003

48

Comment on “Critical points and reaction paths characterization on a potential energy hypersurface” [J. Chem. Phys. 112, 4923 (2000)]

Quapp, Wolfgang

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 299 KB

english, 2001

49

The set of valley–ridge inflection points on the potential energy surface of water

Hirsch, Michael, Quapp, Wolfgang, Heidrich, Dietmar

Journal:

Physical Chemistry Chemical Physics

Year:

1999

Language:

english

File:

PDF, 385 KB

english, 1999

50

Unusual reaction paths of SN2 nucleophile substitution reactions CH4+H−→CH4+H− and CH4+F−→CH3F+H−: Quantum chemical calculations

Minyaev, Ruslan M., Quapp, Wolfgang, Schmidt, Benjamin, Getmanskii, Ilya V., Koval, Vitaliy V.

Journal:

Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.41 MB

english, 2013

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