Josep Maria Bofill, Wolfgang Quapp: search on Z-Library

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1

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

2

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

3

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

4

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

5

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

6

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

7

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

8

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

9

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

10

Level sets as progressing waves: an example for wake-free waves in every dimension

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

Journal of Mathematical Chemistry

Year:

2014

Language:

english

File:

PDF, 248 KB

english, 2014

11

THE RIGHT USE OF REFUSE.

Bofill, Josep Maria, Quapp, Wolfgang, Caballero, Marc

Journal:

Year:

1884

Language:

english

File:

PDF, 198 KB

english, 1884

12

Locating transition states on potential energy surfaces by the gentlest ascent dynamics

Bofill, Josep Maria, Quapp, Wolfgang, Caballero, Marc

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 3.92 MB

english, 2013

13

Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

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

Year:

2014

Language:

english

File:

PDF, 1.78 MB

english, 2014

14

The Variational Structure of Gradient Extremals

Bofill, Josep Maria, Quapp, Wolfgang, Caballero, Marc

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 2.07 MB

english, 2012

15

A Relation Between the Eikonal Equation Associated to a Potential Energy Surface and a Hyperbolic Wave Equation

Bofill, Josep Maria, Quapp, Wolfgang, Caballero, Marc

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 470 KB

english, 2012

16

Some remarks on the model of the extended gentlest ascent dynamics

Bofill, Josep Maria, Quapp, Wolfgang, Bernuz, Efrem

Journal:

Journal of Mathematical Chemistry

Year:

2015

Language:

english

File:

PDF, 3.54 MB

english, 2015

17

Variational nature, integration, and properties of Newton reaction path

Bofill, Josep Maria, Quapp, Wolfgang

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 648 KB

english, 2011

18

The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path

Bofill, Josep Maria, Quapp, Wolfgang

Journal:

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

Year:

2016

Language:

english

File:

PDF, 2.77 MB

english, 2016

19

Comment on ``Reaction Coordinates and Pathways of Mechanochemical Transformations''

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 976 KB

english, 2016

20

Embedding of the saddle point of index two on the PES of the ring opening of cyclobutene

Quapp, Wolfgang, Maria Bofill, Josep

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 1.07 MB

english, 2015

21

Reaction rates in a theory of mechanochemical pathways

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 1.62 MB

english, 2016

22

Mechanochemistry on the Müller-Brown surface by Newton trajectories

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

International Journal of Quantum Chemistry

Year:

2017

Language:

english

File:

PDF, 2.02 MB

english, 2017

23

Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics

Albareda, Guillem, Bofill, Josep Maria, Moreira, Ibério de P. R., Quapp, Wolfgang, Rubio-Martínez, Jaime

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 3.02 MB

english, 2018

24

Toward a theory of mechanochemistry: Simple models from the very beginnings

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

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 6.81 MB

english, 2018

25

A model for a driven Frenkel–Kontorova chain

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2019

Language:

english

File:

PDF, 7.84 MB

english, 2019

26

Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states

Bofill, Josep Maria, Ribas-Arino, Jordi, Valero, Rosendo, Albareda, Guillermo, Moreira, Ibério de P.R., Quapp, Wolfgang

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 2.32 MB

english, 2019

27

Sliding paths for series of Frenkel-Kontorova models – a contribution to the concept of 1D-superlubricity

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2019

Language:

english

File:

PDF, 12.49 MB

english, 2019

28

Comment on "Exploring Potential Energy Surface with External Forces"

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 1.56 MB

english, 2019

29

Comment on "Exploring Potential Energy Surface with External Forces"

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

Journal of Chemical Theory and Computation

Year:

2019

File:

PDF, 1.56 MB

2019

30

Some Mathematical Reasoning on the Artificial Force Induced Reaction Method

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

Journal of Computational Chemistry

Year:

2019

Language:

english

File:

PDF, 1.60 MB

english, 2019

31

Some Mathematical Reasoning on the Artificial Force Induced Reaction Method

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

Journal of Computational Chemistry

Year:

2019

File:

PDF, 1.60 MB

2019

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