Quapp W - Search Results

1

Controlling Chemical Reactivity with Optimally Oriented Electric Fields: A Generalization of the Newton Trajectory Method.

Bofill JM, Quapp W, Albareda G, Moreira IPR, Ribas-Ariño J. Bofill JM, et al. Among authors: quapp w. J Chem Theory Comput. 2022 Feb 8;18(2):935-952. doi: 10.1021/acs.jctc.1c00943. Epub 2022 Jan 19. J Chem Theory Comput. 2022. PMID: 35044173

2

A comment to the nudged elastic band method.

Quapp W, Bofill JM. Quapp W, et al. J Comput Chem. 2010 Oct;31(13):2526-31. doi: 10.1002/jcc.21540. J Comput Chem. 2010. PMID: 20652994

3

Variational nature, integration, and properties of Newton reaction path.

Bofill JM, Quapp W. Bofill JM, et al. Among authors: quapp w. J Chem Phys. 2011 Feb 21;134(7):074101. doi: 10.1063/1.3554214. J Chem Phys. 2011. PMID: 21341822

4

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

Bofill JM, Quapp W, Caballero M. Bofill JM, et al. Among authors: quapp w. J Chem Theory Comput. 2012 Dec 11;8(12):4856-62. doi: 10.1021/ct300654f. Epub 2012 Sep 4. J Chem Theory Comput. 2012. PMID: 26593180

5

The Variational Structure of Gradient Extremals.

Bofill JM, Quapp W, Caballero M. Bofill JM, et al. Among authors: quapp w. J Chem Theory Comput. 2012 Mar 13;8(3):927-35. doi: 10.1021/ct200805d. Epub 2012 Feb 16. J Chem Theory Comput. 2012. PMID: 26593355

6

Comment on "Reaction Coordinates and Pathways of Mechanochemical Transformations".

Quapp W, Bofill JM. Quapp W, et al. J Phys Chem B. 2016 Mar 10;120(9):2644-5. doi: 10.1021/acs.jpcb.5b12670. Epub 2016 Feb 16. J Phys Chem B. 2016. PMID: 26807669 No abstract available.

7

Reaction rates in a theory of mechanochemical pathways.

Quapp W, Bofill JM. Quapp W, et al. J Comput Chem. 2016 Oct 15;37(27):2467-78. doi: 10.1002/jcc.24470. Epub 2016 Aug 24. J Comput Chem. 2016. PMID: 27556915

8

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

Quapp W, Bofill JM, Ribas-Ariño J. Quapp W, et al. J Phys Chem A. 2017 Apr 13;121(14):2820-2838. doi: 10.1021/acs.jpca.7b00022. Epub 2017 Apr 3. J Phys Chem A. 2017. PMID: 28338327

9

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

Bofill JM, Ribas-Ariño J, García SP, Quapp W. Bofill JM, et al. Among authors: quapp w. J Chem Phys. 2017 Oct 21;147(15):152710. doi: 10.1063/1.4994925. J Chem Phys. 2017. PMID: 29055306 Free article.

10

Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes.

Carreras A , Fuligni L , Alemany P , Llunell M , Bofill JM , Quapp W . Carreras A , et al. Among authors: quapp w. Phys Chem Chem Phys. 2019 May 29;21(21):11395-11404. doi: 10.1039/c8cp07164k. Phys Chem Chem Phys. 2019. PMID: 31111125

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