A Dynamics Investigation of the C + CH+ → C2+ + H Reaction on an ab Initio Bond-Order-Like Potential-Reference-Cited by-同舟云学术

A Dynamics Investigation of the C + CH+ → C2+ + H Reaction on an ab Initio Bond-Order-Like Potential

Published:2016-04-22 Issue:27 Volume:120 Page:5125-5135
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Pacifici Leonardo,Pastore Mariachiara¹,Garcia Ernesto²,Laganà Antonio,Rampino Sergio

Affiliation:

1. CNRS, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lés-Nancy, France

2. Departamento de Química Física, Universidad del País Vasco (UPV/EHU), Paseo de la Universidad 7, 01006 Vitoria, Spain

Funder

Ministerio de Ciencia e Innovación

European Cooperation in Science and Technology

Fondazione Cassa di Risparmio di Perugia

Seventh Framework Programme

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b00564

Reference72 articles.

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2. COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

3. Rampino, S.Workflows and data models for atom diatom quantum reactive scattering calculations on the Grid. Ph.D. Thesis,Università degli Studi di Perugia, 2011.

4. A priori modeling of chemical reactions on computational grid platforms: Workflows and data models

5. GriF: A Grid framework for a Web Service approach to reactive scattering

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