Journalartikel

Jahr der Veröffentlichung: 2019

Seiten: 543-547

Zeitschrift: Journal of Computational Chemistry

Bandnummer: 40

Heftnummer: 2

ISSN: 0192-8651

DOI Link: https://doi.org/10.1002/jcc.25711

Verlag: Wiley

Abstract: 
Tunneling in experiments (TUNNEX) is a free open-source program with an easy-to-use graphical user interface to simplify the process of Wentzel-Kramers-Brillouin (WKB) computations. TUNNEX aims at experimental chemists with basic knowledge of computational chemistry, and it offers the computation of tunneling half-lives, visualization of data, and exporting of graphs. It also provides a helper tool for executing the zero-point vibrational energy correction along the path. The program also enables computing high-level single points along the intrinsic reaction path. TUNNEX is available at https://github.com/prs-group/TUNNEX. As the WKB approximation usually overestimates tunneling half-lives, it can be used to screen tunneling processes before proceeding with elaborate kinetic experiments or higher-level tunneling computations such as instanton theory and small curvature tunneling approaches. © 2018 Wiley Periodicals, Inc.

Harvard-Zitierstil: Quanz, H. and Schreiner, P. (2019) TUNNEX: An easy-to-use wentzel-kramers-brillouin (WKB) implementation to compute tunneling half-lives, Journal of Computational Chemistry, 40(2), pp. 543-547. https://doi.org/10.1002/jcc.25711

APA-Zitierstil: Quanz, H., & Schreiner, P. (2019). TUNNEX: An easy-to-use wentzel-kramers-brillouin (WKB) implementation to compute tunneling half-lives. Journal of Computational Chemistry. 40(2), 543-547. https://doi.org/10.1002/jcc.25711