Software news and update PyFrag - Streamlining your reaction path analysis

W.-J. van Zeist; C. Fonseca Guerra; F.M. Bickelhaupt

doi:10.1002/jcc.20786

Software news and update PyFrag - Streamlining your reaction path analysis

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

The PyFrag program (released as PyFrag2007.01) is a "wrap-around" for the Amsterdam Density Functional (ADF) package and facilitates the extension of the fragment analysis method implemented in ADF along an entire potential energy surface. The purpose is to make analyses of reaction paths and other (in principle also multidimensional) potential energy surfaces more transparent and user-friendly. PyFrag also automates the analysis of reaction paths in terms of the extended activation strain model of chemical reactivity. © 2007 Wiley Periodicals, Inc.

Original language	English
Pages (from-to)	312-315
Journal	Journal of Computational Chemistry
Volume	29
Issue number	2
DOIs	https://doi.org/10.1002/jcc.20786
Publication status	Published - 2008

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Access to Document

10.1002/jcc.20786

Persistent URL (handle)

Persistent link

Cite this

@article{b29454e749874a32bbf79a8e706f2178,

title = "Software news and update PyFrag - Streamlining your reaction path analysis",

abstract = "The PyFrag program (released as PyFrag2007.01) is a {"}wrap-around{"} for the Amsterdam Density Functional (ADF) package and facilitates the extension of the fragment analysis method implemented in ADF along an entire potential energy surface. The purpose is to make analyses of reaction paths and other (in principle also multidimensional) potential energy surfaces more transparent and user-friendly. PyFrag also automates the analysis of reaction paths in terms of the extended activation strain model of chemical reactivity. {\textcopyright} 2007 Wiley Periodicals, Inc.",

author = "\{van Zeist\}, W.-J. and \{Fonseca Guerra\}, C. and F.M. Bickelhaupt",

year = "2008",

doi = "10.1002/jcc.20786",

language = "English",

volume = "29",

pages = "312--315",

journal = "Journal of Computational Chemistry",

issn = "0192-8651",

publisher = "John Wiley \& Sons Inc.",

number = "2",

}

TY - JOUR

T1 - Software news and update PyFrag - Streamlining your reaction path analysis

AU - van Zeist, W.-J.

AU - Fonseca Guerra, C.

AU - Bickelhaupt, F.M.

PY - 2008

Y1 - 2008

N2 - The PyFrag program (released as PyFrag2007.01) is a "wrap-around" for the Amsterdam Density Functional (ADF) package and facilitates the extension of the fragment analysis method implemented in ADF along an entire potential energy surface. The purpose is to make analyses of reaction paths and other (in principle also multidimensional) potential energy surfaces more transparent and user-friendly. PyFrag also automates the analysis of reaction paths in terms of the extended activation strain model of chemical reactivity. © 2007 Wiley Periodicals, Inc.

AB - The PyFrag program (released as PyFrag2007.01) is a "wrap-around" for the Amsterdam Density Functional (ADF) package and facilitates the extension of the fragment analysis method implemented in ADF along an entire potential energy surface. The purpose is to make analyses of reaction paths and other (in principle also multidimensional) potential energy surfaces more transparent and user-friendly. PyFrag also automates the analysis of reaction paths in terms of the extended activation strain model of chemical reactivity. © 2007 Wiley Periodicals, Inc.

U2 - 10.1002/jcc.20786

DO - 10.1002/jcc.20786

M3 - Article

SN - 0192-8651

VL - 29

SP - 312

EP - 315

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 2

ER -

Software news and update PyFrag - Streamlining your reaction path analysis

Abstract

UN SDGs

Access to Document

Persistent URL (handle)

Fingerprint

Cite this