From f6fb020f9d9ce585c15508d77c268246a5ef5885 Mon Sep 17 00:00:00 2001 From: Emil VATAI Date: Fri, 29 Nov 2024 08:12:57 +0900 Subject: [PATCH] Update CITATION.bib --- CITATION.bib | 18 ++++++++++++------ 1 file changed, 12 insertions(+), 6 deletions(-) diff --git a/CITATION.bib b/CITATION.bib index fb3dc09..9c2c1b6 100644 --- a/CITATION.bib +++ b/CITATION.bib @@ -1,8 +1,14 @@ -@software{radicalpy2022antill_vatai, +@article{antill2024radicalpy, + title = {{{RadicalPy}}: {{A Tool}} for {{Spin Dynamics Simulations}}}, + shorttitle = {{{RadicalPy}}}, author = {Antill, Lewis M. and Vatai, Emil}, - year = {2023} - month = {6}, - title = {{RadicalPy: a toolbox for radical pair spin dynamics}}, - url = {https://github.com/Spin-Chemistry-Labs/radicalpy}, - version = {0.5.9}, + year = {2024}, + month = oct, + journal = {Journal of Chemical Theory and Computation}, + publisher = {American Chemical Society}, + issn = {1549-9618}, + doi = {10.1021/acs.jctc.4c00887}, + urldate = {2024-11-09}, + abstract = {Radical pairs (electron--hole pairs, polaron pairs) are transient reaction intermediates that are found and exploited in all areas of science, from the hard realm of physics in the form of organic semiconductors, spintronics, quantum computing, and solar cells to the soft domain of chemistry and biology under the guise of chemical reactions in solution, biomimetic systems, and quantum biology. Quantitative analysis of radical pair phenomena has historically been successful by a few select groups. With this in mind, we present an intuitive open-source framework in the Python programming language that provides classical, semiclassical, and quantum simulation methodologies. A radical pair kinetic rate equation solver, Monte Carlo-based spin dephasing rate estimations, and molecule database functionalities are implemented. We introduce the kine-quantum method, a new approach that amalgamates classical rate equations, semiclassical, and quantum techniques. This method resolves the prohibitively large memory requirement issues of quantum approaches while achieving higher accuracy, and it also offers wavelength-resolved simulations, producing time- and wavelength-resolved magnetic field effect simulations. Model examples illustrate the versatility and ease of use of the software, including the new approach applied to the magnetosensitive absorption and fluorescence of flavin adenine dinucleotide photochemistry, spin--spin interaction estimation from molecular dynamics simulations on radical pairs inside reverse micelles, radical pair anisotropy inside proteins, and triplet exciton pairs in anthracene crystals. The intuitive interface also allows this software to be used as a teaching or learning aid for those interested in the field of spin chemistry. Furthermore, the software aims to be modular and extensible, with the aim to standardize how spin dynamics simulations are performed.}, + file = {/home/vatai/Sync/zotero-data/pdfs/my_pub/Antill and Vatai - 2024 - RadicalPy A Tool for Spin Dynamics Simulations.pdf} } \ No newline at end of file