Výsledky vyhledávání - "Farnaz Heidar-Zadeh"

Akademický článek

A benchmark dataset for Hydrogen Combustion

Autor: Xingyi Guan, Akshaya Das, Christopher J. Stein, Farnaz Heidar-Zadeh, Luke Bertels, Meili Liu, Mojtaba Haghighatlari, Jie Li, Oufan Zhang, Hongxia Hao, Itai Leven, Martin Head-Gordon, Teresa Head-Gordon

Publikováno v: Scientific Data, Vol 9, Iss 1, Pp 1-7 (2022)

Measurement(s) ab initio energies and forces of hydrogen combustion Technology Type(s) density functional theory • ab initio molecular dynamics • normal modes Factor Type(s) cartesian coordinates

Externí odkaz: https://doaj.org/article/55f05403903645dfa2269feb1f613dfd

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Akademický článek

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

Autor: Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas, Paul W. Ayers

Publikováno v: Frontiers in Chemistry, Vol 10 (2022)

In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory. While negative intera

Externí odkaz: https://doaj.org/article/615107a28a364a548ae1bfe294f71c17

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Akademický článek

Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents

Autor: Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas, Paul W. Ayers

Publikováno v: Frontiers in Chemistry, Vol 10 (2022)

Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair of reagents is well-matched r

Externí odkaz: https://doaj.org/article/5fe14d21f2594ffa8e9efe4d11b59bc9

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Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry

Autor: Taewon D. Kim, M. Richer, Gabriela Sánchez‐Díaz, Ramón Alain Miranda‐Quintana, Toon Verstraelen, Farnaz Heidar‐Zadeh, Paul W. Ayers

Publikováno v: JOURNAL OF COMPUTATIONAL CHEMISTRY

Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use of Fanpy is to quickly prototype new methods by making it easier to co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::581a7ec62a545466cebc36bd1f2bebf9
https://doi.org/10.1002/jcc.27034

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Building Transferable Potential Energy Surfaces with Machine Learning

Autor: Maximilian Van Zyl, Leila Pujal, Farnaz Heidar-Zadeh

Publikováno v: Inquiry@Queen's Undergraduate Research Conference Proceedings. 17

Discovering and characterizing novel compounds to serve society is the overarching goal of chemical sciences. Nowadays, experimental and computational methods provide complementary approaches for navigating the vast diversity of chemical space to ide

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3ff2e54317fa3680f61ba62e65177b3e
https://doi.org/10.24908/iqurcp16340

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