Works (3)
Updated: July 10th, 2023 21:16
2015 journal article
A Sparse Interpolation Algorithm for Dynamical Simulations in Computational Chemistry
SIAM Journal on Scientific Computing, 37(5), S137–S156.
author keywords: sparse interpolation; sparse grids; Smolyak's algorithm; dynamics; reaction path following
TL;DR:
A new implementation of Smolyak's sparse grid interpolation algorithm designed for dynamical simulations is presented, motivated by an application to quantum chemistry where the goal is to simulate photo-induced molecular transformations.
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7. Affordable and Clean Energy
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11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2015 journal article
Insights into the Spin-State Transitions in [Fe(tpy)2]2+: Importance of the Terpyridine Rocking Motion
Inorganic Chemistry, 54(23), 11259–11268.
TL;DR:
It is suggested that tuning the energetics of the tpy ligand rocking motion could provide a way to control the ISC process in this complex.
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UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2014 journal article
Reaction Path Following with Sparse Interpolation
Journal of Chemical Theory and Computation, 10(8), 2942–2949.
TL;DR:
This paper presents a method that isolates d < 3N - 6 molecular coordinates and continuously follows reaction paths on d-dimensional potential energy surfaces approximated by a Smolyak's sparse grid interpolation algorithm and presents simulation results for the isomerization of 2-butene with two, three, and six degrees of freedom.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, ORCID, Crossref, NC State University Libraries
Added: August 6, 2018