James D. Nance

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.

By: J. Nance* & C. Kelley* 

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. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
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.

By: J. Nance n, D. Bowman n, S. Mukherjee n, C. Kelley n  & E. Jakubikova n 

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. (via Semantic Scholar)
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.

By: J. Nance n, E. Jakubikova n  & C. Kelley n 

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

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