Jesse G. McDaniel
Georgia Institute of Technology
52 Papers
42 Citations
Jesse G. McDaniel is an academic researcher from Georgia Institute of Technology. The author has contributed to research in topics: Ionic liquid & Chemistry. The author has an hindex of 18, co-authored 41 publications. Previous affiliations of Jesse G. McDaniel include University of Wisconsin-Madison.
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Papers
Physically-motivated force fields from symmetry-adapted perturbation theory.
Jesse G. McDaniel,J. R. Schmidt +1 more
TL;DR: It is shown that the resulting atomic parameters can be combined using physically motivated ansatzes to accurately predict arbitrary heteromolecular interaction energies, with example applications including prediction of gas adsorption in functionalized metal-organic framework materials.
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Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory.
Jesse G. McDaniel,J. R. Schmidt +1 more
TL;DR: This review provides a brief overview of the formalism and theory of SAPT, along with a practical discussion of the various methodologies utilized to parameterize force fields from SAPT calculations, and highlights a number of applications of SAPt-based force fields for chemical systems of particular interest.
90
Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks
TL;DR: In this article, the authors presented an entirely ab initio methodology based on symmetry adapted perturbation theory (SAPT) for constructing force-fields to study CO2 adsorption in nanoporous zeolitic imidazolate frameworks (ZIFs).
89
Ab Initio Force Fields for Imidazolium-Based Ionic Liquids
TL;DR: Ab initio force fields for alkylimidazolium-based ionic liquids (ILs) are developed that predict the density, heats of vaporization, diffusion, and conductivity that are in semiquantitative agreement with experimental data.
81
Ion Correlation and Collective Dynamics in BMIM/BF4-Based Organic Electrolytes: From Dilute Solutions to the Ionic Liquid Limit.
Jesse G. McDaniel,Chang Yun Son +1 more
TL;DR: For organic electrolytes composed of low-dielectric solvents, it is concluded that significant ion correlation exists at all concentrations but the nature of the correlation changes markedly from the dilute electrolyte to the pure ionic liquid limit.