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Integrated Data-Scientific Approaches for Improved Simulations of Heterogeneous Catalytic Reactions.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Integrated Data-Scientific Approaches for Improved Simulations of Heterogeneous Catalytic Reactions./
Author:	Brown, Kristopher Stephen.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2021,
Description:	116 p.
Notes:	Source: Dissertations Abstracts International, Volume: 83-05, Section: B.
Contained By:	Dissertations Abstracts International83-05B.
Subject:	Hydrogen. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28812970
ISBN:	9798494454256

Integrated Data-Scientific Approaches for Improved Simulations of Heterogeneous Catalytic Reactions.
Brown, Kristopher Stephen.

Integrated Data-Scientific Approaches for Improved Simulations of Heterogeneous Catalytic Reactions. - Ann Arbor : ProQuest Dissertations & Theses, 2021 - 116 p.

Source: Dissertations Abstracts International, Volume: 83-05, Section: B.

Thesis (Ph.D.)--Stanford University, 2021.

This item must not be sold to any third party vendors.

Many interconnected problems underlie the search for new materials for producing renewable fuels. This work studies three such problems: the computational simulation of catalytic materials to predict their activity in reducing CO2 to fuels, the meaning-preserving integration of scientific knowledge represented in differing models produced by different scientists, and the data-driven improvement of exchange functionals for Density Functional Theory (DFT), the primary tool for computational materials chemistry. Solutions to these problems mutually support each other: integration of computational chemistry databases requires a variety of DFT models to be produced as starting material, the data-driven exchange functional development is accelerated by technology that combines multiple datasets in a secure way (and the data-sharing culture that this technology promotes, more generally), and the DFT predictions can provide more value to experimentalists searching for better catalysts when their underlying functionals have been optimized for surface chemistry.

ISBN: 9798494454256Subjects--Topical Terms:

580023
Hydrogen.

Integrated Data-Scientific Approaches for Improved Simulations of Heterogeneous Catalytic Reactions.
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