Results 21 to 30 of about 1,274,639 (308)
First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites [PDF]
, 2018 Most previous studies on development of force fields for molecules in porous materials focus on prediction of adsorption properties. However, accurately reproducing adsorption data is not sufficient to guarantee the accuracy of other properties, such as ...
David S. Sholl (1270002) +4 more
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First Principles Study on Li-doped and Li,O-codoped AlN
Medžiagotyra, 2019 This paper focuses on the detailed investigation of the structural and electronic properties of wurtzite AlN crystals doped by Li with and without oxygen with the first principles calculation.
Honglei WU +5 more
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Counterfactual Causality from First Principles? [PDF]
Electronic Proceedings in Theoretical Computer Science, 2017 In this position paper we discuss three main shortcomings of existing approaches to counterfactual causality from the computer science perspective, and sketch lines of work to try and overcome these issues: (1) causality definitions should be driven by a
Gregor Gössler +2 more
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aplowman/first-principles-zr-grain-boundaries: v1.0.0 [PDF]
, 2020 [1.0.0] - 2020.01.16 First ...
A. J. Plowman, C. P. Race
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Bateman gradients from first principles
Nature Communications, 2022 In 1948, Bateman asserted that sexual selection is driven by the sex difference in gamete numbers. Lehtonen presents mathematical models broadly validating this controversial claim, while pointing out selection can be reversed under some conditions.
Jussi Lehtonen
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Exploiting periodic first-principles calculations in NMR spectroscopy of disordered solids [PDF]
, 2013 Much of the information contained within solid-state nuclear magnetic resonance (NMR) spectra remains unexploited because of the challenges in obtaining high-resolution spectra and the difficulty in assigning those spectra.
Ashbrook, Sharon Elizabeth +1 more
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Molecules, 2021 We use density functional theory (DFT) to study the molecular structure and electronic band structure of Sr2Si5N8:Eu2+ doped with trivalent lanthanides (Ln3+ = Ce3+, Tb3+, Pr3+). Li+ was used as a charge compensator for the charge imbalance caused by the
Ziqian Yin +3 more
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First-principles calculations for attosecond electron dynamics in solids [PDF]
, 2020 Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain. First-principles
Shunsuke A. Sato (9023654)
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A Libertarian Anarchist Analysis of Norman Geisler’s Philosophy of Government
Religions, 2023 There are numerous approaches and conclusions regarding church and state relations and how Christianity affects public policy. Yet the purpose of this study is to question some of the philosophical assumptions and biblical interpretations that Christians
Anthony Michael Miller
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Electronic and geometric stability of double titanium-doped silicon clusters
Materials Research Express, 2020 We performed the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations to investigate the atomic and electronic properties of a series of Ti _2 Si _n (n = 3 = –24) clusters.
Bingwen Zhang +3 more
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