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Stochastic density functional theory - Wiley Interdisciplinary Reviews

wires.onlinelibrary.wiley.com › wcms
17.04.2019 · The method parallelizes well over distributed processors with good scalability and therefore may find use in the upcoming exascale computing ...

Hyperconjugation - 2011 - WIREs Computational Molecular Science

onlinelibrary.wiley.com › abs › wcms
21.01.2011 · Abstract This review outlines the ubiquitous nature of hyperconjugative interactions and their role in the structure and reactivity of ...

Application to Stopping Power of Warm Dense Carbon - ResearchGate

www.researchgate.net › publication › 35...
02.12.2023 · We compare direct stopping-power calculation to approaches based on combining homogeneous electron gas response with bound electrons, with ...

[PDF] DFTB for studying chemical systems - NTNU Open

ntnuopen.ntnu.no › handle › no.nt...
30.04.2022 · WIREs Computational Molecular Science, 4(4):325–362, 2014. ISSN 1759-0884. doi: 10.1002/wcms.1175. URL https://onlinelibrary.wiley.com/doi/abs/ ...

(PDF) Fast and Universal Kohn-Sham Density Functional Theory ...

www.researchgate.net › publication › 34...
15.07.2020 · We have developed a universal mixed stochastic-deterministic algorithm for DFT at any temperature. This approach leverages the physics of KS-DFT ...

[PDF] DOE/BES Materials Chemistry Program Principal Investigators ...

science.osti.gov › 2021_Mat_Chem
WIREs Computational Molecular Science 2019, e1412. ... For the ternary K-Ni-Q (Q = S and Se) systems, using mixed ... https://doi.org/10.1002/cphc.202100290. [A19] ...
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[PDF] Global Perspectives of COVID-19 Pandemic on Health, Education ...

library.oapen.org › handle
07.01.2020 · ... https://doi.org/10.1007/978-981-99-1106-6 ... de Macedo. Iran's Experience with the COVID ... abs/pii/S2212426820301184. 2. Kotwal A, Yadav AK ...

[PDF] Scientific Report 2019-2020 - Fritz Haber Center for Molecular Dynamics

fhrc.huji.ac.il › files › fhrc2020
Computational Molecular Science 2019, 10.1002/wcms.1412, e1412. ... URL: https://royalsocietypublishing.org/doi/abs/10. ... URL: https://onlinelibrary.wiley.com/doi ...

[PDF] Practice and Experience: 2000–2019 - Index of files in /

ftp.math.utah.edu › tex › bib › ccpe
27.09.2023 · ... 1532-0626 (print), 1532-0634 (electronic). URL https:// onlinelibrary.wiley.com/doi/abs/10.1002/cpe.4425. Gonzalez-Dominguez:2012:ULP.