Výsledky vyhledávání - "Andreas W. Goetz"

Efficient GPU Enabled QM/MM Calculations: AMBER Coupled with QUICK

Autor: Andreas W. Goetz, Madushanka Manathunga, Kenneth M. Merz, Jr.

The goal of our project is to improve our software cyberinfrastructure for solving important molecular-level problems in catalysis, drugdesign, energy conversion. Combined quantum mechanical/molecular mechanical (QM/MM) models have enabled significan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::281c29570f2c306f1f521b5db14c3c6d

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Developing accurate many-body potentials using machine learning for simulations of N2O5 and HOCl in water

Autor: Ronak Roy, Andreas W. Goetz, Vinícius Wilian D. Cruzeiro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e019daaaad08fec4cfa2d99af1b23800
https://doi.org/10.1021/scimeetings.0c04888

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Insights into aqueous solvation of atmospheric gases from molecular simulations with machine learning-based many-body potentials

Autor: Ronak Roy, Vinícius Wilian D. Cruzeiro, Andreas W. Goetz

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b7a4c3c941b0e01400027fce9e48a4f
https://doi.org/10.1021/scimeetings.0c04862

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Elektronická kniha

Electronic Structure Calculations on Graphics Processing Units : From Quantum Chemistry to Condensed Matter Physics

Autor: Ross C. Walker, Andreas W. Goetz

Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples

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Electronic Structure Calculations on Graphics Processing Units

Autor: Andreas W. Goetz, Ross C. Walker

Publikováno v: Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f421d0118fa4ee1e6d9f929a8c480f50
https://doi.org/10.1002/9781118670712

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