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First-principles molecular dynamics simulation of liquid

โœ Scribed by Wijs, G A de; Pastore, G; Selloni, A; Lugt, W van der


Book ID
111980347
Publisher
Institute of Physics
Year
1996
Tongue
English
Weight
267 KB
Volume
8
Category
Article
ISSN
0953-8984

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We present (1)H NMR chemical shift calculations of liquid water based on first principles molecular dynamics simulations under periodic boundary conditions. We focus on the impact of computational parameters on the structural and spectroscopic data, which is an important question for understanding h