Grid: A Python library for molecular integration, interpolation, differentiation, and more

Grid is a free and open-source Python library for constructing numerical grids to integrate, interpolate, and differentiate functions (e.g., molecular properties), with a strong emphasis on facilitating these operations in computational chemistry and conceptual density functional theory. Although de...

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Vydané v:	The Journal of chemical physics Ročník 160; číslo 17
Hlavní autori:	Tehrani, Alireza, Yang, Xiaotian Derrick, Martínez-González, Marco, Pujal, Leila, Hernández-Esparza, Raymundo, Chan, Matthew, Vöhringer-Martinez, Esteban, Verstraelen, Toon, Ayers, Paul W, Heidar-Zadeh, Farnaz
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 07.05.2024
ISSN:	1089-7690, 1089-7690
On-line prístup:	Zistit podrobnosti o prístupe
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