most citedSigma basis sets: a new family of GTO basis sets for molecular calculations

2 citations · 2 across the 1 of their papers we have counts for

collaborators

2 papers

physics.comp-ph2022★ 2 cited

Sigma basis sets: a new family of GTO basis sets for molecular calculations

Ignacio Ema, Guillermo Ramírez, Rafael López +1

A new family of Gaussian-type basis sets named sigma basis sets is presented and preliminarily tested. Sigma basis sets for H, C, N, O and P are reported and their performance is t…

cond-mat.soft2017

DFT study of ionic liquids adsorption on circumcoronene shaped graphene

Anton Ruzanov, Meeri Lembinen, Heigo Ers +4

Carbon materials have a range of properties such as high electrical conductivity, high specific surface area, and mechanical flexibility are relevant for electrochemical applicatio…