292 citations · 294 across the 3 of their papers we have counts for
3 papers
SELFIES and the future of molecular string representations
Mario Krenn, Qianxiang Ai, Senja Barthel +28
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include…
Non-standard FDTD implementation of the Schrödinger equation
José Manuel Nápoles-Duarte, Marco Antonio Chavez-Rojo
In this work, we apply the Cole's non-standard form of the FDTD to solve the time dependent Schrödinger equation. We deduce the equations for the non-standard FDTD considering an e…
Montecarlo simulation study of acid coagulation in casein suspensions
Tonatiuh Sosme-Sánchez, Néstor Gutiérrez-Méndez, José Manuel Nápoles-Duarte +2
In this work, we present a computer simulation study of the acid coagulation of casein micelles. For different conditions, we predict the acidity (pH value) at which aggregation tr…