Search

Categories

Materials Chemistry

(1)

Materials Science

(1)

Organic Chemistry

(1)

Physical Chemistry

(1)

Theoretical and Computational Chemistry

(2)

Content Types

Working Paper

(3)

Published Date

Last 3 years

(3)

Keywords

Structure optimisation

Authors

3 results in Keywords: Structure optimisation

Materials Chemistry

Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks

Matthias Golomb, Kasper Tolborg, Joaquín Calbo, Aron Walsh

Version 1 posted 15 November 2022

220

Downloads

Theoretical and Computational Chemistry

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimisation

Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy

Version 1 posted 05 October 2022

226

Downloads

Organic Chemistry

Topology switch between AIE and ACQ: a balance of substituents

Patryk Rybczyński, Tadeusz Muzioł, Anna Kaczmarek-Kędziera, Borys Osmialowski

Version 1 posted 16 October 2023

171

Downloads