Search

Materials Chemistry

Working Paper

Models of orientational disorder in hybrid organic-inorganic piezoelectric materials

Kasper Tolborg, Aron Walsh

Version 1 posted 24 February 2023

266

Downloads

Materials Chemistry

Working Paper

Anharmonic and entropic stabilisation of cubic zirconia from first principles

Kasper Tolborg, Aron Walsh

Version 1 posted 09 November 2022

510

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Ju Huang, Seung-Jae Shin, Kasper Tolborg, Alex Ganose, Gabriel Krenzer, Aron Walsh

Version 1 posted 24 March 2023

242

Downloads

Materials Chemistry

Working Paper

Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

Gabriel Krenzer, Johan Klarbring, Kasper Tolborg, Hugo Rossignol, Andrew R. McCluskey, Benjamin J. Morgan, Aron Walsh

Version 1 posted 14 June 2023

458

Downloads

Physical Chemistry

Working Paper

Mixology of MA1-xEAxPbI3 Hybrid Perovskites: Phase Transitions, Cation Dynamics and Photoluminescence

Mantas Simenas, Sergejus Balciunas, Anna Gagor, Agnieszka Pieniazek, Kasper Tolborg, Martynas Kinka, Vytautas Klimavicius, Sarunas Svirskas, Vidmantas Kalendra, Maciej Ptak, Daria Szewczyk, Artur Herman, Robert Kudrawiec, Adam Sieradzki, Robertas Grigalaitis, Aron Walsh, Miroslaw Maczka, Juras Banys

Version 1 posted 26 August 2022

335

Downloads

Materials Chemistry

Working Paper

Anharmonic lattice dynamics of superionic lithium nitride

Gabriel Krenzer, Chang-Eun Kim, Kasper Tolborg, Benjamin Morgan, Aron Walsh

Version 1 posted 07 September 2021

333

Downloads

Materials Chemistry

Review

Free energy predictions for crystal stability and synthesisability

Kasper Tolborg, Johan Klarbring, Alex M. Ganose, Aron Walsh

Version 1 posted 02 June 2022

1,194

Downloads

1

Citations

Materials Chemistry

Working Paper

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

Materials Chemistry

Working Paper

Low-cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields

Kasper Tolborg, Aron Walsh

Version 1 posted 10 November 2023

397

Downloads

Refine Search

9 results in Kasper Tolborg in Authors: Kasper Tolborg

Models of orientational disorder in hybrid organic-inorganic piezoelectric materials

Anharmonic and entropic stabilisation of cubic zirconia from first principles

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

Mixology of MA1-xEAxPbI3 Hybrid Perovskites: Phase Transitions, Cation Dynamics and Photoluminescence

Anharmonic lattice dynamics of superionic lithium nitride

Free energy predictions for crystal stability and synthesisability

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

Low-cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields

9 results in Authors: Kasper Tolborg