Search

Materials Science

Working Paper

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

Yatong Wang, Geert Brocks, Süleyman Er

Version 1 posted 17 October 2023

284

Downloads

Energy

Working Paper

Shedding Light on the Stakeholders' Perspectives for Carbon Capture

Charithea Charalambous, Elias Moubarak, Johannes Schilling, Eva Sanchez Fernandez, Jin-Yu Wang, Laura Herraiz, Fergus Mcilwaine, Kevin Maik Jablonka, Seyed Mohamad Moosavi, Joren Van Herck, Georges Mouchaham, Christian Serre, André Bardow, Berend Smit, Susana Garcia

Version 1 posted 20 June 2023

1,144

Downloads

4

Citations

Materials Science

Working Paper

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption

Tsung-Wei Liu, Quan Nguyen, Adji Bousso Dieng, Diego Gomez-Gualdron

Version 1 posted 17 April 2024

602

Downloads

Theoretical and Computational Chemistry

Working Paper

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

Daniel Davies, Keith T. Butler, Aron Walsh

Version 1 posted 18 April 2019

1,143

Downloads

Theoretical and Computational Chemistry

Working Paper

Can Machine Learning Find Extraordinary Materials?

Steven Kauwe, Jake Graser, Ryan Murdock, Taylor Sparks

Version 1 posted 09 August 2019

1,753

Downloads

Theoretical and Computational Chemistry

Working Paper

Benchmarking Graph Neural Networks for Materials Chemistry

Victor Fung, Jiaxin Zhang, Eric Juarez, Bobby Sumpter

Version 2 posted 22 January 2021

1,200

Downloads

2

Citations

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

Refine Search

7 results in Materials Screening in Keywords: Materials Screening

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

Shedding Light on the Stakeholders' Perspectives for Carbon Capture

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

Can Machine Learning Find Extraordinary Materials?

Benchmarking Graph Neural Networks for Materials Chemistry

Free energy predictions for crystal stability and synthesisability

7 results in Keywords: Materials Screening