Search

Towards a new era for open and FAIR data in catalysis research – A catalysis plugin for NOMAD

Julia Schumann, Hampus Näsström, Michael Götte, Lauri Himanen, Abdulrhman Moshantaf, Markus Scheidgen, José A. Márquez Prieto, Claudia Draxl, Annette Trunschke

Version 1 posted 16 October 2025

356

Downloads

Chemistry

Working Paper

Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery with a New Electronic Structure Database

Andrew Rosen, Shaelyn Iyer, Debmalya Ray, Zhenpeng Yao, Alan Aspuru-Guzik, Laura Gagliardi, Justin Notestein, Randall Q. Snurr

Version 1 posted 29 October 2020

2,934

Downloads

5

Citations

Chemistry

Working Paper

SDFEater: A Parser for Chemoinformatics Formats

Łukasz Szeremeta

Version 2 posted 25 September 2018

1,416

Downloads

1

Citations

Chemistry

Working Paper

The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

Justin S. Smith, Roman Zubatyuk, Benjamin T. Nebgen, Nicholas Lubbers, Kipton Barros, Adrian Roitberg, Olexandr Isayev, Sergei Tretiak

Version 2 posted 28 April 2020

2,024

Downloads

1

Citations

Chemistry

Working Paper

Animal Species Identification of Meat Using MALDI-TOF Mass Spectrometry

Jörg Rau, Ekkehard Hiller, Annegret Männig, Martin Dyk, Olivera Wenninger, Philipp Stoll, Gudrun Wibbelt, Pat Schreiter

Version 1 posted 18 March 2021

1,273

Downloads

3

Citations

Chemistry

Working Paper

An Approach to High Throughput Measurement of Accurate Retention Data in Liquid Chromatography

Dwight Stoll, Gudrun Kainz, Tina Dahlseid, Trevor Kempen, Tyler Brau, Bob Pirok

Version 2 posted 11 July 2022

553

Downloads

Chemistry

Working Paper

High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

Andrew S. Rosen, Victor Fung, Patrick Huck, Cody T. O'Donnell, Matthew K. Horton, Donald G. Truhlar, Kristin A. Persson, Justin M. Notestein, Randall Q. Snurr

Version 1 posted 13 December 2021

1,001

Downloads

2

Citations

Chemistry

Working Paper

The RMG Database for Chemical Property Prediction

Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily Mazeau, Colin Grambow, A. Mark Payne, Kevin Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green

Version 1 posted 22 July 2022

1,594

Downloads

1

Citations

Chemistry

Working Paper

COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons

Alexandra Wahab, Renana Gershoni-Poranne

Version 1 posted 26 February 2024

565

Downloads

Chemistry

Working Paper

A database of molecular properties integrated in the Materials Project

Evan Walter Clark Spotte-Smith, Orion Archer Cohen, Samuel Blau, Jason Munro, Ruoxi Yang, Rishabh Guha, Hetal Patel, Sudarshan Vijay, Patrick Huck, Ryan Kingsbury, Matthew Horton, Kristin Persson

Version 3 posted 04 October 2023

1,674

Downloads

Refine Search

45 results in database in Keywords: database

Towards a new era for open and FAIR data in catalysis research – A catalysis plugin for NOMAD

Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery with a New Electronic Structure Database

SDFEater: A Parser for Chemoinformatics Formats

The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

Animal Species Identification of Meat Using MALDI-TOF Mass Spectrometry

An Approach to High Throughput Measurement of Accurate Retention Data in Liquid Chromatography

High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

The RMG Database for Chemical Property Prediction

COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons

A database of molecular properties integrated in the Materials Project

45 results in Keywords: database