Search

Theoretical and Computational Chemistry

Working Paper

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Tobias G. Bergmann, Michael O. Welzel, Christoph R. Jacob

Version 2 posted 13 December 2019

661

Downloads

Chemical Engineering and Industrial Chemistry

Working Paper

Sensitivity Analysis, Calibration and Uncertainty Quantification for Heavy Oil Viscosity Estimates with a Corresponding States Model

Diego Volpatto, Lucas Oliveira, Sofia Bittencourt, Danilo Silva, Edson Manoel, Vinicius Girardi

Version 2 posted 20 July 2021

465

Downloads

Organic Chemistry

Working Paper

Uncertainty Quantification of Reactivity Scales

Jonny Proppe, Johannes Kircher

Version 2 posted 05 July 2021

459

Downloads

2

Citations

Catalysis

Working Paper

Uncertainty Quantification of Linear Scaling, Machine Learning, and DFT Derived Thermodynamics for the Catalytic Partial Oxidation of Methane on Rhodium

Christopher Blais, Chao Xu, Richard West

Version 3 posted 03 October 2024

348

Downloads

Theoretical and Computational Chemistry

Working Paper

Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

Maria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan Halborg Jensen

Version 1 posted 08 September 2023

1,333

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

Michael Tynes, Michael G Taylor, Jan Janssen, Daniel J Burrill, Danny Perez, Ping Yang, Nicholas Lubbers

Version 2 posted 05 August 2024

572

Downloads

Biological and Medicinal Chemistry

Working Paper

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney

Version 3 posted 10 May 2023

863

Downloads

Biological and Medicinal Chemistry

Working Paper

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

David Huang, Sauhaarda (Raunak) Chowdhuri, Andrew Li, Alex Li, Ayush Agrawal, Kameron Gano, Andy Zhu

Version 1 posted 20 October 2022

767

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

Felix Brandt, Christoph Jacob

Version 2 posted 10 January 2022

521

Downloads

Catalysis

Working Paper

Robust Analysis of 4e− vs 6e− reduction of Nitrogen on metal surfaces and single atom alloys

Lydia Maria Tsiverioti, Lance Kavalsky, Venkatasubramanian Viswanathan

Version 1 posted 09 March 2022

276

Downloads

Refine Search

16 results in Uncertainty quantification in Keywords: Uncertainty quantification

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Sensitivity Analysis, Calibration and Uncertainty Quantification for Heavy Oil Viscosity Estimates with a Corresponding States Model

Uncertainty Quantification of Reactivity Scales

Uncertainty Quantification of Linear Scaling, Machine Learning, and DFT Derived Thermodynamics for the Catalytic Partial Oxidation of Methane on Rhodium

Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

Linear Graphlet Models for Accurate and Interpretable Cheminformatics

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

Robust Analysis of 4e− vs 6e− reduction of Nitrogen on metal surfaces and single atom alloys

16 results in Keywords: Uncertainty quantification