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Theoretical and Computational Chemistry

Working Paper

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

Matthew Hurley, Justin Northrup, Yunhui Ge, Christian Schafmeister, Vincent Voelz

Version 1 posted 18 January 2021

354

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2

Citations

Energy

Working Paper

Leveraging graphical models to enhance in situ analyte identification via multiple voltammetric techniques

Alexis Fenton, Jr., Fikile Brushett

Version 2 posted 22 February 2023

119

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Theoretical and Computational Chemistry

Working Paper

Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks

Qi Zhang, Chang Liu, Stephen Wu, Ryo Yoshida

Version 1 posted 04 April 2022

173

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Empirical optimization of molecular simulation force fields by Bayesian inference

Jürgen Köfinger, Gerhard Hummer

Version 2 posted 10 August 2021

643

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Theoretical and Computational Chemistry

Working Paper

BICePs v2.0: Software for Ensemble Reweighting using Bayesian Inference of Conformational Populations

Robert Raddi, Yunhui Ge, Vincent Voelz

Version 1 posted 17 October 2022

143

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Energy

Working Paper

Using voltammetry augmented with physics-based modeling and Bayesian hypothesis testing to identify analytes in electrolyte solutions

Alexis Fenton, Jr., Fikile Brushett

Version 3 posted 23 August 2021

677

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Theoretical and Computational Chemistry

Working Paper

Encoding prior knowledge in ensemble refinement

Jürgen Köfinger, Gerhard Hummer

Version 3 posted 20 February 2024

261

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Physical Chemistry

Working Paper

Rapid Deconvolution of Low-Resolution Time-of-Flight Data using Bayesian Inference

Cornelius Pieterse, Michiel B. De Kock, Wesley D. Robertson, Hans C. Eggers, R. J. Dwayne Miller

Version 2 posted 30 September 2019

747

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Analytical Chemistry

Working Paper

Separating the Effects of Experimental Noise from Inherent System Variability in Voltammetry: The [Fe(CN)_6]^3−/4− Process

Martin Robinson, Alan Bond, Alexandr Simonov, Jie Zhang, David Gavaghan

Version 1 posted 01 October 2018

532

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Catalysis

Working Paper

Electron Transfer Limitation in Carbon Dioxide Reduction Revealed by Data-Driven Tafel Analysis

Steven M. Brown, Michael Orella, Yung Wei Hsiao, Yuriy Román-Leshkov, Yogesh Surendranath, Martin Z. Bazant, Fikile Brushett

Version 1 posted 19 November 2020

1,469

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3

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Refine Search

11 results in Bayesian Inference in Keywords: Bayesian Inference

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

Leveraging graphical models to enhance in situ analyte identification via multiple voltammetric techniques

Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks

Empirical optimization of molecular simulation force fields by Bayesian inference

BICePs v2.0: Software for Ensemble Reweighting using Bayesian Inference of Conformational Populations

Using voltammetry augmented with physics-based modeling and Bayesian hypothesis testing to identify analytes in electrolyte solutions

Encoding prior knowledge in ensemble refinement

Rapid Deconvolution of Low-Resolution Time-of-Flight Data using Bayesian Inference

Separating the Effects of Experimental Noise from Inherent System Variability in Voltammetry: The [Fe(CN)_6]^3−/4− Process

Electron Transfer Limitation in Carbon Dioxide Reduction Revealed by Data-Driven Tafel Analysis

11 results in Keywords: Bayesian Inference