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Theoretical and Computational Chemistry

Working Paper

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

Shiyi Qin, Tianyi Jin, Reid Van Lehn, Victor Zavala

Version 2 posted 09 April 2021

1,383

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Catalysis

Working Paper

Fast Predictions of Liquid-Phase Acid-Catalyzed Reaction Rates Using Molecular Dynamics Simulations and Convolutional Neural Networks

Alex Chew, Shengli Jiang, Weiqi Zhang, Victor Zavala, Reid Van Lehn

Version 2 posted 04 May 2020

753

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Theoretical and Computational Chemistry

Working Paper

Scalable Extraction of Information from Spatio-Temporal Patterns of Chemoresponsive Liquid Crystals Using Topological Data Analysis

Shengli Jiang, Nanqi Bao, Alexander D. Smith, Shraddha Byndoor, Reid C. Van Lehn, Manos Mavrikakis, Nicholas L. Abbott, Victor M. Zavala

Version 2 posted 28 April 2023

412

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Physical Chemistry

Working Paper

Identifying Nonadditive Contributions to the Hydrophobicity of Chemically Heterogeneous Surfaces via Dual-Loop Active Learning

Atharva Kelkar, Bradley Dallin, Reid Van Lehn

Version 1 posted 03 August 2021

294

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Chemical Engineering and Industrial Chemistry

Review

Expanding Plastics Recycling Technologies: Chemical Aspects, Technology Status and Challenges

Houqian Li, Horacio A. Aguirre-Villegas, Robert D. Allen, Xianglan Bai, Craig H. Benson, Gregg T. Beckham, Sabrina L. Bradshaw, Jessica L. Brown, Robert C. Brown, Marco Antonio Sanchez Castillo, Victor S. Cecon, Julia B. Curley, Greg W. Curtzwiler, Son Dong, Soumika Gaddameedi, John E. Garcia, Ive Hermans, Min Soo Kim, Jiaze Ma, Lesli O. Mark, Manos Mavrikakis, Olumide O. Olafasakin, Tim A. Osswald, Kostas G. Papanikolaou, Harish Radhakrishnan, Kevin L. Sánchez-Rivera, Khairun N. Tumu, Reid C. Van Lehn, Keith L. Vorst, Mark M. Wright, Jiayang Wu, Victor M. Zavala, Panzheng Zhou, George W. Huber

Version 2 posted 24 June 2022

8,972

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Chemical Engineering and Industrial Chemistry

Working Paper

Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic

Alexander Smith, Spencer Runde, Alex Chew, Atharva Kelkar, Utkarsh Maheshwari, Reid Van Lehn, Victor Zavala

Version 2 posted 01 November 2022

930

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Theoretical and Computational Chemistry

Working Paper

Generalizable Features of Interfacial Water Structure Predict the Hydrophobicity of Chemically Heterogeneous Surfaces

Bradley Dallin, Atharva Kelkar, Reid Van Lehn

Version 1 posted 19 July 2021

319

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Chemical Engineering and Industrial Chemistry

Working Paper

An Explainable Classification Framework for Determining and Understanding the Extraction Suitability

Jianping Li, Reid C. Van Lehn, Christos T. Maravelias

Version 1 posted 15 September 2023

179

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Theoretical and Computational Chemistry

Working Paper

Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium

Shiyi Qin, Shengli Jiang, Jianping Li, Prasanna Balaprakash, Reid Van Lehn, Victor Zavala

Version 2 posted 23 September 2022

1,570

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Analytical Chemistry

Working Paper

Sensing Gas Mixtures by Analyzing the Spatiotemporal Optical Responses of Liquid Crystals using 3D Convolutional Neural Networks

Nanqi Bao, Shengli Jiang, Alexander Smith, James Schauer, Manos Mavrikakis, Reid Van Lehn, Victor Zavala, Nicholas Abbott

Version 1 posted 04 August 2022

231

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Refine Search

11 results in Reid Van Lehn in Authors: Reid Van Lehn

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

Fast Predictions of Liquid-Phase Acid-Catalyzed Reaction Rates Using Molecular Dynamics Simulations and Convolutional Neural Networks

Scalable Extraction of Information from Spatio-Temporal Patterns of Chemoresponsive Liquid Crystals Using Topological Data Analysis

Identifying Nonadditive Contributions to the Hydrophobicity of Chemically Heterogeneous Surfaces via Dual-Loop Active Learning

Expanding Plastics Recycling Technologies: Chemical Aspects, Technology Status and Challenges

Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic

Generalizable Features of Interfacial Water Structure Predict the Hydrophobicity of Chemically Heterogeneous Surfaces

An Explainable Classification Framework for Determining and Understanding the Extraction Suitability

Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium

Sensing Gas Mixtures by Analyzing the Spatiotemporal Optical Responses of Liquid Crystals using 3D Convolutional Neural Networks

11 results in Authors: Reid Van Lehn