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Theoretical and Computational Chemistry

Working Paper

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 1 posted 30 August 2019

553

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Chemical Engineering and Industrial Chemistry

Working Paper

Bayesian Optimization of Electrochemical Devices for Electrons-to-Molecules Conversions: The Case of Pulsed CO2 Electroreduction

Daniel Frey, K.C. Neyerlin, Miguel A. Modestino

Version 1 posted 07 June 2022

409

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Catalysis

Review

Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between

Robert H. Lavroff, Harry W.T. Morgan, Zisheng Zhang, Patricia Poths, Anastassia N. Alexandrova

Version 1 posted 11 March 2022

188

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Theoretical and Computational Chemistry

Working Paper

Multi-Objective De Novo Molecular Design of Organic Structure-Directing Agents for Zeolites Using Nature-Inspired Ant Colony Optimization

Koki Muraoka, Watcharop Chaikittisilp, Tatsuya Okubo

Version 1 posted 01 June 2020

334

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Chemical Engineering and Industrial Chemistry

Working Paper

Sugarcane Bagasse Gasification in a Downdraft Fixed-Bed Gasifier: Optimization of Operation Conditions

Reza Jahromi, Mahdi Rezaei, Seyed Hashem Samadi

Version 1 posted 26 May 2020

765

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2

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Leveraging Neural Networks and Genetic Algorithms to Refine Electrode Properties in Redox Flow Batteries

Kevin Tenny, Richard Braatz, Yet- Ming Chiang, Fikile Brushett

Version 1 posted 25 January 2021

559

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Catalysis

Working Paper

Active Site Engineering via Optimizing Heterogeneous Support Structure for Single Atom Catalysis

Suming An, Prajay Patel, Cong Liu, Rex Skodje

Version 1 posted 21 March 2023

124

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Catalysis

Working Paper

Writing the Programs of Programmable Catalysis

Yorgos M. Psarellis, Mihalis Kavousanakis, Paul J. Dauenhauer, Ioannis G. Kevrekidis

Version 1 posted 16 February 2023

395

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Materials Science

Working Paper

Optimization of the Bulk Heterojunction of All-smallmolecule Organic Photovoltaics Using Design of Experiment and Machine Learning Approaches

Aaron Kirkey, Erik Luber, Bing Cao, Brian Olsen, Jillian Buriak

Version 1 posted 19 August 2020

643

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Chemical Engineering and Industrial Chemistry

Working Paper

Exploiting Electricity Market Dynamics using Flexible Electrolysis Units for Retrofitting Methanol Synthesis

jiaze ma, Michael Rebarchik, Saurabh Bhandari, Manos Mavrikakis, George Huber, Victor Zavala

Version 2 posted 15 March 2023

417

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Refine Search

37 results in optimization in Keywords: optimization

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Bayesian Optimization of Electrochemical Devices for Electrons-to-Molecules Conversions: The Case of Pulsed CO2 Electroreduction

Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between

Multi-Objective De Novo Molecular Design of Organic Structure-Directing Agents for Zeolites Using Nature-Inspired Ant Colony Optimization

Sugarcane Bagasse Gasification in a Downdraft Fixed-Bed Gasifier: Optimization of Operation Conditions

Leveraging Neural Networks and Genetic Algorithms to Refine Electrode Properties in Redox Flow Batteries

Active Site Engineering via Optimizing Heterogeneous Support Structure for Single Atom Catalysis

Writing the Programs of Programmable Catalysis

Optimization of the Bulk Heterojunction of All-smallmolecule Organic Photovoltaics Using Design of Experiment and Machine Learning Approaches

Exploiting Electricity Market Dynamics using Flexible Electrolysis Units for Retrofitting Methanol Synthesis

37 results in Keywords: optimization