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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

608

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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

358

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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

879

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2

Citations

Theoretical and Computational Chemistry

Working Paper

A water model with improved thermodynamic properties over a large pressure and temperature range optimized using multistate reweighting and configuration space mapping

Himanshu Paliwal, Michael Shirts

Version 2 posted 30 October 2023

464

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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

504

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Materials Chemistry

Working Paper

Exploring Optimized Organic Fluorophore Search Through Simple Experimental Data-Driven VAE

Chengwei Ju, Yuzhi Xu, Yongrui Luo, Bo Li, Weikang Jiang, Jingyu Zhang, Hanzhi Bai, Zhiqiang Wang, Jiankai Ge, Ruiming Lin, Zehan Mi, Haozhe Zhang, Yifeng Tang, Michael Jones, Xiaotian Li, John Zhang

Version 2 posted 08 February 2024

481

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Chemical Engineering and Industrial Chemistry

Working Paper

A Pathway Analysis Framework for Evaluating the Economic and Environmental Viability of Biomass-Based Plastic Production

Bo-Xun Wang, Jiqing Zhuang, Victor Zavala

Version 1 posted 09 August 2024

317

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Energy

Working Paper

Optimum Model-Based Design of Diagnostics Experiments (DOE) with Hybrid Pulse Power Characterization (HPPC) for Lithium-Ion Batteries

Jinwook Rhyu, Debbie Zhuang, Martin Bazant, Richard Braatz

Version 1 posted 15 April 2024

290

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Analytical Chemistry

Working Paper

OptiMS: An Accessible Program for Automating Mass Spectrometry Parameter Optimization and Configuration

Peter J. H. Williams, Ian C. Chagunda, J. Scott McIndoe

Version 1 posted 21 September 2023

279

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Theoretical and Computational Chemistry

Working Paper

Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics

Manuel Carrer, Henrique Musseli Cezar, Sigbjørn Løland Bore, Morten Ledum, Michele Cascella

Version 3 posted 15 May 2024

357

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45 results in Optimization in Keywords: Optimization

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

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

A water model with improved thermodynamic properties over a large pressure and temperature range optimized using multistate reweighting and configuration space mapping

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

Exploring Optimized Organic Fluorophore Search Through Simple Experimental Data-Driven VAE

A Pathway Analysis Framework for Evaluating the Economic and Environmental Viability of Biomass-Based Plastic Production

Optimum Model-Based Design of Diagnostics Experiments (DOE) with Hybrid Pulse Power Characterization (HPPC) for Lithium-Ion Batteries

OptiMS: An Accessible Program for Automating Mass Spectrometry Parameter Optimization and Configuration

Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics

45 results in Keywords: Optimization