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Theoretical and Computational Chemistry

Working Paper

H and CO Co-induced Adatom Formation on Cu in CO2 Electroreduction Conditions

Zisheng Zhang, Wiston Gee, Philippe Sautet, Anastassia N. Alexandrova

Version 1 posted 07 March 2024

433

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Physical Chemistry

Working Paper

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

Yasemin Basdogan, John Keith

Version 1 posted 28 March 2018

568

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Catalysis

Working Paper

Escaping Scaling Relationships for Water Dissociation at Interfacial Sites of Zirconia-Supported Rh and Pt Clusters

Minttu M. Kauppinen, Ville Korpelin, Anand Mohan Verma, Marko Melander, Karoliina Honkala

Version 1 posted 05 September 2019

607

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1

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Chemical Engineering and Industrial Chemistry

Working Paper

Reaction Condition Optimization for Non-Oxidative Conversion of Methane Using Artificial Intelligence

Hyun Woo Kim, Sung Woo Lee, Gyoung S. Na, Seung Ju Han, Seok Ki Kim, Jung Ho Shin, Hyunju Chang, Yong Tae Kim

Version 1 posted 20 October 2020

703

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Theoretical and Computational Chemistry

Working Paper

FIDDLE. Simultaneous Indexing and Structure Solution from Powder Diffraction Data using a Genetic Algorithm and Correlation Functions

Carmen Guguta, Jan M.M. Smits, Rene de Gelder

Version 1 posted 07 March 2019

995

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Theoretical and Computational Chemistry

Working Paper

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems

Jun Zhang, Vassiliki-Alexandra Glezakou, Roger Rousseau, Manh-Thuong Nguyen

Version 2 posted 21 April 2020

1,601

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Theoretical and Computational Chemistry

Working Paper

Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions

Zisheng Zhang, Ziyang Wei, Philippe Sautet, Anastassia N Alexandrova

Version 1 posted 19 May 2022

609

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1

Citations

Physical Chemistry

Working Paper

Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling

Shiyue Yang, Graeme Day

Version 1 posted 16 October 2020

548

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Materials Science

Working Paper

Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm

Felix Neumann, Johannes T Margraf, Karsten Reuter, Albert Bruix

Version 1 posted 23 December 2021

220

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Identifying Physico-Chemical Laws from the Robotically Collected Data

Liwei Cao, Danilo Russo, Vassilios S. Vassiliadis, Alexei Lapkin

Version 1 posted 03 July 2019

737

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14 results in global optimization in Keywords: global optimization

H and CO Co-induced Adatom Formation on Cu in CO2 Electroreduction Conditions

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

Escaping Scaling Relationships for Water Dissociation at Interfacial Sites of Zirconia-Supported Rh and Pt Clusters

Reaction Condition Optimization for Non-Oxidative Conversion of Methane Using Artificial Intelligence

FIDDLE. Simultaneous Indexing and Structure Solution from Powder Diffraction Data using a Genetic Algorithm and Correlation Functions

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems

Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions

Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling

Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm

Identifying Physico-Chemical Laws from the Robotically Collected Data

14 results in Keywords: global optimization