Search

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

Downloads

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

Downloads

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

Downloads

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

Downloads

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

Downloads

1

Citations

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

Downloads

1

Citations

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

Downloads

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

Downloads

Theoretical and Computational Chemistry

Working Paper

Tensor Train Optimization for Conformational Sampling of Organic Molecules

Christopher Zurek, Ruslan A. Mallaev, Alexander Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, Christoph Bannwarth

Version 2 posted 10 December 2024

752

Downloads

Theoretical and Computational Chemistry

Working Paper

Pairing a Global Optimization Algorithm with EXAFS to Accelerate Prediction of Lanthanide Structures in Solution

Thomas Summers, Difan Zhang, Josiane Sobrinho, Ana de Bettencourt-Dias, Roger Rousseau, Vassiliki-Alexandra Glezakou, David Cantu

Version 3 posted 14 November 2024

207

Downloads

Refine Search

14 results in Global optimization in Keywords: Global optimization

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

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

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

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

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

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

Identifying Physico-Chemical Laws from the Robotically Collected Data

Tensor Train Optimization for Conformational Sampling of Organic Molecules

Pairing a Global Optimization Algorithm with EXAFS to Accelerate Prediction of Lanthanide Structures in Solution

14 results in Keywords: Global optimization