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Theoretical and Computational Chemistry

Working Paper

On the Role of Enthalpic and Entropic Contributions on the Conformational Free Energy Landscape of MIL-101(Cr) Structural Building Units

Loukas Kollias, David Cantu, Vassiliki-Alexandra Glezakou, Roger Rousseau, Matteo Salvalaglio

Version 4 posted 13 July 2020

1,158

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Theoretical and Computational Chemistry

Working Paper

Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

Jun-Bo Lu, David Cantu, Cong-Qiao Xu, Manh-Thuong Nguyen, Han-Shi Hu, Vassiliki-Alexandra Glezakou, Roger Rousseau, Jun Li

Version 1 posted 11 January 2021

596

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Catalysis

Working Paper

Molybdenum Trioxide on Anatase TiO2(101) - Formation of Monodispersed (MoO3)1 Monomers from Oligomeric (MoO3)n Clusters

Nassar Doudin, Gregory Collinge, Pradeep Kumar Gurunathan, Mal Soon Lee, Vassiliki-Alexandra Glezakou, Roger Rousseau, Zdenek Dohnálek

Version 2 posted 05 October 2020

736

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Theoretical and Computational Chemistry

Working Paper

Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds

Junbo Lu, David Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakou, Roger Rousseau

Version 2 posted 26 September 2019

1,996

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Materials Science

Working Paper

Molecular Level Understanding of the Free Energy Landscape in Early Stages of MOF Nucleation

Loukas Kollias, David C. Cantu, Marcus A. Tubbs, Roger Rousseau, Vassiliki-Alexandra Glezakou, Matteo Salvalaglio

Version 2 posted 13 March 2019

881

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Materials Chemistry

Working Paper

Understanding MOF nucleation from solution with Evolving Graphs

Loukas Kollias, Roger Rousseau, Vassiliki-Alexandra Glezakou, Matteo Salvalaglio

Version 2 posted 07 March 2022

599

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Catalysis

Working Paper

Are All Single Atoms Created Equal? Surface Density Dependent Catalytic Activity of Single Pd Atoms Supported on Ceria

Yongseon Kim, Gregory Collinge, Mal Soon Lee, Konstantin Khivantsev, Sung June Cho, Vassiliki-Alexandra Glezakou, Roger Rousseau, Janos Szanyi, Ja Hun Kwak

Version 1 posted 26 March 2021

523

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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

1,571

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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

143

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Theoretical and Computational Chemistry

Working Paper

Asynchronous Swarm-Based Global Optimisation: Overcoming Premature Convergence to Produce Realistic Pt Nanoparticle Ensembles

Julian Holland, Malgorzata Makos, Difan Zhang, Loukas Kollias, Mal-soon Lee, Roger Rousseau, Vanda Glezakou, Chris-Kriton Skylaris

Version 2 posted 14 November 2024

106

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10 results in Roger Rousseau in Authors: Roger Rousseau

On the Role of Enthalpic and Entropic Contributions on the Conformational Free Energy Landscape of MIL-101(Cr) Structural Building Units

Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

Molybdenum Trioxide on Anatase TiO2(101) - Formation of Monodispersed (MoO3)1 Monomers from Oligomeric (MoO3)n Clusters

Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds

Molecular Level Understanding of the Free Energy Landscape in Early Stages of MOF Nucleation

Understanding MOF nucleation from solution with Evolving Graphs

Are All Single Atoms Created Equal? Surface Density Dependent Catalytic Activity of Single Pd Atoms Supported on Ceria

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

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

Asynchronous Swarm-Based Global Optimisation: Overcoming Premature Convergence to Produce Realistic Pt Nanoparticle Ensembles

10 results in Authors: Roger Rousseau