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6 results in Authors: David Rousseau

Theoretical and Computational Chemistry

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

614

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Theoretical and Computational Chemistry

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

2,077

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Theoretical and Computational Chemistry

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

206

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Theoretical and Computational Chemistry

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

1,171

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Materials Science

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

897

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Analytical Chemistry

Assessment of essential information in the Fourier domain to accelerate Raman hyperspectral microimaging

Laureen Coic, Raffaele Vitale, Myriam Moreau, David Rousseau, José Henrique de Morais Goulart, Nicolas Dobigeon, Cyril Ruckebusch

Version 3 posted 10 July 2023

401

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