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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

1,171

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Chemical Engineering and Industrial Chemistry

Review

Pharmaceutical Digital Design: From Chemical Structure through Crystal Polymorph to Conceptual Crystallization Process

Christopher L. Burcham, Michael F. Doherty, Baron G. Peters, Sarah L. Price, Matteo Salvalaglio, Susan M. Reutzel-Edens, Louise S. Price, Ravi Kumar Reddy Addula, Nicholas Francia, Vikram Khanna

Version 1 posted 23 January 2024

895

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

Alexander Moriarty, Takeshi Kobayashi, Matteo Salvalaglio, Panagiota Angeli, Alberto Striolo, Ian McRobbie

Version 3 posted 19 September 2023

398

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Theoretical and Computational Chemistry

Working Paper

Assessing the accuracy and efficiency of free energy differences obtained from reweighted flow-based probabilistic generative models

Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Y Sheikh, Michael Shirts, Matteo Salvalaglio

Version 3 posted 25 June 2024

505

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Materials Science

Working Paper

Stepwise kinetics of the Early-Stage Nucleation in Chiral Perovskites via Ab Initio Molecular Dynamics and Free- Energy Calculations

Adriana Pietropaolo, Mariagrazia Fortino, Gioacchino Schifino, Matteo Salvalaglio

Version 1 posted 15 November 2024

117

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Theoretical and Computational Chemistry

Working Paper

Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models

Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Sheikh, Michael Shirts, Matteo Salvalaglio

Version 2 posted 27 November 2024

265

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Physical Chemistry

Working Paper

Solution Thermodynamics of L-Glutamic Acid Polymorphs from Finite-Sized Molecular Dynamics Simulations

Fabienne Bachtiger, Aliff Rahimee, Lunna Li, Matteo Salvalaglio

Version 2 posted 27 November 2024

361

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Physical Chemistry

Working Paper

Machine Learning Nucleation Collective Variables with Graph Neural Networks

Florian Dietrich, Xavier Rosas Advincula, Gianpaolo Gobbo, Michael Bellucci, Matteo Salvalaglio

Version 3 posted 06 October 2023

1,011

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Chemical Engineering and Industrial Chemistry

Working Paper

Understanding the effect of moderate concentration SDS on CO2 hydrates growth in the presence of THF

Xinrui Cai, Joshua Worley, Anh Phan, Matteo Salvalaglio, Carolyn Koh, Alberto Striolo

Version 1 posted 16 August 2023

248

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Chemical Engineering and Industrial Chemistry

Working Paper

Unveiling solvent effects on β-scissions through Metadynamics and Mean Force Integration

Francesco Serse, Antoniu Bjola, Matteo Salvalaglio, Matteo Pelucchi

Version 1 posted 10 April 2024

349

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1

Citations

Refine Search

25 results in Matteo Salvalaglio in Authors: Matteo Salvalaglio

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

Pharmaceutical Digital Design: From Chemical Structure through Crystal Polymorph to Conceptual Crystallization Process

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

Assessing the accuracy and efficiency of free energy differences obtained from reweighted flow-based probabilistic generative models

Stepwise kinetics of the Early-Stage Nucleation in Chiral Perovskites via Ab Initio Molecular Dynamics and Free- Energy Calculations

Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models

Solution Thermodynamics of L-Glutamic Acid Polymorphs from Finite-Sized Molecular Dynamics Simulations

Machine Learning Nucleation Collective Variables with Graph Neural Networks

Understanding the effect of moderate concentration SDS on CO2 hydrates growth in the presence of THF

Unveiling solvent effects on β-scissions through Metadynamics and Mean Force Integration

25 results in Authors: Matteo Salvalaglio