Search

Physical Chemistry

Working Paper

On the Polymorph-Selective Role of Hydrogen Bonding and π - π Stacking in Para-Aminobenzoic Acid Solutions

Raitis Bobrovs, Laura Drunka, Andrievis Auseklis Auzins, Kristaps Jaudzems, Matteo Salvalaglio

Version 1 posted 14 September 2020

362

Downloads

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

Downloads

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

Downloads

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

Downloads

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

Downloads

1

Citations

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

Downloads

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

897

Downloads

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

Downloads

Physical Chemistry

Working Paper

Identifying conformational isomers of organic molecules in solution via unsupervised clustering

Veselina Marinova, Laurence Dodd, Song-Jun Lee, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

Version 3 posted 13 April 2021

813

Downloads

Physical Chemistry

Working Paper

On the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets

Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

Version 2 posted 22 March 2022

223

Downloads

Refine Search

25 results in Matteo Salvalaglio in Authors: Matteo Salvalaglio

On the Polymorph-Selective Role of Hydrogen Bonding and π - π Stacking in Para-Aminobenzoic Acid Solutions

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

Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models

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

Machine Learning Nucleation Collective Variables with Graph Neural Networks

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

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

Identifying conformational isomers of organic molecules in solution via unsupervised clustering

On the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets

25 results in Authors: Matteo Salvalaglio