Research Explorer

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Project

Molecular crystal structure prediction with computational multiscale methods

Outputs and Outcomes

Publications

The tale of HORTON : lessons learned in a decade of scientific software development

Matthew ChanToon VerstraelenAlireza TehraniMichelle RicherXiaotian Derrick YangTaewon David KimEsteban Vöhringer-MartinezFarnaz Heidar ZadehPaul W. Ayers

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials

Ruben GoeminneLouis VanduyfhuysVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions

Alireza TehraniJames S. M. AndersonDebajit ChakrabortyJuan I. Rodriguez‐HernandezDavid C. ThompsonToon VerstraelenPaul W. AyersFarnaz Heidar Zadeh

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Machine learning potentials for metal-organic frameworks using an incremental learning approach

Sander VandenhauteMaarten Cools-CeuppensSimon DeKeyserToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NPJ COMPUTATIONAL MATERIALS