Construction of high accuracy machine learning interatomic potential for surface/interface of nanomaterials—A review
The inherent discontinuity and unique dimensional attributes of nanomaterial surfaces and
interfaces bestow them with various exceptional properties. These properties, however, also …
interfaces bestow them with various exceptional properties. These properties, however, also …
Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials
GJO Beran - Chemical Science, 2023 - pubs.rsc.org
The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …
The first-principles phase diagram of monolayer nanoconfined water
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …
in geology and biology. However, the properties of nanoscale water can be substantially …
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges
Nucleation is the initial step in the formation of crystalline materials from solutions. Various
factors, such as environmental conditions, composition, and external fields, can influence its …
factors, such as environmental conditions, composition, and external fields, can influence its …
A hybrid machine learning approach for structure stability prediction in molecular co-crystal screenings
Co-crystals are a highly interesting material class as varying their components and
stoichiometry in principle allows tuning supramolecular assemblies toward desired physical …
stoichiometry in principle allows tuning supramolecular assemblies toward desired physical …
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide
range of technological applications. However, predicting these quantities at first-principles …
range of technological applications. However, predicting these quantities at first-principles …
Free energy predictions for crystal stability and synthesisability
What is the likelihood that a hypothetical material—the combination of a composition and
crystal structure—can be formed? Underpinning the reliability of predictions for local or …
crystal structure—can be formed? Underpinning the reliability of predictions for local or …
How accurate are simulations and experiments for the lattice energies of molecular crystals?
Molecular crystals play a central role in a wide range of scientific fields, including
pharmaceuticals and organic semiconductor devices. However, they are challenging …
pharmaceuticals and organic semiconductor devices. However, they are challenging …
Hybrid classical/machine-learning force fields for the accurate description of molecular condensed-phase systems
Electronic structure methods offer in principle accurate predictions of molecular properties,
however, their applicability is limited by computational costs. Empirical methods are …
however, their applicability is limited by computational costs. Empirical methods are …
Improving sample and feature selection with principal covariates regression
Selecting the most relevant features and samples out of a large set of candidates is a task
that occurs very often in the context of automated data analysis, where it improves the …
that occurs very often in the context of automated data analysis, where it improves the …