r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …
Furness and co-workers is used to construct an efficient composite electronic-structure …
MACE-OFF23: Transferable machine learning force fields for organic molecules
Classical empirical force fields have dominated biomolecular simulation for over 50 years.
Although widely used in drug discovery, crystal structure prediction, and biomolecular …
Although widely used in drug discovery, crystal structure prediction, and biomolecular …
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
Molecular crystals are important for many applications, including energetic materials,
organic semiconductors, and the development and commercialization of pharmaceuticals …
organic semiconductors, and the development and commercialization of pharmaceuticals …
A short review of current computational concepts for high-pressure phase transition studies in molecular crystals
DA Rychkov - Crystals, 2020 - mdpi.com
High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this
work, basic computational concepts for high-pressure phase transition studies in molecular …
work, basic computational concepts for high-pressure phase transition studies in molecular …
The seventh blind test of crystal structure prediction: structure generation methods
A seventh blind test of crystal structure prediction was organized by the Cambridge
Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon …
Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon …
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 …
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 …
[HTML][HTML] The seventh blind test of crystal structure prediction: structure ranking methods
A seventh blind test of crystal structure prediction has been organized by the Cambridge
Crystallographic Data Centre. The results are presented in two parts, with this second part …
Crystallographic Data Centre. The results are presented in two parts, with this second part …
Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals
We assess the performance of different dispersion models for several popular density
functionals across a diverse set of noncovalent systems, ranging from the benzene dimer to …
functionals across a diverse set of noncovalent systems, ranging from the benzene dimer to …
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 …