Quantum‐mechanical condensed matter simulations with CRYSTAL
R Dovesi, A Erba, R Orlando… - Wiley …, 2018 - Wiley Online Library
The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
CRYSTAL23: A program for computational solid state physics and chemistry
The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …
realm of molecular quantum chemistry to the realm of solid state physics for many years …
B97-3c: A revised low-cost variant of the B97-D density functional method
A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
Extension and evaluation of the D4 London-dispersion model for periodic systems
We present an extension of the DFT-D4 model [J. Chem. Phys., 2019, 150, 154122] for
periodic systems. The main new ingredients are additional reference polarizabilities for …
periodic systems. The main new ingredients are additional reference polarizabilities for …
Binding energies of interstellar molecules on crystalline and amorphous models of water ice by ab initio calculations
In the denser and colder (≤ 20 K) regions of the interstellar medium (ISM), near-infrared
observations have revealed the presence of submicron-sized dust grains covered by several …
observations have revealed the presence of submicron-sized dust grains covered by several …
Nanoscale MXene interlayer and substrate adhesion for lubrication: a density functional theory study
Understanding the interlayer interaction at the nanoscale in two-dimensional (2D) transition
metal carbides and nitrides (MXenes) is important to improve their exfoliation/delamination …
metal carbides and nitrides (MXenes) is important to improve their exfoliation/delamination …
Accurate lattice energies for molecular crystals from experimental crystal structures
Using four different benchmark sets of molecular crystals, we establish the level of
confidence for lattice energies estimated using CE-B3LYP model energies and experimental …
confidence for lattice energies estimated using CE-B3LYP model energies and experimental …
Physisorption of water on graphene: Subchemical accuracy from many-body electronic structure methods
Wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties,
which could be exploited by emerging technologies. However, progress is limited by lack of …
which could be exploited by emerging technologies. However, progress is limited by lack of …
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 …
Nonlocal van der Waals functionals for solids: Choosing an appropriate one
The nonlocal van der Waals (NL-vdW) functionals [M. Dion, Phys. Rev. Lett. 92, 246401
(2004) PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401] are being applied more and …
(2004) PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401] are being applied more and …