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 …
Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
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 …
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …
proposed to efficiently compute structures and interaction energies in large chemical …
BSSE‐correction scheme for consistent gaussian basis sets of double‐and triple‐zeta valence with polarization quality for solid‐state calculations
Revised versions of our published pob‐TZVP [Peintinger, MF; Oliveira, DV and Bredow, T.,
J. Comput. Chem., 2013, 34 (6), 451–459.] and unpublished pob‐DZVP basis sets, denoted …
J. Comput. Chem., 2013, 34 (6), 451–459.] and unpublished pob‐DZVP basis sets, denoted …
First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
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 …
Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents
Abstract Fludarabine (FA) and Clofarabine (FCA) two novel drugs are studied
experimentally and theoretically. The solvation free energies of FA and FCA molecules have …
experimentally and theoretically. The solvation free energies of FA and FCA molecules have …
Conformational Energy Benchmark for Longer n-Alkane Chains
We present the first benchmark set focusing on the conformational energies of highly
flexible, long n-alkane chains, termed ACONFL. Unbranched alkanes are ubiquitous …
flexible, long n-alkane chains, termed ACONFL. Unbranched alkanes are ubiquitous …
Accurate modeling of organic molecular crystals by dispersion-corrected density functional tight binding (DFTB)
The ambitious goal of organic crystal structure prediction challenges theoretical methods
regarding their accuracy and efficiency. Dispersion-corrected density functional theory (DFT …
regarding their accuracy and efficiency. Dispersion-corrected density functional theory (DFT …