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 …
Reactivity of Ti (iv) species hosted in TS-1 towards H 2 O 2–H 2 O solutions investigated by ab initio cluster and periodic approaches combined with experimental …
This work is intended to underline how the most-advanced experimental and theoretical
physical chemistry tools must be used synergistically to understand the reactivity of Ti …
physical chemistry tools must be used synergistically to understand the reactivity of Ti …
CRYSTAL14: A program for the ab initio investigation of crystalline solids
R Dovesi, R Orlando, A Erba, CM Zicovich‐Wilson… - 2014 - Wiley Online Library
The capabilities of the Crystal14 program are presented, and the improvements made with
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …
Disclosing the complex structure of UiO-66 metal organic framework: a synergic combination of experiment and theory
Through a combined use of experimental and theoretical approaches such as XRPD,
EXAFS, IR, and UV− vis spectroscopies and ab initio periodic DFT calculations, we report a …
EXAFS, IR, and UV− vis spectroscopies and ab initio periodic DFT calculations, we report a …
H 2 storage in isostructural UiO-67 and UiO-66 MOFs
The recently discovered UiO-66/67/68 class of isostructural metallorganic frameworks
(MOFs)[JH Cavka et al. J. Am. Chem. Soc., 2008, 130, 13850] has attracted great interest …
(MOFs)[JH Cavka et al. J. Am. Chem. Soc., 2008, 130, 13850] has attracted great interest …
Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study
The results of detailed calculations for bulk properties and the electronic structure of the
cubic phase of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals with …
cubic phase of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals with …
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
The problem of numerical accuracy in the calculation of vibrational frequencies of crystalline
compounds from the hessian matrix is discussed with reference to α‐quartz (SiO2) as a case …
compounds from the hessian matrix is discussed with reference to α‐quartz (SiO2) as a case …
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
The B3LYP method augmented with a damped empirical dispersion term (− f (R) C6/R6) is
shown to yield structures and cohesive energies, for a representative set of molecular …
shown to yield structures and cohesive energies, for a representative set of molecular …
Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set
The central‐zone vibrational spectrum of α‐quartz (SiO2) is calculated by building the
Hessian matrix numerically from the analytical gradients of the energy with respect to the …
Hessian matrix numerically from the analytical gradients of the energy with respect to the …
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory
L Maschio, B Kirtman, M Rérat, R Orlando… - The Journal of …, 2013 - pubs.aip.org
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed
Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory | The Journal of Chemical …
Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory | The Journal of Chemical …