CRYSTAL14: A program for theab initioinvestigation of crystalline solids
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Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesStrong and Anomalous Thermal Expansion Precedes the Thermosalient Effect in Dynamic Molecular Crystals.Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystalsReal-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems.Growth of Epitaxial Oxide Thin Films on Graphene.Crystal structure of dirubidium hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison.Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparisonSubsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2.Mode-selective vibrational modulation of charge transport in organic electronic devices.Quantitative analysis of intermolecular interactions in orthorhombic rubrene.Putting pressure on aromaticity along with in situ experimental electron density of a molecular crystalNovel Stable Compounds in the C-H-O Ternary System at High PressureWafer-scale two-dimensional semiconductors from printed oxide skin of liquid metals.Structure and electronic properties of MoVO type mixed-metal oxides - a combined view by experiment and theory.The unique Raman fingerprint of boron nitride substitution patterns in graphene.Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity.A new β-CdTeO3 polymorph with a structure related to α-CdTeO3.First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.Hydrogen positions in single nanocrystals revealed by electron diffraction.Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange.The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination.Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods.Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.NOUF6 Revisited: A Comprehensive Study of a Hexafluoridouranate(V) Salt.Calculation of the dynamic first electronic hyperpolarizability β(-ω(σ); ω(1), ω(2)) of periodic systems. Theory, validation, and application to multi-layer MoS2.Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.Chemical bonding and electronic localization in a Ga(I) amide.Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs.Predicting hidden bulk phases from surface phases in bilayered Sr3Ru2O7First-principles calculations on Fe-Pt nanoclusters of various morphologies.A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.Synthesis, structural characterization, and physical properties of Cs2Ga2S5, and redetermination of the crystal structure of Cs2S6.On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques.2D MoS2 PDMS Nanocomposites for NO2 Separation.Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of ⁴He nanodroplets on surfaces: ⁴He/graphene.Intermolecular electron transfer from intramolecular excitation and coherent acoustic phonon generation in a hydrogen-bonded charge-transfer solid.Elucidating the impact of A-site cation change on photocatalytic H2 and O2 evolution activities of perovskite-type LnTaON2 (Ln = La and Pr).Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.Ionic Liquid Induced Band Shift of Titanium Dioxide.
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CRYSTAL14: A program for theab initioinvestigation of crystalline solids
description
im März 2014 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 2014
@uk
name
CRYSTAL14: A program for theab initioinvestigation of crystalline solids
@en
CRYSTAL14: A program for theab initioinvestigation of crystalline solids
@nl
type
label
CRYSTAL14: A program for theab initioinvestigation of crystalline solids
@en
CRYSTAL14: A program for theab initioinvestigation of crystalline solids
@nl
prefLabel
CRYSTAL14: A program for theab initioinvestigation of crystalline solids
@en
CRYSTAL14: A program for theab initioinvestigation of crystalline solids
@nl
P2093
P2860
P50
P356
P1476
CRYSTAL14: A program for theab initioinvestigation of crystalline solids
@en
P2093
Bernard Kirtman
Marco De La Pierre
Matteo Ferrabone
Mauro Causà
Philippe D'Arco
Roberto Dovesi
Roberto Orlando
P2860
P304
P356
10.1002/QUA.24658
P50
P577
2014-03-11T00:00:00Z