Reproducibility in density functional theory calculations of solids.
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Photocatalytic Water Splitting-The Untamed Dream: A Review of Recent AdvancesBig data need big theory tooComputational Screening of All Stoichiometric Inorganic Materials.Organic materials database: An open-access online database for data miningHigh-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory.Pressure induced elastic softening in framework aluminosilicate- albite (NaAlSi3O8).Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead.Highly Efficient Free Energy Calculations of the Fe Equation of State Using Temperature-Dependent Effective Potential Method.Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects.Toward high value sensing: monolayer-protected metal nanoparticles in multivariable gas and vapor sensors.Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography.Lattice thermal expansion and anisotropic displacements in š¶-sulfur from diffraction experiments and first-principles theory.Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3.Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering.High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites.Tree based machine learning framework for predicting ground state energies of molecules.Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.Instilling defect tolerance in new compounds.Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study.Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems.Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scale.Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.Molecular Crystal Engineering: Tuning Organic Semiconductor from p-type to n-type by Adjusting Their Substitutional Symmetry.Well-defined linear Au n (nā=ā2-4) chains encapsulated in SWCNTs: a DFT study.A new generation of effective core potentials for correlated calculations.Tuning the electronic and vibrational properties of Sn2P2Se6 and Pb2P2S6 crystals and their metallization under high pressure.Visualising crystal packing interactions in solid-state NMR: Concepts and applications.A DFT study of the effect of SO4 groups on the properties of TiO2 nanoparticles.Entropic contributions enhance polarity compensation for CeO2(100) surfaces.Quantum and isotope effects in lithium metal.A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance.The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory.Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum MonteĀ Carlo Simulations.Interactions of calcium with the external surfaces of fullerenes and endofullerenes doped with radioactive sodium iodide.Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions.Implications of bond disorder in a S=1 kagome lattice.Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations.Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles.Modelling the structure of Zr-rich Pb(Zr1-xTix)O3, x = 0.4 by a multiphase approach.
P2860
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P2860
Reproducibility in density functional theory calculations of solids.
description
2016 nĆ® lÅ«n-bĆ»n
@nan
2016幓ć®č«ę
@ja
2016幓č«ę
@yue
2016幓č«ę
@zh-hant
2016幓č«ę
@zh-hk
2016幓č«ę
@zh-mo
2016幓č«ę
@zh-tw
2016幓č®ŗę
@wuu
2016幓č®ŗę
@zh
2016幓č®ŗę
@zh-cn
name
Reproducibility in density functional theory calculations of solids.
@ast
Reproducibility in density functional theory calculations of solids.
@en
type
label
Reproducibility in density functional theory calculations of solids.
@ast
Reproducibility in density functional theory calculations of solids.
@en
prefLabel
Reproducibility in density functional theory calculations of solids.
@ast
Reproducibility in density functional theory calculations of solids.
@en
P2093
P50
P356
P1433
P1476
Reproducibility in density functional theory calculations of solids.
@en
P2093
Alexandre Tkatchenko
Andris Gulans
Daniel Jones
Diana IuÅan
Dominik B Jochym
E K U Gross
Emine KĆ¼Ć§Ć¼kbenli
Francesca Tavazza
FranƧois Gygi
FranƧois Jollet
P304
P356
10.1126/SCIENCE.AAD3000
P407
P50
P577
2016-03-01T00:00:00Z