Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals

New insights into phase distribution, phase composition and disorder in Y2(Zr,Sn)2O7 ceramics from NMR spectroscopy

(2015) Sharon E. Ashbrook et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Direct evidence of Lowenstein's rule violation in swelling high-charge micas

(2014) E. Pavón et al.   CHEMICAL COMMUNICATIONS

Solid-State NMR and Raman Spectroscopy To Address the Local Structure of Defects and the Tricky Issue of the Cu/Zn Disorder in Cu-Poor, Zn-Rich CZTS Materials

(2014) Michaël Paris et al.   INORGANIC CHEMISTRY

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1−xPO4

(2014) Fiona C. Strobridge et al.   Journal of Materials Chemistry A

Topological, Geometric, and Chemical Order in Materials: Insights from Solid-State NMR

(2013) Dominique Massiot et al.   ACCOUNTS OF CHEMICAL RESEARCH

Exploiting Periodic First-Principles Calculations in NMR Spectroscopy of Disordered Solids

(2013) Sharon E. Ashbrook et al.   ACCOUNTS OF CHEMICAL RESEARCH

Investigating Local Structure in Layered Double Hydroxides with17O NMR Spectroscopy

(2013) Li Zhao et al.   ADVANCED FUNCTIONAL MATERIALS

Efficient stochastic generation of special quasirandom structures

(2013) A. van de Walle et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Considerable Improvement of Long-Persistent Luminescence in Germanium and Tin Substituted ZnGa2O4

(2013) Mathieu Allix et al.   CHEMISTRY OF MATERIALS

Synthesis and Structure Determination of CaSi1/3B2/3O8/3: A New Calcium Borosilicate

(2013) Emmanuel Véron et al.   INORGANIC CHEMISTRY

On the use of symmetry in configurational analysis for the simulation of disordered solids

(2013) Sami Mustapha et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Multinuclear (67Zn, 119Sn and 65Cu) NMR spectroscopy – an ideal technique to probe the cationic ordering in Cu2ZnSnS4 photovoltaic materials

(2013) Léo Choubrac et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

(2012) Christian Bonhomme et al.   CHEMICAL REVIEWS

Elucidation of the Al/Si Ordering in Gehlenite Ca2Al2SiO7 by Combined 29Si and 27Al NMR Spectroscopy/Quantum Chemical Calculations

(2012) Pierre Florian et al.   CHEMISTRY OF MATERIALS

New Insights into the Molecular Structures, Compositions, and Cation Distributions in Synthetic and Natural Montmorillonite Clays

(2012) Sylvian Cadars et al.   CHEMISTRY OF MATERIALS

Generating derivative structures at a fixed concentration

(2012) Gus L.W. Hart et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations

(2012) Raphaële J. Clément et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemical structures of hydrazine-treated graphene oxide and generation of aromatic nitrogen doping

(2012) Sungjin Park et al.   Nature Communications

Identification and Quantification of Defects in the Cation Ordering in Mg/Al Layered Double Hydroxides

(2011) Sylvian Cadars et al.   CHEMISTRY OF MATERIALS

CIF2Cell: Generating geometries for electronic structure programs

(2011) Torbjörn Björkman   COMPUTER PHYSICS COMMUNICATIONS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Tetrahedral Atom Ordering in a Zeolite Framework: A Key Factor Affecting Its Physicochemical Properties

(2011) Jiho Shin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids

(2011) Thibault Charpentier   SOLID STATE NUCLEAR MAGNETIC RESONANCE

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Vacancy ordering and electronic structure of γ-Fe2O3(maghemite): a theoretical investigation

(2010) Ricardo Grau-Crespo et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Multinuclear NMR of CaSiO3 glass: simulation from first-principles

(2010) Alfonso Pedone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure of Ga-, In-, and Tl-doped PbTe: A supercell study of the impurity bands

(2008) Khang Hoang et al.   PHYSICAL REVIEW B

Investigation of band inversion in (Pb,Sn)Te alloys usingab initiocalculations

(2008) Xing Gao et al.   PHYSICAL REVIEW B

Mg/Al Ordering in Layered Double Hydroxides Revealed by Multinuclear NMR Spectroscopy

(2008) P. J. Sideris et al.   SCIENCE