PyDEF 2.0: An Easy to Use Post-treatment Software for Publishable Charts Featuring a Graphical User Interface

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

(2018) Danny Broberg et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab initio calculations of the electronic structure and specific optical features of β-LiNH 4 SO 4 single crystals

(2018) M.Ya. Rudysh et al.   PHYSICA B-CONDENSED MATTER

β-In2S3 for photovoltaic devices: investigation of the native point defects with ab initio first-principle calculations

(2018) Adrien Stoliaroff et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density functional theory study of dopant effect on formation energy of intrinsic point defects in germanium crystals

(2017) S. Yamaoka et al.   JOURNAL OF CRYSTAL GROWTH

Optical properties of pure and doped PVA:PEO based solid polymer blend electrolytes: two methods for band gap study

(2017) Shujahadeen B. Aziz et al.   JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Role of surface defects in catalytic properties of CeO 2 nanoparticles towards oxygen reduction reaction

(2017) K. Sudarshan et al.   MATERIALS CHEMISTRY AND PHYSICS

PyFREC: Software for Förster electronic coupling evaluation in molecular fragments

(2016) Dmytro Kosenkov   JOURNAL OF COMPUTATIONAL CHEMISTRY

ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data

(2016) Gunter Hermann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

PyGlobal: A toolkit for automated compilation of DFT-based descriptors

(2016) Shilpa R. Nath et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of oxygen substitution on the optoelectronic properties of the ternary ZnSe 1-x O x alloys

(2016) I. Sekkiou et al.   OPTIK

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

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

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

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

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

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

J-ICE: a newJmolinterface for handling and visualizing crystallographic and electronic properties

(2010) Pieremanuele Canepa et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principle calculation of the optical properties of zinc-blende Zn1−xCdxSySe1−y

(2009) A. Boukortt et al.   PHYSICA B-CONDENSED MATTER

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

(2007) Marc Torrent et al.   COMPUTATIONAL MATERIALS SCIENCE