LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

Exploring Chemical Bonding in Phase-Change Materials with Orbital-Based Indicators

(2019) Philipp M. Konze et al.   Physica Status Solidi-Rapid Research Letters

Achieving band convergence by tuning the bonding ionicity in n‐type Mg 3 Sb 2

(2019) Xin Sun et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

High-Throughput Screening for Advanced Thermoelectric Materials: Diamond-Like ABX2 Compounds

(2019) Ruoxi Li et al.   ACS Applied Materials & Interfaces

High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

(2019) Wei Chen et al.   npj Computational Materials

Quantum-Chemical Study of the FeNCN Conversion-Reaction Mechanism in Lithium- and Sodium-Ion Batteries

(2019) Kaixuan Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Towards an atomistic understanding of disordered carbon electrode materials

(2018) Volker L. Deringer et al.   CHEMICAL COMMUNICATIONS

Gold with +4 and +6 Oxidation States in AuF4 and AuF6

(2018) Jianyan Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum-mechanical condensed matter simulations with CRYSTAL

(2018) Roberto Dovesi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Chemical Bonding of Crystalline LnB6 (Ln = La–Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes

(2018) Wan-Lu Li et al.   INORGANIC CHEMISTRY

Cationic Pb2 Dumbbells Stabilized in the Highly Covalent Lead Nitridosilicate Pb2 Si5 N8

(2018) Philipp Bielec et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First-Principles Chemical Bonding Study of Manganese Carbodiimide, MnNCN, As Compared to Manganese Oxide, MnO

(2017) Ryky Nelson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advanced capabilities for materials modelling with Quantum ESPRESSO

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

Mechanistic insights into sodium storage in hard carbon anodes using local structure probes

(2016) Joshua M. Stratford et al.   CHEMICAL COMMUNICATIONS

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

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

Increased Back-Bonding Explains Step-Edge Reactivity and Particle Size Effect for CO Activation on Ru Nanoparticles

(2016) Lucas Foppa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Accurate and efficient algorithm for Bader charge integration

(2011) Min Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-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