Computational Materials Science

Title Publication Date Language Citations
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set1996/07/01English53,665
A fast and robust algorithm for Bader decomposition of charge density2006/06/01English7,607
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis2013/02/01English2,328
Pseudopotentials periodic table: From H to Pu2014/12/01English1,164
Pseudopotentials for high-throughput DFT calculations2014/01/01English1,074
High-throughput electronic band structure calculations: Challenges and tools2010/08/01English1,072
Systematic analysis of local atomic structure combined with 3D computer graphics1994/03/01English1,025
AFLOW: An automatic framework for high-throughput materials discovery2012/06/01English865
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations2012/06/01English755
A high-throughput infrastructure for density functional theory calculations2011/06/01English753
Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study2004/02/01English674
Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites2007/04/01English654
Constitutive modeling for elevated temperature flow behavior of 42CrMo steel2008/05/01English518
An improved prediction of residual stresses and distortion in additive manufacturing2017/01/01English486
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure2008/04/01English464
Numerical simulation of temperature field and residual stress in multi-pass welds in stainless steel pipe and comparison with experimental measurements2006/09/01English461
Band structure diagram paths based on crystallography2017/02/01English460
Seeing auxetic materials from the mechanics point of view: A structural review on the negative Poisson’s ratio2012/06/01English459
Overcoming the doping bottleneck in semiconductors2004/08/01English444
Matminer: An open source toolkit for materials data mining2018/09/01English437
A review on the application of nonlocal elastic models in modeling of carbon nanotubes and graphenes2012/01/01English431
DAMASK – The Düsseldorf Advanced Material Simulation Kit for modeling multi-physics crystal plasticity, thermal, and damage phenomena from the single crystal up to the component scale2019/02/01English412
Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems2010/06/01English380
Thermo-mechanical analysis of Wire and Arc Additive Layer Manufacturing process on large multi-layer parts2011/12/01English376
An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO22016/03/01English360
Interatomic potential for Si–O systems using Tersoff parameterization2007/04/01English357
AiiDA: automated interactive infrastructure and database for computational science2016/01/01English353
Active learning of linearly parametrized interatomic potentials2017/12/01English351
Mechanical properties of the hexagonal boron nitride monolayer: Ab initio study2012/04/01English350
First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al2010/02/01English348