3.2(top 5%)
Impact Factor
3.4(top 5%)
extended IF
124(top 2%)
H-Index
5.4K
authors
10.8K
papers
245.4K
citations
3.9K
citing journals
81K
citing authors

Most Cited Articles of Computational Materials Science

TitleYearCitations
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set199641.7K
A fast and robust algorithm for Bader decomposition of charge density20065.9K
First-principles computation of material properties: the ABINIT software project20022.6K
MOLCAS: a program package for computational chemistry20031.6K
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis20131.4K
Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale20031.4K
Solid state calculations using WIEN2k2003843
Systematic analysis of local atomic structure combined with 3D computer graphics1994833
A generalized synchronous transit method for transition state location2003828
High-throughput electronic band structure calculations: Challenges and tools2010822
Pseudopotentials for high-throughput DFT calculations2014739
Pseudopotentials periodic table: From H to Pu2014670
Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites2007611
A high-throughput infrastructure for density functional theory calculations2011609
Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study2004594
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations2012583
AFLOW: An automatic framework for high-throughput materials discovery2012581
Constitutive modeling for elevated temperature flow behavior of 42CrMo steel2008461
A review on the application of nonlocal elastic models in modeling of carbon nanotubes and graphenes2012431
Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds2003425
High strain rate fracture and C-chain unraveling in carbon nanotubes1997417
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure2008400
Numerical simulation of temperature field and residual stress in multi-pass welds in stainless steel pipe and comparison with experimental measurements2006399
Seeing auxetic materials from the mechanics point of view: A structural review on the negative Poisson’s ratio2012384
Overcoming the doping bottleneck in semiconductors2004377