10.9(top 1%)
Impact Factor
11.7(top 1%)
extended IF
60(top 7%)
H-Index
1.4K
authors
736
papers
19.6K
citations
1.1K
citing journals
15.8K
citing authors

Most Cited Articles of Npj Computational Materials

TitleYearCitations
The ReaxFF reactive force-field: development, applications and future directions2016858
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies2015670
Machine learning in materials informatics: recent applications and prospects2017635
Recent advances and applications of machine learning in solid-state materials science2019631
Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries2018589
A general-purpose machine learning framework for predicting properties of inorganic materials2016558
Computational understanding of Li-ion batteries2016299
On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective2016290
Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study2018269
A review of oxygen reduction mechanisms for metal-free carbon-based electrocatalysts2019257
A strategy to apply machine learning to small datasets in materials science2018218
Precision and efficiency in solid-state pseudopotential calculations2018181
Plasmon-enhanced light–matter interactions and applications2019176
New frontiers for the materials genome initiative2019171
Machine learning modeling of superconducting critical temperature2018170
Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design2019158
Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys2019155
A universal strategy for the creation of machine learning-based atomistic force fields2017155
Autonomy in materials research: a case study in carbon nanotube growth2016146
Statistical variances of diffusional properties from ab initio molecular dynamics simulations2018143
Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond2016142
Computationally predicted energies and properties of defects in GaN2017141
Machine learning enabled autonomous microstructural characterization in 3D samples2020137
Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI3 and CrGeTe3 monolayers2018126
Solving the electronic structure problem with machine learning2019114