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Computational Materials Science

Known as: Computational Materials Science (journal) 
Computational Materials Science is a monthly peer-reviewed scientific journal published by Elsevier. It was established in October 1992. The editors… 
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Papers overview

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Highly Cited
2018
Highly Cited
2018
PySCF: the Python‐based simulations of chemistry framework
Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic structure platform designed from the… 
Highly Cited
2015
Highly Cited
2015
AiiDA: Automated Interactive Infrastructure and Database for Computational Science
Review
2014
Review
2014
Dirac materials
A wide range of materials, like d-wave superconductors, graphene, and topological insulators, share a fundamental similarity… 
Highly Cited
2013
Highly Cited
2013
Introduction to Computational Materials Science: Fundamentals to Applications
Part I. Some Basics: 1. Materials modelling and simulation 2. The random walk model 3. Simulation of finite systems Part II… 
Highly Cited
2012
Highly Cited
2012
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Highly Cited
2012
Highly Cited
2012
Role of self-trapping in luminescence and p -type conductivity of wide-band-gap oxides
We investigate the behavior of holes in the valence band of a range of wide-band-gap oxides including ZnO, MgO, In2O3 ,G a2O3 ,A… 
Review
2003
Review
2003
Mechanical behavior of nanocrystalline metals and alloys
Highly Cited
2002
Highly Cited
2002
On abnormal subgrain growth and the origin of recrystallization nuclei
Highly Cited
1998
Highly Cited
1998
Computational Materials Science: The Simulation of Materials Microstructures and Properties
INTRODUCTION AND FUNDAMENTALS. Modeling and Simulation in Materials Science. Fundamentals and Solution of Differential Equations… 
Highly Cited
1998
Highly Cited
1998
STRINGLIKE COOPERATIVE MOTION IN A SUPERCOOLED LIQUID
Department of Applied Mathematics, University of Western Ontario, London, Ontario N6A 5B7, Canada(February 1, 2008)A large-scale… 
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