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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… Expand
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Papers overview

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Review
2018
Review
2018
Defect engineering in photocatalytic materials
Abstract Defect engineering in photocatalytic materials has been proven as a versatile approach to maneuver their performance in… Expand
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Highly Cited
2015
Highly Cited
2015
AiiDA: Automated Interactive Infrastructure and Database for Computational Science
Abstract Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts… Expand
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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… Expand
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Highly Cited
2012
Highly Cited
2012
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
We present the Python Materials Genomics (pymatgen) library, a robust, open-source Python library for materials analysis. A key… Expand
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Highly Cited
2011
Highly Cited
2011
Computational Materials Science: An Introduction
Introduction Computational materials science Methods in computational materials science Computers Molecular Dynamics Introduction… Expand
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Highly Cited
2008
Highly Cited
2008
Challenges in computational materials science: Multiple scales, multi-physics and evolving discontinuities
Novel experimental possibilities together with improvements in computer hardware as well as new concepts in computational… Expand
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Highly Cited
2002
Highly Cited
2002
Computational Materials Science 25
 
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Highly Cited
2002
Highly Cited
2002
On abnormal subgrain growth and the origin of recrystallization nuclei
Abnormal subgrain growth has been proposed as the nucleation mechanism for recrystallization. To test this hypothesis, Monte… Expand
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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… Expand
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Highly Cited
1997
Highly Cited
1997
DYNAMICAL HETEROGENEITIES IN A SUPERCOOLED LENNARD-JONES LIQUID
We present the results of a molecular dynamics computer simulation study in which we investigate whether a supercooled Lennard… Expand
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