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Subfield of materials science
sub-field of computational materials science is integrated computational materials engineering (ICME), which seeks to use computational results and methods
Computational materials science
Computational_materials_science
Research of materials
& Materials Society Science portal Engineering portal Bio-based material Bioplastic Forensic materials engineering List of computational materials science
Materials_science
Academic journal
Computational Materials Science is a monthly peer-reviewed scientific journal published by Elsevier. It was established in October 1992. The editor-in-chief
Computational Materials Science (journal)
Computational_Materials_Science_(journal)
Software used for simulations and modeling in materials science
of computational physics software List of computational chemistry software List of emerging materials science technologies List of materials science journals
List of materials science software
List_of_materials_science_software
Specialist field of computer science
Computational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science, and more specifically
Computational_science
Materials Scientist
and academic specializing in computational materials science and engineering. He is a Trustee Professor of Materials Science and NanoEngineering at Rice
Geoffroy_Hautier
Integrated Computational Materials Engineering (ICME) is an approach to design products, the materials that comprise them, and their associated materials processing
Integrated computational materials engineering
Integrated_computational_materials_engineering
Set of problem-solving methods
Computational thinking refers to the thought processes involved in formulating problems so their solutions can be represented as computational steps and
Computational_thinking
Annual Review of Materials Research APL Materials Bulletin of Materials Science Carbon Chemistry of Materials Computational Materials Science Crystal Growth
List of materials science journals
List_of_materials_science_journals
Mathematical model of a complex system
A computational model uses computers to simulate and study complex systems in various fields of computational science, spanning from physics, engineering
Computational_model
Japanese scientific research university
of Biomaterials Center, Superconducting Materials Center, Computational Materials Science Center and Materials Information Technology Station [citation
National Institute for Materials Science
National_Institute_for_Materials_Science
American materials scientist and researcher
Advancement of Science (AAAS) and the American Physical Society (APS). She has served as editor-in-chief of the journal Computational Materials Science since 2014
Susan_Sinnott
American scientist
27, 1989) is an American physicist and computational material scientist. She is a Professor of Physical Sciences and Electrical and Computer Engineering
Prineha_Narang
Computational materials scientist and condensed-matter physicist
for computational materials science and they application to data-intensive materials discovery: AiiDA for workflows and provenance and the Materials Cloud
Nicola_Marzari
American materials scientist and engineer
application of a computational materials science approach to understand functional material properties in biological and synthetic materials, specifically
Markus_J._Buehler
development, and discovery of materials. The term "materials informatics" is frequently used interchangeably with "data science", "machine learning", and
Materials_informatics
Means of describing a crystal structure
"The AFLOW Library of Crystallographic Prototypes: Part 1". Computational Materials Science. 136: S1-S828. arXiv:1806.07864. doi:10.1016/j.commatsci.2017
Pearson_symbol
American materials scientist and engineer
Materials Science and Engineering at the University of Tennessee, Knoxville. He is known for his research in computational materials science, multiscale
Mohsen_Asle_Zaeem
Book by Stephen Wolfram
"new kind of science" is the study of simple abstract rules—essentially, elementary computer programs. In almost any class of a computational system, one
A_New_Kind_of_Science
head of the Computational Materials Science Group at Daresbury Laboratory. In 2000 he became the Professor of Computational Materials Science at Imperial
Nicholas_Harrison_(physicist)
Physicist and professor at Howard University
Applied Sciences at Harvard University. He is recognized for his research contributions to computational materials science and computational chemistry
Steven_Richardson_(physicist)
American life sciences company
company that specializes in developing computational tools and software for drug discovery and materials science. Schrödinger's software is used by pharmaceutical
Schrödinger,_Inc.
Chemical physicist
is an expert in computational density functional theory in chemical physics, and its application in computational materials science predicting the bulk
Adrienn_Ruzsinszky
Interface between statistics and computer science
enabled by using computational methods. It is the area of computational science (or scientific computing) specific to the mathematical science of statistics
Computational_statistics
Academic journal
year. The journal covers computational materials science including properties, structure, and behavior of all classes of materials at scales from the atomic
Modelling and Simulation in Materials Science and Engineering
Modelling_and_Simulation_in_Materials_Science_and_Engineering
American computer scientist
Clarkson University in 1987. He has contributed to research in computational materials science, particularly on Marangoni Effect in solidification processes
Thomas_Zacharia
Branch of thermodynamics
Computational thermodynamics is the use of computers to simulate thermodynamic problems specific to materials science, particularly used in the construction
Computational_thermodynamics
Functions for calculating potential energy
dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties. Examples
Interatomic_potential
Theoretical chemist (born 1971)
is a theoretical chemist, Professor of Computational Materials Science at the Otto Schott Institute of Materials Research at the Friedrich Schiller University
Marek_Sierka
Educational programs combining academic and technical skills for workforce preparation
simulator video games, aircraft design process. Computational materials science - materials informatics, computational thermodynamics, molecular dynamics, molecule
Career and technical education
Career_and_technical_education
programs Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.2 pg 334, Crystal CRYSTAL Computational Materials Science Group
CRYSTAL_(software)
material choices. Several challenges span multiple material classes and applications: Multiscale modeling: Developing computational materials science
Energy_materials
British materials scientist and engineer
within computational materials science, specifically mesoscale methods and microstructure evolution. "One crystal out of many", Anthony Rollett, Science 362
Anthony_Rollett
recognized for her significant contributions in the field of computational materials science, particularly in its applications to catalysis, charge transport
Maytal_Caspary_Toroker
Technical university in Russia
include: Mathematics and Mechanics Physics Materials Science and Engineering Life Sciences Computational and Data Science and Engineering Engineering Systems
Skolkovo Institute of Science and Technology
Skolkovo_Institute_of_Science_and_Technology
Progress in Optics Computational Materials Science Computer Physics Communications International Journal of Modern Physics C (computational physics, physical
List_of_physics_journals
Scientific software framework
Science Foundation (NSF) focused on improving the reliability and reproducibility of molecular and multi-scale simulations in computational materials
Open Knowledgebase of Interatomic Models
Open_Knowledgebase_of_Interatomic_Models
German materials scientist (born 1965)
April 1965) is a German materials scientist and researcher, who has contributed significantly to the field of materials science. He is a professor at RWTH
Dierk_Raabe
Computational quantum mechanical modelling method to investigate electronic structure
functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry and materials science to investigate the electronic
Density_functional_theory
Singaporean Materials Scientist
He is known for his research in materials informatics., a field that integrates materials science with data science and artificial intelligence to accelerate
Shyue_Ping_Ong
Material made from a combination of two or more unlike substances
composite material (also composition material) is a material which is produced from two or more constituent materials. These constituent materials have notably
Composite_material
materials scientist, who is John Hasbrouck Van Vleck Professor of Pure and Applied Physics at Harvard University. Known for his work in computational
Efthimios_Kaxiras
Materials science in science fiction is the study of how materials science is portrayed in works of science fiction. The accuracy of the materials science
Materials science in science fiction
Materials_science_in_science_fiction
Finite element framework software
"Computational Materials Science - An object-oriented finite element framework for multiphysics phase field simulations". Computational Materials Science
MOOSE_(software)
Lists of software used in various branches of engineering
computational fluid dynamics software List of computational materials science software List of computational physics software List of computer-aided engineering
Lists_of_engineering_software
Disciplines into which the field of engineering is conventionally divided
Materials engineering is the application of material science and engineering principles to understand the properties of materials. Material science emerged
List_of_engineering_branches
Branch of biology
Computational biology refers to the use of techniques in computer science, data analysis, mathematical modeling and computational simulations to understand
Computational_biology
List of open-source physics engines List of computational materials science software List of computational physics journals List of computer-aided engineering
List of computational physics software
List_of_computational_physics_software
Alloy of aluminium and lithium
(L12) Structure". Naval Research Laboratory (NRL) Center for Computational Materials Science. 21 October 2004. Archived from the original on 6 April 2010
Aluminium–lithium_alloys
Robotic materials are composite materials that combine sensing, actuation, computation, and communication in a repeatable or amorphous pattern. Robotic
Robotic_materials
Calcium carbonate mineral
high-pressure: A contribution from first-principle simulations". Computational Materials Science. 212 111600. doi:10.1016/j.commatsci.2022.111600. hdl:11585/893023
Aragonite
Belgian–American scientist
high-throughput computational materials design, and in the development of novel lithium-ion battery technologies. He is co-founder of the Materials Project,
Gerbrand_Ceder
American materials scientist
calculations, computational materials design, and for founding the Open Quantum Materials Database (OQMD), a large open database of computed materials properties
Chris_Wolverton
Computer system simulating intelligence
In computer science, computational intelligence (CI) refers to concepts, paradigms, algorithms and implementations of systems that are designed to show
Computational_intelligence
American physicist
1944) is an Israeli/American computational physicist, the Fuller E. Callaway Professor of Computational Materials Science at the Georgia Institute of Technology
Uzi_Landman
Overview of and topical guide to engineering
engineering Materials engineering Amorphous metals Biomaterials engineering Casting Ceramic engineering Composite materials Computational materials science Corrosion
Outline_of_engineering
Technique to solve partial differential equations
neural networks for an alloy solidification benchmark problem". Computational Materials Science. 18 109687. arXiv:1912.09800. doi:10.1016/j.commatsci.2020
Physics-informed neural networks
Physics-informed_neural_networks
lodz.pl (in Polish). Retrieved 2026-07-26. Computational Mechanics of Composite Materials. Engineering Materials and Processes. London: Springer-Verlag.
Marcin Kamiński (professor of technical sciences)
Marcin_Kamiński_(professor_of_technical_sciences)
Mathematical model describing how an output of a function is computed given an input
In computer science, and more specifically in computability theory and computational complexity theory, a model of computation is a model that describes
Model_of_computation
Field of algorithmic training
Computational engineering is an emerging discipline that deals with the development and application of computational models for engineering, known as computational
Computational_engineering
Melting points of chemical mixtures
identify the liquidus and solidus in a binary phase diagram". Computational Materials Science. 186 110016. Elsevier BV. doi:10.1016/j.commatsci.2020.110016
Liquidus_and_solidus
Primitive cell in the reciprocal space lattice of crystals
electronic band structure calculations: Challenges and tools". Computational Materials Science. 49 (2): 299–312. arXiv:1004.2974. Bibcode:2010arXiv1004.2974S
Brillouin_zone
crystalline and amorphous materials. These strengthening mechanisms give engineers the ability to tailor the mechanical properties of materials to suit a variety
Strengthening mechanisms of materials
Strengthening_mechanisms_of_materials
Australian quantum physicist
January 2026 – via YouTube. "Computational Materials Science | 2020 Rising Stars in Computational Materials Science | ScienceDirect.com by Elsevier". www
Muhammad_Usman_(academic)
American materials scientist (born 1953)
she was elected to the National Academy of Sciences for contributions to computational materials science and in 2022 was elected to the National Academy
Anna_Balazs
(2002). "First-principles computation of material properties: the ABINIT software project". Computational Materials Science. 25 (3): 478. doi:10
ABINIT
Branch of the discipline of sociology
entered the vocabulary of computational sociology. A practical and well-known example is the construction of a computational model in the form of an "artificial
Computational_sociology
rendering software List of automotive engineering software List of computational materials science software Lists of engineering software List of mathematical
List of mechanical engineering software
List_of_mechanical_engineering_software
Degree to which a material under stress irreversibly deforms before failure
Element Analysis of Tensile Testing with Emphasis on Necking". Computational Materials Science. 41 (1): 63–69. doi:10.1016/j.commatsci.2007.03.002. Osovski
Ductility
Research unit at the University of Texas at Austin
and Computational Science Center for Quantum Materials Engineering Center for Scientific Machine Learning Center for Subsurface Modeling Computational Hydraulics
Oden Institute for Computational Engineering and Sciences
Oden_Institute_for_Computational_Engineering_and_Sciences
Academic journal
The Computational and Structural Biotechnology Journal is a peer-reviewed open-access scientific journal, published as part of the Science Partner Journal
Computational and Structural Biotechnology Journal
Computational_and_Structural_Biotechnology_Journal
Subfield of computer science and mathematics
game theory, machine learning, computational biology, computational economics, computational geometry, and computational number theory and algebra. Work
Theoretical_computer_science
Numerical simulations of physical problems via computers
Computational physics is the study and implementation of numerical analysis to solve problems in physics. Historically, computational physics was the
Computational_physics
Indian American physicist and chemist
for data-driven materials design and Materials informatics. He is also an associate editor of the journals npj Computational Materials and Scientific Data
Kamal_Choudhary
Italian physicist
member of CNR, Italy. She has been primarily interested in computational materials science and nanotechnologies, and she has been particularly active
Elisa_Molinari
Materials engineering company
integrated computational material engineering (ICME), which relies on physics-based models to predict the performance characteristics of materials. QuesTek
QuesTek_Innovations
Type of crystal structure
Antiperovskite Compounds "Cubic Perovskite Structure". Center for Computational Materials Science. U.S. Naval Research Laboratory. Archived from the original
Perovskite_(structure)
Concept proposed by Stephen Wolfram
Computational irreducibility suggests certain computational processes cannot be simplified and the only way to determine the outcome of a process is to
Computational_irreducibility
Methods of storing hydrogen for later use
H2 on aluminum-based metal-organic frameworks: A computational study". Computational Materials Science. 126: 176–181. doi:10.1016/j.commatsci.2016.09.039
Hydrogen_storage
Mathematical field
materials science and physics communities with a bottom-up approach. Each had different programs that tried to unify computational efforts, materials
Multiscale_modeling
Repeating unit formed by the vectors spanning the points of a lattice
"The AFLOW Library of Crystallographic Prototypes: Part 1". Computational Materials Science. 136. Elsevier BV: S1–S828. arXiv:1806.07864. doi:10.1016/j
Unit_cell
US-based professional organization
Integrating Materials and Manufacturing Innovation, which explores innovations in materials which support Integrated Computational Materials Engineering
The Minerals, Metals & Materials Society
The_Minerals,_Metals_&_Materials_Society
American condensed-matter physicist
Center for Computational Materials. She is recognized for her contributions to the fields of computational condensed-matter, materials science, and nanoscience
Giulia_Galli
German theoretical physicist
Japan (2016). He is also Distinguished Visiting Professor of Computational Materials Science and Engineering at the University of California, Santa Barbara
Matthias_Scheffler
Application of mechanics using computational methods
Computational mechanics is the discipline concerned with the use of computational methods to study phenomena governed by the principles of mechanics.
Computational_mechanics
Retarding force acting on charged particles due to interactions with matter
dynamics simulation of ion ranges in the 1–100 keV energy range". Computational Materials Science. 3 (4): 448–456. doi:10.1016/0927-0256(94)00085-Q. Archived
Stopping power (particle radiation)
Stopping_power_(particle_radiation)
Crystalline materials consisting of a single layer of atoms
In materials science, the term single-layer materials or 2D materials refers to crystalline solids consisting of a single layer of atoms. More broadly
Single-layer_materials
Hierarchical outline list of articles related to the physical sciences
biosphere. Branches of earth science Materials science – an interdisciplinary field of researching and discovering materials. Materials scientists emphasize understanding
Outline_of_physical_science
Materials science researcher
research was focused on computational materials science.[citation needed] He became assistant professor of materials science & engineering at the University
Pierre_Deymier
Enigmatic agglutinating organism from the Ediacaran
during tensile deformation of commercially pure titanium". Computational Materials Science. 76: 52–59. Bibcode:2013ComMS..76...52B. doi:10.1016/j.commatsci
Palaeopascichnus
Interdisciplinary scientific study of cognitive processes
neuroscience Cognitive psychology Cognitive science of religion Cognitive semiotics Computational neuroscience Computational-representational understanding of mind
Cognitive_science
Professor of materials design
research in the fields of computational chemistry and materials science. Walsh received his undergraduate degree in computational chemistry and physics from
Aron_Walsh
is a materials scientist and academic whose work focuses on the computational and experimental study of glass, ceramic and amorphous materials. He is
Jincheng_Du
American mechanical engineer and computational scientist
(by courtesy) of Materials Science and Engineering, at Northwestern University. He is known for his contributions to computational mechanics, and has
Wing_Kam_Liu
List of software used in plasma physics and magnetohydrodynamics simulations
computational physics software List of computational fluid dynamics software List of computational chemistry software List of computational materials
List of plasma physics software
List_of_plasma_physics_software
State of matter with insulating bulk but conductive boundary
behavior in inverse Heusler compounds from first principles". Computational Materials Science. 70: 145–149. arXiv:1210.5816. doi:10.1016/j.commatsci.2012
Topological_insulator
Spanish chemist and academic
Physics and Science Education at the Eindhoven University of Technology. Her research considers computational modelling of functional materials for applications
Sofía_Calero
Material made up of a single layer of lead atoms
along longitudinal direction: A molecular dynamics study". Computational Materials Science. 151: 196–203. doi:10.1016/j.commatsci.2018.05.006. S2CID 139217230
Plumbene
Study of physics on quintillionth-second timescales
2D materials, petahertz charge carrier motion in solids, spin dynamics in ferromagnetic materials. One of the primary goals of attosecond science is to
Attosecond_physics
Zircaloy family
multicrystals: application to an intergranular damage modeling". Computational Materials Science. 25 (1–2): 73–84. doi:10.1016/S0927-0256(02)00251-3. Wang,
Zirconium_alloys
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