(Q38082961)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23422720%20AND%20SRC:MED&resulttype=core&format=json

24 February 2020

title

The high-throughput highway to computational materials design (English)

1 reference

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24 February 2020

main subject

condensed matter physics

0 references

author

Stefano Sanvito

5

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24 February 2020

Stefano Sanvito

6

1 reference

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24 February 2020

author name string

Stefano Curtarolo

1

1 reference

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24 February 2020

Gus L W Hart

2

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24 February 2020

Marco Buongiorno Nardelli

3

1 reference

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24 February 2020

Natalio Mingo

4

1 reference

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24 February 2020

Ohad Levy

7

1 reference

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24 February 2020

language of work or name

English

0 references

publication date

1 March 2013

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24 February 2020

1 reference

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24 February 2020

volume

12

1 reference

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24 February 2020

issue

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23422720%20AND%20SRC:MED&resulttype=core&format=json

24 February 2020

page(s)

191-201

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Thermal conductivity and large isotope effect in GaN from first principles

24 February 2020

cites work

1 reference

12 December 2020

Combinatorial and high-throughput materials science

1 reference

12 December 2020

Alloy catalysts designed from first principles.

1 reference

12 December 2020

Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach

1 reference

12 December 2020

Identification of novel compositions of ferromagnetic shape-memory alloys using composition spreads

1 reference

12 December 2020

Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces

1 reference

12 December 2020

Ordering and magnetism in Fe-Co: dense sequence of ground-state structures

1 reference

12 December 2020

Evolutionary approach for determining first-principles hamiltonians.

1 reference

12 December 2020

New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search.

1 reference

12 December 2020

Uncovering compounds by synergy of cluster expansion and high-throughput methods.

1 reference

12 December 2020

Tunable multifunctional topological insulators in ternary Heusler compounds.

1 reference

12 December 2020

Nonaqueous liquid electrolytes for lithium-based rechargeable batteries

1 reference

12 December 2020

Identification of potential photovoltaic absorbers based on first-principles spectroscopic screening of materials

1 reference

12 December 2020

THE PHOTOCHEMISTRY OF THE FUTURE.

1 reference

12 December 2020

The new face of rhodium alloys: revealing ordered structures from first principles

1 reference

12 December 2020

The best thermoelectric

1 reference

12 December 2020

Towards the computational design of solid catalysts.

1 reference

12 December 2020

Combinatorial solid-state chemistry of inorganic materials

1 reference

12 December 2020

Beyond Intercalation‐Based Li‐Ion Batteries: The State of the Art and Challenges of Electrode Materials Reacting Through Conversion Reactions

1 reference

12 December 2020

A combinatorial approach to materials discovery

1 reference

12 December 2020

Large-scale screening of hypothetical metal-organic frameworks

1 reference

12 December 2020

Chemistry. Toward efficient hydrogen production at surfaces

1 reference

12 December 2020

Viscous state effect on the activity of Fe nanocatalysts

1 reference

12 December 2020

Catalysis: Bond control in surface reactions

1 reference

12 December 2020

Reduced Carbon Solubility in Fe Nanoclusters and Implications for the Growth of Single-Walled Carbon Nanotubes

1 reference

12 December 2020

Predicting crystal structures with data mining of quantum calculations.

1 reference

12 December 2020

Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena.

1 reference

12 December 2020

Combined electronic structure and evolutionary search approach to materials design.

1 reference

12 December 2020

Ordered structures in rhenium binary alloys from first-principles calculations

1 reference

12 December 2020

In silico screening of metal-organic frameworks in separation applications.

1 reference

12 December 2020

Pressure-driven evolution of the covalent network in CaB6

1 reference

12 December 2020

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

1 reference

12 December 2020

Crystal structure prediction using ab initio evolutionary techniques: principles and applications

1 reference

12 December 2020

A search model for topological insulators with high-throughput robustness descriptors

1 reference

12 December 2020

Materials availability expands the opportunity for large-scale photovoltaics deployment

1 reference

12 December 2020

Lithium Batteries and Cathode Materials

1 reference

12 December 2020

Zeolite synthesis modelling with support vector machines: a combinatorial approach.

1 reference

12 December 2020

Prediction and hydrogen acceleration of ordering in iron-vanadium alloys

1 reference

12 December 2020

In silico screening of carbon-capture materials

1 reference

12 December 2020

Half-Heusler semiconductors as piezoelectrics

1 reference

12 December 2020

The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics.

1 reference

12 December 2020

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

1 reference

12 December 2020

Complex thermoelectric materials

1 reference

12 December 2020

Automated search for new thermoelectric materials: the case of LiZnSb

1 reference

12 December 2020

High-throughput combinatorial database of electronic band structures for inorganic scintillator materials

1 reference

12 December 2020

Ammonia synthesis from first-principles calculations.

1 reference

12 December 2020

Managing the scarcity of chemical elements

1 reference

12 December 2020

Prototype systems for rechargeable magnesium batteries

1 reference

12 December 2020

Density functional theory in surface chemistry and catalysis

1 reference

12 December 2020

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

1 reference

12 December 2020

Predicting crystal structure by merging data mining with quantum mechanics

1 reference

12 December 2020

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study

1 reference

12 December 2020

Identification of cathode materials for lithium batteries guided by first-principles calculations

1 reference

7 January 2021

Pareto-optimal alloys

1 reference

7 January 2021

Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts

1 reference

7 January 2021

High-throughput electronic band structure calculations: Challenges and tools

1 reference

7 January 2021

A high-throughput infrastructure for density functional theory calculations

1 reference

7 January 2021

MRS volume 37 issue 2 Cover and Back matter

1 reference

7 January 2021

The TiPd2 compound studied by PAC with and probes

1 reference

7 January 2021

Structure, bonding, and possible superhardness of CrB4

1 reference

7 January 2021

Computational screening of perovskite metal oxides for optimal solar light capture

1 reference

7 January 2021

Screening Metal–Organic Frameworks by Analysis of Transient Breakthrough of Gas Mixtures in a Fixed Bed Adsorber

1 reference

7 January 2021

Colloquium : Topological insulators

1 reference

7 January 2021

Screening for high-performance piezoelectrics using high-throughput density functional theory

1 reference

7 January 2021

Discovery of technical methanation catalysts based on computational screening

1 reference

7 January 2021

Universality in Heterogeneous Catalysis

1 reference

7 January 2021

The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis

1 reference

7 January 2021

From the computer to the laboratory: materials discovery and design using first-principles calculations

1 reference

7 January 2021

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

1 reference

7 January 2021

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

1 reference

7 January 2021

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

1 reference

7 January 2021

First-principles calculation of carrier-phonon scattering inn-typeSi1−xGexalloys

1 reference

7 January 2021

Intrinsic lattice thermal conductivity of semiconductors from first principles

1 reference

7 January 2021

Ab initiotheory of the lattice thermal conductivity in diamond

1 reference

7 January 2021

Role of light and heavy embedded nanoparticles on the thermal conductivity of SiGe alloys

1 reference

7 January 2021

Thermal conductivity of half-Heusler compounds from first-principles calculations

1 reference

7 January 2021

GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

1 reference

7 January 2021

Simple rules for the understanding of Heusler compounds

1 reference

7 January 2021

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures

1 reference

7 January 2021

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

1 reference

7 January 2021

The Computational Materials Repository

1 reference

7 January 2021

Identifiers

DOI

10.1038/NMAT3568

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23422720%20AND%20SRC:MED&resulttype=core&format=json

Dimensions Publication ID

24 February 2020

ADS bibcode

2013NatMa..12..191C

0 references

1024247269

0 references

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23422720%20AND%20SRC:MED&resulttype=core&format=json