(Q37850295)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21378799%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

review article

1 reference

title

Towards the computational design of solid catalysts (English)

1 reference

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24 January 2020

1 reference

2

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24 January 2020

Thomas Bligaard

series ordinal

3

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24 January 2020

Jan Rossmeisl

series ordinal

4

1 reference

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24 January 2020

1

J K Nørskov

1 reference

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24 January 2020

author name string

C H Christensen

series ordinal

5

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24 January 2020

publication date

1 April 2009

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24 January 2020

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24 January 2020

volume

1

1 reference

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24 January 2020

issue

1

1 reference

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24 January 2020

page(s)

37-46

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21378799%20AND%20SRC:MED&resulttype=core&format=json

Aberration-Corrected Imaging of Active Sites on Industrial Catalyst Nanoparticles

24 January 2020

cites work

1 reference

12 December 2020

Identification of Active Edge Sites for Electrochemical H2 Evolution from MoS2 Nanocatalysts

1 reference

12 December 2020

Nearsightedness of electronic matter

1 reference

12 December 2020

Alloy catalysts designed from first principles.

1 reference

12 December 2020

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

1 reference

12 December 2020

Design of a Surface Alloy Catalyst for Steam Reforming

1 reference

12 December 2020

Generalized Gradient Approximation Made Simple

1 reference

12 December 2020

Atom-Resolved Imaging of Dynamic Shape Changes in Supported Copper Nanocrystals

1 reference

12 December 2020

O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2: the importance of spin conservation

1 reference

12 December 2020

Atomic-Resolution in Situ Transmission Electron Microscopy of a Promoter of a Heterogeneous Catalyst

1 reference

12 December 2020

Formation of a stable surface oxametallacycle that produces ethylene oxide

1 reference

12 December 2020

Elucidation of the electrochemical activation of water over Pd by first principles

1 reference

12 December 2020

Trends in the catalytic CO oxidation activity of nanoparticles.

1 reference

12 December 2020

Biomimetic hydrogen evolution: MoS2 nanoparticles as catalyst for hydrogen evolution

1 reference

12 December 2020

Chemistry and the hydrogenases.

1 reference

12 December 2020

Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite

1 reference

12 December 2020

Energetics of cyclohexene adsorption and reaction on Pt(111) by low-temperature microcalorimetry

1 reference

12 December 2020

In situ observations of catalyst dynamics during surface-bound carbon nanotube nucleation.

1 reference

12 December 2020

Utilization of the three-dimensional volcano surface to understand the chemistry of multiphase systems in heterogeneous catalysis.

1 reference

12 December 2020

Van der Waals Density Functional for General Geometries

1 reference

12 December 2020

Band-gap design of quaternary (In,Ga)(As,Sb) semiconductors via the inverse-band-structure approach.

1 reference

12 December 2020

Reactions at surfaces: from atoms to complexity (Nobel Lecture).

1 reference

12 December 2020

Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage.

1 reference

12 December 2020

Density functional and density matrix method scaling linearly with the number of atoms

1 reference

12 December 2020

Predicting crystal structures with data mining of quantum calculations.

1 reference

12 December 2020

Combined electronic structure and evolutionary search approach to materials design.

1 reference

12 December 2020

The Interface Between the Biological and Inorganic Worlds: Iron-Sulfur Metalloclusters

1 reference

12 December 2020

Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals.

1 reference

12 December 2020

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

1 reference

12 December 2020

Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces

1 reference

12 December 2020

Catalyst design by interpolation in the periodic table: bimetallic ammonia synthesis catalysts

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

Electron hole formation in acidic zeolite catalysts

1 reference

12 December 2020

Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements

1 reference

12 December 2020

Ammonia synthesis from first-principles calculations.

1 reference

12 December 2020

Computational studies of [NiFe] and [FeFe] hydrogenases.

1 reference

12 December 2020

Ru-Pt core-shell nanoparticles for preferential oxidation of carbon monoxide in hydrogen

1 reference

12 December 2020

Atomic-scale structure of single-layer MoS2 nanoclusters

1 reference

12 December 2020

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

1 reference

12 December 2020

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

1 reference

7 January 2021

Self-Consistent Equations Including Exchange and Correlation Effects

1 reference

7 January 2021

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

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

Why gold is the noblest of all the metals

1 reference

7 January 2021

The electronic structure effect in heterogeneous catalysis

1 reference

7 January 2021

Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors

1 reference

7 January 2021

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

1 reference

7 January 2021

Discovery of technical methanation catalysts based on computational screening

1 reference

7 January 2021

Modeling the electrified solid–liquid interface

1 reference

7 January 2021

Co-adsorption of water and hydroxyl on a Pt2Ru surface

1 reference

7 January 2021

Trends in the Exchange Current for Hydrogen Evolution

1 reference

7 January 2021

The thermochemistry of C2 hydrocarbons on transition metal surfaces: The bond-order-conservation approach

1 reference

7 January 2021

First-principles study of native point defects in ZnO

1 reference

7 January 2021

Identifiers

DOI

10.1038/NCHEM.121

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21378799%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

ADS bibcode

2009NatCh...1...37N

0 references

1 reference