(Q34508909)

2 August 2017

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title

Simulation of surface processes (English)

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2 August 2017

Hannes Jónsson

1

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language of work or name

English

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publication date

3 January 2011

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2 August 2017

number of pages

6

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Proceedings of the National Academy of Sciences of the United States of America

inferred from page(s)

published in

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2 August 2017

volume

108

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2 August 2017

issue

3

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2 August 2017

page(s)

944-949

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Optimization by Simulated Annealing

2 August 2017

cites work

1 reference

PubMed Central

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024682

Theoretical studies of atomic-scale processes relevant to crystal growth

7 July 2018

1 reference

PubMed Central

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024682

Generalized Gradient Approximation Made Simple

7 July 2018

1 reference

PubMed Central

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3024682

Ammonia synthesis from first-principles calculations.

7 July 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

Investigation of the reliability of density functional methods: Reaction and activation energies for Si–Si bond cleavage and H2 elimination from silanes

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchange.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

Self-interaction correction to density-functional approximations for many-electron systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

The Activated Complex in Chemical Reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

Current Status of Transition-State Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

Diffusion and Island formation on the ice Ih basal plane surface

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

Generalized path integral based quantum transition state theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1006670108

Reactive and Nonreactive Scattering of H2 from a Metal Surface Is Electronically Adiabatic

21 January 2018

1 reference

12 December 2020

Surface self-diffusion on Pt(001) by an atomic exchange mechanism

1 reference

12 December 2020

Adaptive kinetic Monte Carlo for first-principles accelerated dynamics

1 reference

12 December 2020

Comparison of methods for finding saddle points without knowledge of the final states

1 reference

12 December 2020

Diffusion path for an Al adatom on Al(001)

1 reference

12 December 2020

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

1 reference

12 December 2020

Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) surface

1 reference

12 December 2020

Island shape-induced transition from 2D to 3D growth for Pt/Pt(111)

1 reference

12 December 2020

Methane dissociation on Ni(111): a new understanding of the lattice effect

1 reference

12 December 2020

Theoretical calculations of CH4 and H2 associative desorption from Ni(111): could subsurface hydrogen play an important role?

1 reference

12 December 2020

Hole trapping at Al impurities in silica: a challenge for density functional theories

1 reference

12 December 2020

Identifiers

DOI

10.1073/PNAS.1006670108

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2 August 2017

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2 August 2017

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