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The Journal of Chemical Physics
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July 9, 2021
Requirements for an accurate dispersion-corrected density functional
Alastair J A Price, Kyle R Bryenton, Erin R Johnson
Chemical Science
|
February 9, 2023
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
Alastair J A Price, Alberto Otero-de-la-Roza, Erin R Johnson
The Journal of Physical Chemistry. A
|
October 4, 2023
Comparison of Density-Functional Theory Dispersion Corrections for the DES15K Database
Cameron J Nickerson, Kyle R Bryenton, Alastair J A Price, et al.
Science Advances
|
January 31, 2025
Adapting hybrid density functionals with machine learning
Danish Khan, Alastair J A Price, Bing Huang, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
October 15, 2024
Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test
R Alex Mayo, Alastair J A Price, Alberto Otero-de-la-Roza, et al.
The Journal of Chemical Physics
|
March 23, 2022
A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism
Joseph A Weatherby, Adrian F Rumson, Alastair J A Price, et al.
Chemical Science
|
February 6, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023
Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, et al.
Chemical Science
|
February 12, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
October 17, 2024
The seventh blind test of crystal structure prediction: structure ranking methods
Lily M Hunnisett, Nicholas Francia, Jonas Nyman, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
October 15, 2024
The seventh blind test of crystal structure prediction: structure generation methods
Lily M Hunnisett, Jonas Nyman, Nicholas Francia, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
July 9, 2021
Requirements for an accurate dispersion-corrected density functional
Alastair J A Price, Kyle R Bryenton, Erin R Johnson
Chemical Science
|
February 9, 2023
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
Alastair J A Price, Alberto Otero-de-la-Roza, Erin R Johnson
The Journal of Physical Chemistry. A
|
October 4, 2023
Comparison of Density-Functional Theory Dispersion Corrections for the DES15K Database
Cameron J Nickerson, Kyle R Bryenton, Alastair J A Price, et al.
Science Advances
|
January 31, 2025
Adapting hybrid density functionals with machine learning
Danish Khan, Alastair J A Price, Bing Huang, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
October 15, 2024
Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test
R Alex Mayo, Alastair J A Price, Alberto Otero-de-la-Roza, et al.
The Journal of Chemical Physics
|
March 23, 2022
A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism
Joseph A Weatherby, Adrian F Rumson, Alastair J A Price, et al.
Chemical Science
|
February 6, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023
Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, et al.
Chemical Science
|
February 12, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
October 17, 2024
The seventh blind test of crystal structure prediction: structure ranking methods
Lily M Hunnisett, Nicholas Francia, Jonas Nyman, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
October 15, 2024
The seventh blind test of crystal structure prediction: structure generation methods
Lily M Hunnisett, Jonas Nyman, Nicholas Francia, et al.
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of 1