Publications by authors named "James Kermode"

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A foundation model for atomistic materials chemistry.
Ilyes Batatia, Philipp Benner, Yuan Chiang, Alin M Elena, Dávid P Kovács, James R Kermode

J Chem Phys· November 2025

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Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations.
Pavel Stishenko, Adam McSloy, Berk Onat, Ben Hourahine, Reinhard J Maurer, James R Kermode

J Chem Phys· July 2024

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Gaussian approximation potentials: Theory, software implementation and application examples.
Sascha Klawohn, James P Darby, James R Kermode, Gábor Csányi, Miguel A Caro

J Chem Phys· November 2023

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ACEpotentials.jl: A Julia implementation of the atomic cluster expansion.
William C Witt, Cas van der Oord, Elena Gelžinytė, Teemu Järvinen, Andres Ross, James Kermode

J Chem Phys· October 2023

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Shared metadata for data-centric materials science.
Luca M Ghiringhelli, Carsten Baldauf, Tristan Bereau, Sandor Brockhauser, Christian Carbogno, James Kermode

Sci Data· September 2023

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Numerical-continuation-enhanced flexible boundary condition scheme applied to mode-I and mode-III fracture.
Maciej Buze, James R Kermode

Phys Rev E· March 2021

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Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials.
Berk Onat, Christoph Ortner, James R Kermode

J Chem Phys· October 2020

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f90wrap: an automated tool for constructing deep Python interfaces to modern Fortran codes.
James R Kermode

J Phys Condens Matter· July 2020

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Correction: Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites.
Jacek R Gołębiowski, James R Kermode, Peter D Haynes, Arash A Mostofi

Phys Chem Chem Phys· July 2020

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Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites.
Jacek R Gołębiowski, James R Kermode, Peter D Haynes, Arash A Mostofi

Phys Chem Chem Phys· June 2020

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A preconditioning scheme for minimum energy path finding methods.
Stela Makri, Christoph Ortner, James R Kermode

J Chem Phys· March 2019

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Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites.
Jacek R Gołębiowski, James R Kermode, Arash A Mostofi, Peter D Haynes

J Chem Phys· December 2018

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Accelerating multiscale modelling of fluids with on-the-fly Gaussian process regression.
David Stephenson, James R Kermode, Duncan A Lockerby

Microfluid Nanofluidics· November 2018

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Machine learning unifies the modeling of materials and molecules.
Albert P Bartók, Sandip De, Carl Poelking, Noam Bernstein, James R Kermode

Sci Adv· December 2017

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The atomic simulation environment-a Python library for working with atoms.
Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E Castelli, Rune Christensen, James Kermode

J Phys Condens Matter· July 2017

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In situ stable crack growth at the micron scale.
Giorgio Sernicola, Tommaso Giovannini, Punit Patel, James R Kermode, Daniel S Balint

Nat Commun· July 2017

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A universal preconditioner for simulating condensed phase materials.
David Packwood, James Kermode, Letif Mones, Noam Bernstein, John Woolley

J Chem Phys· April 2016

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Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane.
James R Kermode, Anna Gleizer, Guy Kovel, Lars Pastewka, Gábor Csányi

Phys Rev Lett· September 2015

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Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces.
Zhenwei Li, James R Kermode, Alessandro De Vita

Phys Rev Lett· March 2015

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Accuracy of buffered-force QM/MM simulations of silica.
Anke Peguiron, Lucio Colombi Ciacchi, Alessandro De Vita, James R Kermode, Gianpietro Moras

J Chem Phys· February 2015

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Dissociative chemisorption of O2 inducing stress corrosion cracking in silicon crystals.
Anna Gleizer, Giovanni Peralta, James R Kermode, Alessandro De Vita, Dov Sherman

Phys Rev Lett· March 2014

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