Magnetic Transition State Searching: Beyond the Static Ion Approximation
Lawrence, Robert A., Donaldson, Scott J., Probert, Matt I. J.
Published in Magnetochemistry (01.01.2023)
Published in Magnetochemistry (01.01.2023)
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Density functional theory in the solid state
Hasnip, Philip J., Refson, Keith, Probert, Matt I. J., Yates, Jonathan R., Clark, Stewart J., Pickard, Chris J.
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (13.03.2014)
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (13.03.2014)
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The emergence of sequence-dependent structural motifs in stretched, torsionally constrained DNA
Shepherd, Jack W, Greenall, Robert J, Probert, Matt I J, Noy, Agnes, Leake, Mark C
Published in Nucleic acids research (28.02.2020)
Published in Nucleic acids research (28.02.2020)
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Journal Article
DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
Womack, James C, Anton, Lucian, Dziedzic, Jacek, Hasnip, Phil J, Probert, Matt I. J, Skylaris, Chris-Kriton
Published in Journal of chemical theory and computation (13.03.2018)
Published in Journal of chemical theory and computation (13.03.2018)
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Machine-learned acceleration for molecular dynamics in CASTEP
Stenczel, Tamás K., El-Machachi, Zakariya, Liepuoniute, Guoda, Morrow, Joe D., Bartók, Albert P., Probert, Matt I. J., Csányi, Gábor, Deringer, Volker L.
Published in The Journal of chemical physics (28.07.2023)
Published in The Journal of chemical physics (28.07.2023)
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Off-the-shelf DFT-DISPersion methods: Are they now "on-trend" for organic molecular crystals?
Geatches, Dawn, Rosbottom, Ian, Marchese Robinson, Richard L, Byrne, Peter, Hasnip, Phil, Probert, Matt I J, Jochym, Dominik, Maloney, Andrew, Roberts, Kevin J
Published in The Journal of chemical physics (28.07.2019)
Published in The Journal of chemical physics (28.07.2019)
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Systematic Comparison of Genetic Algorithm and Basin Hopping Approaches to the Global Optimization of Si(111) Surface Reconstructions
Bauer, Maximilian N., Probert, Matt I. J., Panosetti, Chiara
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.05.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.05.2022)
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Journal Article
Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide
Hong, Jinhua, Wang, Yanlei, Wang, Anle, Lv, Danhui, Jin, Chuanhong, Xu, Zhiping, Probert, Matt I J, Yuan, Jun, Zhang, Ze
Published in Nanoscale (07.08.2017)
Published in Nanoscale (07.08.2017)
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Materials and Molecular Modeling at the Exascale
Keal, Thomas W., Elena, Alin-Marin, Sokol, Alexey A., Stoneham, Karen, Probert, Matt I. J., Cucinotta, Clotilde S., Willock, David J., Logsdail, Andrew J., Zen, Andrea, Hasnip, Phil J., Bush, Ian J., Watkins, Matthew, Alfe, Dario, Skylaris, Chris-Kriton, Curchod, Basile F. E., Cai, Qiong, Woodley, Scott M.
Published in Computing in science & engineering (01.01.2022)
Published in Computing in science & engineering (01.01.2022)
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Journal Article
First principles methods using CASTEP
Clark, Stewart J., Segall, Matthew D., Pickard, Chris J., Hasnip, Phil J., Probert, Matt I. J., Refson, Keith, Payne, Mike C.
Published in Zeitschrift für Kristallographie. Crystalline materials (01.05.2005)
Published in Zeitschrift für Kristallographie. Crystalline materials (01.05.2005)
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Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfideElectronic supplementary information (ESI) available. See DOI: 10.1039/c7nr02941a
Hong, Jinhua, Wang, Yanlei, Wang, Anle, Lv, Danhui, Jin, Chuanhong, Xu, Zhiping, Probert, Matt I. J, Yuan, Jun, Zhang, Ze
Year of Publication 27.07.2017
Year of Publication 27.07.2017
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ChemInform Abstract: Density Functional Theory in the Solid State
Hasnip, Philip J., Refson, Keith, Probert, Matt I. J., Yates, Jonathan R., Clark, Stewart J., Pickard, Chris J.
Published in ChemInform (01.07.2016)
Published in ChemInform (01.07.2016)
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Journal Article
Density functional theory in the solid state
Hasnip, Philip J., Refson, Keith, Probert, Matt I. J., Yates, Jonathan R., Clark, Stewart J., Pickard, Chris J.
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (13.03.2014)
Get full text
Published in Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences (13.03.2014)
Journal Article
The emergence of sequence-dependent structural motifs in stretched, torsionally constrained DNA
Shepherd, Jack W, Greenall, Robert J, Probert, Matt I J, Noy, Agnes, Leake, Mark C
Year of Publication 04.04.2019
Year of Publication 04.04.2019
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