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Disambiguation of "Skylaris, Chris-Kriton"

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Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP.

, , , , and . Comput. Phys. Commun., 180 (7): 1041-1053 (2009)

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Kriton Kokkinakis

Kriton Filos

Chris Fröhlich

Chris Protzel

Chris Thümmler

 

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Insights into the Charge-Transfer Mechanism of Organic Photovoltaics: Effect of Domain Size, , and . The Journal of Physical Chemistry C, 122 (30): 17024--17034 (July 2018)ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields., , , , , and . J. Chem. Inf. Model., 61 (4): 2026-2047 (2021)Materials and Molecular Modeling at the Exascale., , , , , , , , , and 7 other author(s). Comput. Sci. Eng., 24 (1): 36-45 (2022)Natural bond orbital analysis in the ONETEP code: Applications to large protein systems., , , and . J. Comput. Chem., 34 (6): 429-444 (2013)Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code., , , and . Comput. Phys. Commun., (2015)Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations., and . J. Comput. Chem., 34 (28): 2446-2459 (2013)The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?, , , and . J. Chem. Inf. Model., 60 (6): 3131-3144 (2020)Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins., , , , and . J. Chem. Inf. Model., 63 (9): 2810-2827 (May 2023)Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity., , , , , , , and . PLoS Comput. Biol., (2011)Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP., , , , and . Comput. Phys. Commun., 180 (7): 1041-1053 (2009)