Daniel J Cole
Affiliations: | Newcastle University, Newcastle upon Tyne, England, United Kingdom |
Area:
Computational chemistry, condensed matter physics, medicinal chemistryGoogle:
"Daniel Cole"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Mike C. Payne | grad student | (Physics Tree) | |
| William L. Jorgensen | post-doc |
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Publications
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| Yang L, Horton JT, Payne MC, et al. (2021) Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field. Journal of Chemical Theory and Computation |
| Nelson L, Bariami S, Ringrose C, et al. (2021) Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations. Journal of Chemical Information and Modeling |
| Cole DJ, Mones L, Csányi G. (2020) A machine learning based intramolecular potential for a flexible organic molecule. Faraday Discussions |
| Linscott EB, Cole DJ, Hine NDM, et al. (2020) ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory. Journal of Chemical Theory and Computation |
| Prentice JCA, Aarons J, Womack JC, et al. (2020) The ONETEP linear-scaling density functional theory program. The Journal of Chemical Physics. 152: 174111 |
| Gougoula E, Cole DJ, Walker NR. (2020) Bifunctional Hydrogen Bonding of Imidazole with Water Explored by Rotational Spectroscopy and DFT Calculations. The Journal of Physical Chemistry. A |
| al-Badri MA, Linscott E, Georges A, et al. (2020) Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge Communications Physics. 3 |
| Manz TA, Chen T, Cole DJ, et al. (2019) New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy. Rsc Advances. 9: 19297-19324 |
| Horton JT, Allen AEA, Cole DJ. (2019) Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field. Chemical Communications (Cambridge, England) |
| Qian Y, Cabeza de Vaca I, Vilseck JZ, et al. (2019) Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor. The Journal of Physical Chemistry. B |