Daniel J Cole
Newcastle University
H-index: 24
Europe-United Kingdom
Top articles of Daniel J Cole
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Riemannian geometry and molecular similarity I: spectrum of the Laplacian | Proceedings of the Royal Society A | Stuart J Hall Rachael Pirie Daniel J Cole | 2024/2/21 |
What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids? | Journal of Chemical Theory and Computation | Miguel Jorge Maria Cecilia Barrera Andrew W Milne Chris Ringrose Daniel J Cole | 2023/2/24 |
A transferable double exponential potential for condensed phase simulations of small molecules | Digital Discovery | Joshua T Horton Simon Boothroyd Pavan Kumar Behara David L Mobley Daniel J Cole | 2023 |
Comparison of Receptor–Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations | Journal of Chemical Theory and Computation | Finlay Clark Graeme Robb Daniel J Cole Julien Michel | 2023/6/7 |
Development and benchmarking of open force field 2.0. 0: the Sage small molecule force field | Journal of chemical theory and computation | Simon Boothroyd Pavan Kumar Behara Owen C Madin David F Hahn Hyesu Jang | 2023/5/11 |
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale | Journal of chemical information and modeling | Joshua T Horton Simon Boothroyd Jeffrey Wagner Joshua A Mitchell Trevor Gokey | 2022/11/9 |
An open-source molecular builder and free energy preparation workflow | Communications Chemistry | Mateusz K Bieniek Ben Cree Rachael Pirie Joshua T Horton Natalie J Tatum | 2022/10/27 |
Exploration and validation of force field design protocols through QM-to-MM mapping | Physical Chemistry Chemical Physics | Chris Ringrose Joshua T Horton Lee-Ping Wang Daniel J Cole | 2022 |
Linear atomic cluster expansion force fields for organic molecules: beyond rmse | Journal of chemical theory and computation | Dávid Péter Kovács Cas van der Oord Jiri Kucera Alice EA Allen Daniel J Cole | 2021/11/4 |
Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field | Journal of Chemical Theory and Computation | Lupeng Yang Joshua T Horton Michael C Payne Thomas J Penfold Daniel J Cole | 2021/7/15 |
Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations | Journal of Chemical Information and Modeling | Lauren Nelson Sofia Bariami Chris Ringrose Joshua T Horton Vadiraj Kurdekar | 2021/4/22 |
On assessing functional errors in density functional theory using atomisation energies and electric field gradients | International Journal of Quantum Chemistry | Josh D Littlefair Daniel J Cole Thomas J Penfold | 2021/12/5 |
Static Disorder in Excitation Energies of the Fenna–Matthews–Olson Protein: Structure-Based Theory Meets Experiment | The Journal of Physical Chemistry Letters | Marten L Chaillet Florian Lengauer Julian Adolphs Frank Müh Alexander S Fokas | 2020/11/23 |
onetep+ TOSCAM: Uniting dynamical mean field theory and linear-scaling density functional theory | Journal of chemical theory and computation | Edward B Linscott Daniel J Cole Nicholas DM Hine Michael C Payne Cédric Weber | 2020/5/20 |
The ONETEP linear-scaling density functional theory program | The Journal of chemical physics | Joseph CA Prentice Jolyon Aarons James C Womack Alice EA Allen Lampros Andrinopoulos | 2020/5/7 |
Bifunctional Hydrogen Bonding of Imidazole with Water Explored by Rotational Spectroscopy and DFT Calculations | The Journal of Physical Chemistry A | Eva Gougoula Daniel J Cole Nicholas R Walker | 2020/3/6 |
Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge | Communications Physics | Mohamed Ali al-Badri Edward Linscott Antoine Georges Daniel J Cole Cédric Weber | 2020/1/13 |
A machine learning based intramolecular potential for a flexible organic molecule | Faraday Discussions | Daniel J Cole Letif Mones Gábor Csányi | 2020 |
Modelling flexible protein–ligand binding in p38α MAP kinase using the QUBE force field | Chemical communications | Joshua T Horton Alice EA Allen Daniel J Cole | 2020 |
