| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016 | 1413 | 2016 |
| V. peybroeck, JM Wills, JR Yates, GX Zhang, S. Cottenier K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351, 1415-1423, 2016 | 449 | 2016 |
| Combining insights from solid-state NMR and first principles calculation: applications to the 19 F NMR of octafluoronaphthalene AJ Robbins, WTK Ng, D Jochym, TW Keal, SJ Clark, DJ Tozer, ... Physical Chemistry Chemical Physics 9 (19), 2389-2396, 2007 | 50 | 2007 |
| Phase stabilities of and -II studied by Raman spectroscopy, x-ray diffraction, and density functional theory calculations J Binck, L Bayarjargal, SS Lobanov, W Morgenroth, R Luchitskaia, ... Physical Review Materials 4 (5), 055001, 2020 | 45 | 2020 |
| Computation of magnetic shielding to simultaneously validate a crystal structure and assign a solid-state NMR spectrum DC Apperley, AS Batsanov, SJ Clark, RK Harris, P Hodgkinson, ... Journal of Molecular Structure 1015, 192-201, 2012 | 27 | 2012 |
| Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS) L Liborio, S Sturniolo, D Jochym The Journal of Chemical Physics 148 (13), 2018 | 25 | 2018 |
| Ferroelectric behaviour in solid croconic acid using neutron scattering and first-principles density functional theory S Mukhopadhyay, MJ Gutmann, M Jura, DB Jochym, M Jimenez-Ruiz, ... Chemical Physics 427, 95-100, 2013 | 21 | 2013 |
| Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties R Fair, A Jackson, D Voneshen, D Jochym, D Le, K Refson, T Perring Applied Crystallography 55 (6), 1689-1703, 2022 | 18 | 2022 |
| Time-dependent density-functional theory for modeling solid-state fluorescence emission of organic multicomponent crystals M Arhangelskis, DB Jochym, L Bernasconi, T Friščić, AJ Morris, ... The Journal of Physical Chemistry A 122 (37), 7514-7521, 2018 | 12 | 2018 |
| Hydrogen bonding in the organic ferroelectric croconic acid: Insights from experiment and first-principles modelling F Fernandez-Alonso, MJ Gutmann, S Mukhopadhyay, DB Jochym, ... Journal of the Physical Society of Japan 82 (Suppl. A), SA001, 2013 | 12 | 2013 |
| Development of non-local density functional methods DB Jochym Durham University, 2008 | 12 | 2008 |
| Off-the-shelf DFT-DISPersion methods: Are they now “on-trend” for organic molecular crystals? D Geatches, I Rosbottom, RL Marchese Robinson, P Byrne, P Hasnip, ... The Journal of Chemical Physics 151 (4), 2019 | 11 | 2019 |
| Mechanism of enhancement of ferroelectricity of croconic acid with temperature S Mukhopadhyay, MJ Gutmann, M Jiménez-Ruiz, DB Jochym, KT Wikfeldt, ... Physical Chemistry Chemical Physics 19 (48), 32216-32225, 2017 | 10 | 2017 |
| Pressure-induced Pb–Pb bonding and phase transition in Pb2SnO4 D Spahr, M Stękiel, D Zimmer, L Bayarjargal, K Bunk, W Morgenroth, ... Structural Science 76 (6), 979-991, 2020 | 8 | 2020 |
| Exchange-correlation holes in metal surfaces using nonlocal density-functional theory DB Jochym, SJ Clark Physical Review B—Condensed Matter and Materials Physics 76 (7), 075411, 2007 | 7 | 2007 |
| A Python interface to CASTEP G Corbett, JR Kermode, DB Jochym, K Refson Rutherford Appleton Laboratory, 2015 | 3 | 2015 |
| Exploring the Temperature Dependent Solid-State ALC Spectrum of the C6H6Mu• Radical with Ab-Initio Simulation Techniques S Sturniolo, L Liborio, FL Pratt, SP Cottrell, DB Jochym, B Montanari Proceedings of the 14th International Conference on Muon Spin Rotation …, 2018 | 1 | 2018 |
| Large scale CASTEP calculations to interpret solid-state NMR and Vibrational Spectroscopy experiments BC Shih, DB Jochym, K Refson, JR Yates Tech. Rep. eCSE04-010 (archer. ac. uk, 4th eCSE call), 0 | 1 | |
| Hybrid Time-Dependent Density Functional Theory in CASTEP: a dCSE Project Part 2: Atomic Forces in Excited Electronic States DB Jochym | 1 | |
| Observation of a molecular muonium polaron and its application to probing magnetic and electronic states M Rogers, T Prokscha, G Teobaldi, L Liborio, S Sturniolo, E Poli, ... Physical Review B 104 (6), 064429, 2021 | | 2021 |
