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
1411 * 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
48 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
33 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 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 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
20 2018 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 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 Development of non-local density functional methods DB Jochym
Durham University, 2008
11 2008 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 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
Journal of Applied Crystallography 55 (6), 1689-1703, 2022
9 2022 Pressure-induced Pb–Pb bonding and phase transition in Pb2SnO4 D Spahr, M Stękiel, D Zimmer, L Bayarjargal, K Bunk, W Morgenroth, ...
Acta Crystallographica Section B: Structural Science, Crystal engineering …, 2020
7 2020 Exchange-correlation holes in metal surfaces using nonlocal density-functional theory DB Jochym, SJ Clark
Physical Review B 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 C6 H6 Mu• 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 eCSE10-10: Enhancing long-range dispersion interaction functionality of CASTEP PJP Byrne, DB Jochym, DL Geatches, M IJ, PJ Probert, I Rosbottom, ...
2018