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Simone Sturniolo
Simone Sturniolo
STFC - Scientific Computation Department
Verified email at stfc.ac.uk
Title
Cited by
Cited by
Year
Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython
S Sturniolo, TFG Green, RM Hanson, M Zilka, K Refson, P Hodgkinson, ...
Solid state nuclear magnetic resonance 78, 64-70, 2016
802016
Testing, tracing and isolation in compartmental models
S Sturniolo, W Waites, T Colbourn, D Manheim, J Panovska-Griffiths
PLoS computational biology 17 (3), e1008633, 2021
392021
Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data
M Zilka, DV Dudenko, CE Hughes, PA Williams, S Sturniolo, WT Franks, ...
Physical chemistry chemical Physics 19 (38), 25949-25960, 2017
312017
Breakdown in the efficiency factor of the mixed Magic Sandwich Echo: A novel NMR probe for slow motions
S Sturniolo, K Saalwächter
Chemical Physics Letters 516 (1-3), 106-110, 2011
302011
Weak Intermolecular CH···N Hydrogen Bonding: Determination of 13CH–15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First …
AL Webber, JR Yates, M Zilka, S Sturniolo, AC Uldry, EK Corlett, ...
The Journal of Physical Chemistry A 124 (3), 560-572, 2019
232019
Visualising crystal packing interactions in solid-state NMR: Concepts and applications
M Zilka, S Sturniolo, SP Brown, JR Yates
The Journal of Chemical Physics 147 (14), 2017
222017
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
212013
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
202018
An exact analytical solution for the evolution of a dipole–dipole interacting system under spherical diffusion in magnetic resonance experiments
S Sturniolo, M Pieruccini
Journal of Magnetic Resonance 223, 138-147, 2012
192012
Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C‐13C dipolar couplings
P Thureau, S Sturniolo, M Zilka, F Ziarelli, S Viel, JR Yates, G Mollica
Magnetic Resonance in Chemistry 57 (5), 256-264, 2019
162019
Low-temperature magnetic crossover in the topological kagome magnet TbMn6Sn6
C Mielke III, WL Ma, V Pomjakushin, O Zaharko, S Sturniolo, X Liu, ...
Communications Physics 5 (1), 107, 2022
152022
A Picture of Disorder in Hydrous Wadsleyite—Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching
D McKay, RF Moran, DM Dawson, JM Griffin, S Sturniolo, CJ Pickard, ...
Journal of the American Chemical Society 141 (7), 3024-3036, 2019
152019
Operando NMR electrochemical gating studies of ion dynamics in PEDOT: PSS
D Lyu, Y Jin, PCMM Magusin, S Sturniolo, EW Zhao, S Yamamoto, ...
Nature Materials 22 (6), 746-753, 2023
142023
Modelling the health and economic impacts of population-wide testing, contact tracing and isolation (PTTI) strategies for COVID-19 in the UK
T Colbourn, W Waites, J Panovska-Griffiths, D Manheim, S Sturniolo, ...
142020
Recrystallization processes in cold-crystallized poly (ethylene terephthalate): Interplay between structure evolution and conformational relaxation
A Flores, FJ Baltá-Calleja, G Di Marco, S Sturniolo, M Pieruccini
Polymer 52 (14), 3155-3162, 2011
132011
Testing, tracing and isolation in compartmental models
S Sturniolo, W Waites, T Colbourn, D Manheim, J Panovska-Griffiths
medRxiv, 2020.05. 14.20101808, 2020
122020
A novel analysis for the NMR magic sandwich echo in polymers: application to the α-relaxation in polybutadiene
M Pieruccini, S Sturniolo, M Corti, A Rigamonti
The European Physical Journal B 88, 1-7, 2015
112015
The emergence of cooperative dynamics in polymers as an effect of conformational restrictions: The case of crystallization and an example on heterogeneous confinement
P Calandra, M Pieruccini, S Sturniolo
Thermochimica acta 522 (1-2), 135-143, 2011
112011
Computational prediction of muon stopping sites: A novel take on the unperturbed electrostatic potential method
S Sturniolo, L Liborio
The Journal of Chemical Physics 153 (4), 2020
92020
Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals
S Sturniolo, L Liborio, S Jackson
The Journal of Chemical Physics 150 (15), 2019
92019
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