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Ioan-Bogdan Magdău
Ioan-Bogdan Magdău
Lecturer in Computational and Data-driven Chemistry, Newcastle University
Verified email at newcastle.ac.uk - Homepage
Title
Cited by
Cited by
Year
A novel series of isoreticular metal organic frameworks: realizing metastable structures by liquid phase epitaxy
J Liu, B Lukose, O Shekhah, HK Arslan, P Weidler, H Gliemann, S Bräse, ...
Scientific reports 2, 2012
2502012
Identification of high-pressure phases III and IV in hydrogen: Simulating Raman spectra using molecular dynamics
IB Magdău, GJ Ackland
Physical Review B 87 (17), 174110, 2013
692013
Dihexyl-substituted poly (3, 4-propylenedioxythiophene) as a dual ionic and electronic conductive cathode binder for lithium-ion batteries
P Das, B Zayat, Q Wei, CZ Salamat, IB Magdau, R Elizalde-Segovia, ...
Chemistry of Materials 32 (21), 9176-9189, 2020
492020
Phonon localization by mass disorder in dense hydrogen-deuterium binary alloy
RT Howie, IB Magdău, AF Goncharov, GJ Ackland, E Gregoryanz
Physical review letters 113 (17), 175501, 2014
492014
Li+ and Oxidant Addition To Control Ionic and Electronic Conduction in Ionic Liquid-Functionalized Conjugated Polymers
D Rawlings, D Lee, J Kim, IB Magdau, G Pace, PM Richardson, ...
Chemistry of Materials 33 (16), 6464-6474, 2021
182021
Infrared Peak Splitting from Phonon Localization in Solid Hydrogen
IB Magdău, GJ Ackland
Phys. Rev. Lett. 118 (14), 145701, 2017
182017
The piezoelectronic stress transduction switch for very large-scale integration, low voltage sensor computation, and radio frequency applications
IB Magdău, XH Liu, MA Kuroda, TM Shaw, J Crain, PM Solomon, ...
Applied Physics Letters 107 (7), 2015
172015
Sum-frequency signals in 2D-terahertz-terahertz-Raman spectroscopy
G Mead, HW Lin, IB Magdau, TF Miller III, GA Blake
The Journal of Physical Chemistry B 124 (40), 8904-8908, 2020
162020
Simple thermodynamic model for the hydrogen phase diagram
IB Magdău, M Marqués, B Borgulya, GJ Ackland
Physical Review B 95 (9), 094107, 2017
162017
A foundation model for atomistic materials chemistry
I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ...
arXiv preprint arXiv:2401.00096, 2023
152023
Appraisal of the realistic accuracy of molecular dynamics of high-pressure hydrogen
GJ Ackland, IB Magdău
Cogent Physics 2 (1), 1049477, 2015
142015
High temperature Raman analysis of hydrogen phase IV from molecular dynamics
IB Magdǎu, GJ Ackland
Journal of Physics: Conference Series 500 (3), 032012, 2014
142014
Machine learning solvation environments in conductive polymers: Application to ProDOT-2hex with solvent swelling
IB Magdau, TF Miller III
Macromolecules 54 (7), 3377-3387, 2021
132021
Interpretation of the THz-THz-Raman spectrum of bromoform
IB Magdau, GJ Mead, GA Blake, TF Miller III
The Journal of Physical Chemistry A 123 (33), 7278-7287, 2019
122019
Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent
IB Magdău, DJ Arismendi-Arrieta, HE Smith, CP Grey, K Hermansson, ...
npj Computational Materials 9 (1), 146, 2023
10*2023
Quantitative Rotational to Librational Transition in Dense H2 and D2
M Peña-Alvarez, V Afonina, P Dalladay-Simpson, XD Liu, RT Howie, ...
The Journal of Physical Chemistry Letters 11 (16), 6626-6631, 2020
102020
Beam dynamics feasibility study for an RFQ sub-harmonic pre-buncher at REX-ISOLDE
IB Magdau, M Fraser
102013
Mace-off23: Transferable machine learning force fields for organic molecules
DP Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, V Kapil, ...
arXiv preprint arXiv:2312.15211, 2023
82023
Raman signal from a hindered hydrogen rotor
PIC Cooke, IB Magdău, M Pena-Alvarez, V Afonina, P Dalladay-Simpson, ...
Phys. Rev. B 102, 064102, 2020
82020
Efficacious calculation of raman spectra in high pressure hydrogen
GJ Ackland, IB Magdau
High Pressure Research 34 (2), 198-204, 2014
82014
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Articles 1–20