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  • Currently displaying 61 - 80 of 343 publications
Author(s)
Publication title
Journal Name
Publication year
Crumbling crystals: on the dissolution mechanism of NaCl in water
N O'Neill, C Schran, SJ Cox, A Michaelides
Physical chemistry chemical physics : PCCP
(2024)
26
(doi: 10.1039/d4cp03115f)
Nuclear quantum effects induce superionic proton transport in nanoconfined water
P Ravindra, XR Advincula, BX Shi, SW Coles, A Michaelides, V Kapil
(2024)
Bringing Molecules Together: Synergistic Coadsorption at Dopant Sites of Single Atom Alloys.
F Berger, J Schumann, R Réocreux, M Stamatakis, A Michaelides
J Am Chem Soc
(2024)
146
(doi: 10.1021/jacs.4c07621)
Introduction to machine learning potentials for atomistic simulations
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
(2024)
(doi: 10.48550/arxiv.2410.00626)
The wetting of H2O by CO2
SGH Brookes, V Kapil, C Schran, A Michaelides
The Journal of Chemical Physics
(2024)
161
(doi: 10.1063/5.0224230)
Quasi-one-dimensional hydrogen bonding in nanoconfined ice
P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil
Nature communications
(2024)
15
(doi: 10.1038/s41467-024-51124-z)
H2O ices in the Solar System
CG Salzmann, A Amon, ST Bramwell, CL Bull, B Chikani, MB Davies, MG Fox-Powell, H Fraser, SO Halukeerthi, RE Hamp, M Hart, P Harvey, TF Headen, A Michaelides, BJ Murray, LC Pardo, A Rosu-Finsen, A Sella, Z Sharif, JJ Shephard, B Slater, SK Talewar, H Wu
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2024)
80
How Accurate are Simulations and Experiments for the Lattice Energies of Molecular Crystals?
F Della Pia, A Zen, D Alfè, A Michaelides
Phys Rev Lett
(2024)
133
(doi: 10.1103/PhysRevLett.133.046401)
First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects
V Kapil, DP Kovacs, G Csanyi, A Michaelides
FARADAY DISCUSSIONS
(2024)
249
(doi: 10.1039/d3fd00113j)
Quasi-one-dimensional hydrogen bonding in nanoconfined ice
P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil
(2024)
(doi: 10.48550/arxiv.2312.01340)
Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions
C Cafolla, T Bui, TTB Le, A Zen, WJ Tay, A Striolo, A Michaelides, HC Greenwell, K Voïtchovsky
Materials Today Physics
(2024)
46
(doi: 10.1016/j.mtphys.2024.101504)
The Wetting of H$_2$O by CO$_2$
SGH Brookes, V Kapil, C Schran, A Michaelides
(2024)
(doi: 10.48550/arxiv.2406.15230)
Control of proton transport and hydrogenation in double-gated graphene
J Tong, Y Fu, D Domaretskiy, F Della Pia, P Dagar, L Powell, D Bahamon, S Huang, B Xin, RN Costa Filho, LF Vega, IV Grigorieva, FM Peeters, A Michaelides, M Lozada-Hidalgo
Nature
(2024)
630
(doi: 10.1038/s41586-024-07435-8)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
BX Shi, DJ Wales, A Michaelides, CW Myung
Journal of Chemical Theory and Computation
(2024)
20
(doi: 10.1021/acs.jctc.4c00379)
Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene
IC Popoola, BX Shi, F Berger, A Zen, D Alfè, A Michaelides, YS Al-Hamdani, .
(2024)
(doi: 10.48550/arxiv.2406.03795)
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.
O Niamh, S Benjamin, F Kara, A Michaelides, C Schran
The journal of physical chemistry letters
(2024)
15
(doi: 10.1021/acs.jpclett.4c01030)
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil
(2024)
(doi: 10.48550/arxiv.2405.20217)
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
N O'Neill, BX Shi, K Fong, A Michaelides, C Schran
(2024)
(doi: 10.48550/arxiv.2311.01527)
The Interplay of Solvation and Polarization Effects on Ion Pairing in Nanoconfined Electrolytes.
KD Fong, B Sumić, N O'Neill, C Schran, CP Grey, A Michaelides
Nano Letters
(2024)
24
(doi: 10.1021/acs.nanolett.4c00890)
The interplay of solvation and polarization effects on ion pairing in nanoconfined electrolytes
K Fong, B Sumic, N O'Neill, C Schran, C Grey, A Michaelides
(2024)
(doi: 10.26434/chemrxiv-2024-r67mx)
Yusuf Hamied Department of Chemistry
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