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- Currently displaying 1 - 20 of 274 publications
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals.
Chemical science
(2025)
16
11419
(doi: 10.1039/d5sc01325a)
Protons accumulate at the graphene-water interface
ACS Nano
(2025)
19
17728
(doi: 10.1021/acsnano.5c02053)
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset.
The Journal of chemical physics
(2025)
162
144107
(doi: 10.1063/5.0254021)
On the physical origins of reduced ionic conductivity in nanoconfined electrolytes
ACS nano
(2025)
19
13191
(doi: 10.1021/acsnano.4c18956)
Efficient exploration of reaction pathways using reaction databases and active learning
The Journal of chemical physics
(2025)
162
114122
(doi: 10.1063/5.0235715)
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.
The Journal of chemical physics
(2025)
162
092501
(doi: 10.1063/5.0251501)
Defects induce phase transition from dynamic to static rippling in graphene
Proceedings of the National Academy of Sciences of the United States of America
(2025)
122
e2416932122
(doi: 10.1073/pnas.2416932122)
Importance of Ion Size on the Dominance of Water–Ion Versus Water–Water Interactions in Au-Supported Solvatomers
Nano Lett
(2025)
25
2188
(doi: 10.1021/acs.nanolett.4c05184)
Cooperative CO2 capture via oxalate formation on metal-decorated graphene
Physical Review Materials
(2025)
9
015401
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Faraday Discussions
(2025)
256
120
(doi: 10.1039/d4fd00107a)
Momentum tunnelling between nanoscale liquid flows.
Nature nanotechnology
(2025)
20
397
(doi: 10.1038/s41565-024-01842-8)
On the increase of the melting temperature of water confined in one-dimensional nano-cavities.
The Journal of chemical physics
(2024)
161
224706
(doi: 10.1063/5.0239452)
Introduction to machine learning potentials for atomistic simulations.
Journal of physics. Condensed matter : an Institute of Physics journal
(2024)
37
073002
(doi: 10.1088/1361-648x/ad9657)
Ultracompact Electrical Double Layers at TiO2(110) Electrified Interfaces.
J Am Chem Soc
(2024)
146
33443
(doi: 10.1021/jacs.4c09911)
Crumbling crystals: on the dissolution mechanism of NaCl in water
Physical Chemistry Chemical Physics
(2024)
26
26933
(doi: 10.1039/d4cp03115f)
Bringing Molecules Together: Synergistic Coadsorption at Dopant Sites of Single Atom Alloys.
J Am Chem Soc
(2024)
146
28119
(doi: 10.1021/jacs.4c07621)
Quasi-one-dimensional hydrogen bonding in nanoconfined ice.
Nat Commun
(2024)
15
7301
(doi: 10.1038/s41467-024-51124-z)
How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?
Physical Review Letters
(2024)
133
046401
Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions
Materials Today Physics
(2024)
46
101504
(doi: 10.1016/j.mtphys.2024.101504)