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- Currently displaying 1 - 20 of 274 publications
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
– Journal of Chemical Physics
(2025)
162,
114122
(doi: 10.1063/5.0235715)
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.
– J Chem Phys
(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 Letters
(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
– Nat Nanotechnol
(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.
– 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
(2024)
37,
073002
(doi: 10.1088/1361-648X/ad9657)
Ultracompact Electrical Double Layers at TiO2(110) Electrified Interfaces
– Journal of the American Chemical Society
(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
– Journal of the American Chemical Society
(2024)
146,
28119
(doi: 10.1021/jacs.4c07621)
The wetting of H2O by CO2.
– The Journal of chemical physics
(2024)
161,
084711
(doi: 10.1063/5.0224230)
Quasi-one-dimensional hydrogen bonding in nanoconfined ice.
– Nature communications
(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)
Control of proton transport and hydrogenation in double-gated graphene.
– Nature
(2024)
630,
619
(doi: 10.1038/s41586-024-07435-8)