An Atlas and Design Rules for Single- and Dual-Atom Alloys
F Berger, Y Wang, ECH Sykes, A Michaelides
(2026)
Breaking Water at Graphene Defects
SGH Brookes, IC Popoola, F Berger, KD Fong, A Michaelides, C Schran
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Structure and dynamics of molecules in angstrom-scale confinement: general discussion.
XR Advincula, NR Aluru, M Barboiu, ML Berrens, H Berthoumieux, L Bocquet, P Carbone, M Chen, R Dhiman, RAW Dryfe, A Fica, M Fröba, ZAH Goodwin, F Henn, M Jaiswal, TM Kamsma, N Kavokine, AS Korkut, AA Kornyshev, M Kumar, JZ Liu, A Michaelides, A Niyogi, A Noy, S Ostoja-Petkowski, S Perkin, L Pierrot Deseilligny, I Popoola, A Radenovic, B Radha, K Raidongia, H Rauch, V Sanguinetti, M Seyffertitz, K Singh, ZS Siwy, MS Strano, S Swayamjyoti, T Vacus, R van Roij, Y Wang, Y Xie, S Yang, Y Zhang, F Zhou
Faraday discussions
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266
Molecular and ion sieving with angstrom-channels: general discussion
XR Advincula, NR Aluru, M Barboiu, H Berthoumieux, L Bocquet, M-L Bocquet, M Chen, R Dhiman, A Fica, ZAH Goodwin, F Henn, C Herrero, TM Kamsma, N Kavokine, AS Korkut, AA Kornyshev, M Kumar, JZ Liu, A Michaelides, A Mount, A Noy, S Ostoja-Petkowski, A Radenovic, S Silva, R van Roij, Y Xie, S Yang
Faraday Discussions
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266
When is nanoconfined water different from interfacial water?
XR Advincula, C Schran, A Michaelides
Faraday discussions
(2026)
266
Stimuli-responsive flows in angstrom-scale channels: general discussion
NR Aluru, M Barboiu, L Bocquet, M-L Bocquet, L Cao, P Carbone, R Dhiman, RAW Dryfe, M Fröba, E Gage, A Ismail, M Jaiswal, TM Kamsma, N Kavokine, AS Korkut, M Kumar, C Liu, JZ Liu, A Michaelides, A Mount, A Noy, I Pagonabarraga, AS Patwari, S Perkin, L Pierrot Deseilligny, A Radenovic, K Raidongia, K Singh, ZS Siwy, D Turculet, Y Wang, Y Xie, Y Zhang
Faraday discussions
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Chemical pressure and vacancies in crystals under nonhydrostatic stress
M Sprik
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Moiré-Induced Symmetry Breaking of Charge Order in van der Waals Heterostructures.
S Sajan, L Pätzold, T Agarwal, C Pfister, H Guo, S Duan, PV Sruthibhai, M Rossi, MN Gastiasoro, S Barja, RP Singh, T Wehling, MM Ugeda
Adv Mater
(2026)
Long-Range Machine Learning of Electron Density for Twisted Bilayer Moiré Materials
Z Lou, AM Lewis, M Rossi
PRX Intelligence
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An Energy Landscape for Elemental Carbon
V Neuman, SW Park, M Wilson, DJ Wales
The Journal of Physical Chemistry Letters
(2026)
Path integral molecular dynamics framework for spin-phonon systems.
I Srpak, MJ Willatt, SC Althorpe, A Alavi
The Journal of Chemical Physics
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Effective classical potential for quantum statistical averages
VG Sadhasivam, SC Althorpe, V Kapil
Physical Review E
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Capsid stabilization reprograms the nuclear fate of the HIV genome.
T Mourer, M Harastani, C Cuche, JI Perez-Lopez, S Tornambe, S Tachon, G Corre, MJ Maristany, J-Y Tinevez, A Gazi, V Poletti, R Collepardo-Guevara, A Sartori-Rupp, F Di Nunzio
Sci Adv
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Evolution of the energy landscape for n-alkanes: n-C14H30 to n-C20H42
SW Park, Y Pillai, P Pracht, DJ Wales
The Journal of Chemical Physics
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165
Origin of exponential operator growth in Hilbert space.
V Sadhasivam, JM Rost, S Althorpe
Physical Review Letters
(2026)
Nonreciprocal dynamics with weak noise: Aperiodic "Escher cycles" and their quasipotential landscape
J Schüttler, RL Jack, ME Cates
Physical Review E
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Compositional control of FUS condensate ageing through aggregation-prone interaction networks
E Pedraza, Ó Rebato, A Feito, F Gámez, P Llombart, AR Tejedor, R Collepardo-Guevara, JR Espinosa
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Fast and Accurate Foundation Models for Equivariant Machine-Learned Interatomic Potentials
SR Kavanagh, CW Tan, M Wang, ML Descoteaux, GDM Nascimento, U Unneberg, L Zichi, F Libbi, N Rivano, A Glover, V Bharadwaj, A Johansson, WC Witt, A Musaelian, B Kozinsky
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Quantum Enhancement of Microcanonical Negative Heat Capacity Features in the Melting of Water Clusters
J Hernández-Rojas, F Calvo, DJ Wales
The journal of physical chemistry letters
(2026)
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Avalanche-like intercalation and intraparticle correlations in graphite.
J Han, GS Phillips, AJ Merryweather, J Lim, C Schnedermann, RL Jack, CP Grey, A Rao
Nature
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656
Nonequilibrium pathways between cluster morphologies in active phase separation: Necking, rupture, and cavitation.
L Yao, ME Cates, RL Jack
Physical review. E
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114
Nodal Error behind Discrepancies between Coupled Cluster and Diffusion Monte Carlo.
S Lambie, PL Ríos, D Kats, A Alavi
Journal of Chemical Theory and Computation
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22
Self-assembly: From blueprints to breakthroughs
L Filion, DJ Kraft, BA Lindquist, J Russo, RL Jack, S Torquato, W Shinoda, S Hiraoka, O Gang
The Journal of chemical physics
(2026)
165
On environmental science computational labs
K Sookhak Lari, GB Davis, JL Rayner, AW Thornton, A Reinhardt, SM Hassanizadeh
Chemical Engineering Journal
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543
When Cubic is Not Isotropic: Phonon–Exciton Decoupling in CuInSnS4 Single Crystals
LK Linke, Y Tomm, X Liu, G Gurieva, DM Többens, P Adams, M Calame, RW Crisp, J Boland, S Kavanagh, S Schorr, M Dimitrievska
Advanced Optical Materials
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