Yusuf Hamied Department of Chemistry

Recent Publications from the Theory Research Interest Group

Efficient searches for low-energy structures in clusters with thousands of particles: Application to the Thomson problem.
P Amore, DJ Wales
The Journal of Chemical Physics
(2026)
165
(doi: 10.1063/5.0355867)
Strain-Dependent Wetting of Graphene
DW Lim, XR Advincula, WC Witt, A Michaelides, FL Thiemann, C Schran
(2026)
(doi: 10.48550/arxiv.2601.20134)
A fast summation method for the DFT-D3 dispersion correction
V Valeeva, CH Ho, M Geiger, F Pellegrini, G Csányi, E Kucukbenli, C Ortner
(2026)
(doi: 10.48550/arxiv.2607.15103)
Electrostatic control of chromatin compaction safeguards against apoptotic DNA release.
MFD Spicer, S Wijma, N Schütte, J Huertas, MJ Maristany, JI Pérez López, L Chen, M Alaabo, MK Rosen, R Collepardo-Guevara, DW Gerlich
The EMBO Journal
(2026)
(doi: 10.1038/s44318-026-00932-8)
Tensor-reduced atomic density representations
JP Darby, DP Kovács, I Batatia, MA Caro, GLW Hart, C Ortner, G Csányi
(2026)
(doi: 10.48550/arxiv.2210.01705)
The AML-Associated A338V Mutation Rewires GPR183 Signaling through C-Terminal Ensemble Redistribution.
L Andersson, PA Wesołowski, L Jahrstorfer, AD Rosa, T Heger, V Neuman, AK Sieradzan, DJ Wales, P Kozielewicz
Journal of the American Chemical Society
(2026)
148
(doi: 10.1021/jacs.6c10287)
Efficient Searches for Low-Energy Structures in Clusters with Thousands of Particles: Application to the Thomson Problem
P Amore, DJ Wales
(2026)
RNA Synthesis and Degradation Regulate Biomolecular Condensates through Nonequilibrium Feedback
I Sanchez-Burgos, AR Tejedor, A Ocana, JR Espinosa, R Collepardo-Guevara
ACS Central Science
(2026)
(doi: 10.1021/acscentsci.6c00933)
Ring Currents in Open-Shell Condensed Benzenoid Homologues of Some Extended Clar's Goblets
TK Dickens, RB Mallion
The Journal of Physical Chemistry A
(2026)
130
(doi: 10.1021/acs.jpca.6c04818)
Assessing the Transferability of General-Purpose MachineLearning Interatomic Potentials for Heterogeneous Catalysis with HetCat26
A Peuch, G Kler-Young, K Niu, J Hwang, M Mavrikakis, A Michaelides, F Berger
(2026)
(doi: 10.48550/arxiv.2609.30621)
PepSpace: An Automated, Physics-Driven Directed Evolution Platform for the De Novo Design of Specific Peptide Binders and Condensate Modulators
J Oller-Iscar, AR Tejedor, A Feito, M Velasco-Estevez, A Ocaña, R Collepardo-Guevara, JR Espinosa
(2026)
(doi: 10.64898/2026.09.18.752684)
Real-space imaging of Thomson charge configurations in superfluid helium nanodroplets
Anonymous
Physical Review Letters
(2026)
137
(doi: 10.1103/qby4-bm6q)
An additive reference correction scheme for the transcorrelated method
J Hauskrecht, K Simula, Y Cheng, EMC Christlmaier, D Kats, A Alavi
J Chem Phys
(2026)
165
(doi: 10.1063/5.0349731)
Fast and Accurate Equivariant Foundation Models for Atomistic Simulation
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
(2026)
(doi: 10.48550/arxiv.2607.28461)
Molecular simulations of chromatin-associated biomolecular condensates.
MJ Maristany, K Russell, I Perez Lopez, J Huertas, R Collepardo-Guevara
Curr Opin Struct Biol
(2026)
101
(doi: 10.1016/j.sbi.2026.103378)
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
(2026)
(doi: 10.48550/arxiv.2609.11602)
Thermal conductivity predictions with foundation atomistic models.
B Póta, P Ahlawat, G Csányi, M Simoncelli
Nature Communications
(2026)
17
(doi: 10.1038/s41467-026-76391-w)
When is nanoconfined water different from interfacial water?
XR Advincula, C Schran, A Michaelides
Faraday discussions
(2026)
266
(doi: 10.1039/d5fd00165j)
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
(2026)
266
(doi: 10.1039/d6fd90017h)
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
(2026)
266
(doi: 10.1039/d6fd90018f)
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
(2026)
266
(doi: 10.1039/d6fd90016j)
Chemical pressure and vacancies in crystals under nonhydrostatic stress
M Sprik
(2026)
Presynaptic accumulation of APP-CTFβ may contribute to synaptic dysfunction in Alzheimer’s disease
A Kapadia, F Schuhmann, E Daskin, J Walter, I Lindahl, N Rahmani, THJ Morrema, AJM Rozemuller, BDC Boon, W Pezeshkian, A-S Hafner
EMBO Journal
(2026)
45
(doi: 10.1038/s44318-026-00899-6)
3D Printed X-ray Compatible Microfluidics for Online Characterization of Hexosomes: A Synchrotron SAXS-on-Chip Study with Molecular Dynamics Insights
Z Babaie, M Valério, F Schuhmann, M Dimaki, B Rezaei, W Pezeshkian, SS Keller, WE Svendsen, PCT Souza, A Yaghmur
(2026)
(doi: 10.64898/2026.08.31.748233)
Yusuf Hamied Department of Chemistry
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