Yusuf Hamied Department of Chemistry

Recent Publications from the Theory Research Interest Group

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)
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, J Rene Espinosa
(2026)
(doi: 10.64898/2026.09.18.752684)
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)
Molecular simulations of chromatin-associated biomolecular condensates.
MJ Maristany, K Russell, I Perez Lopez, J Huertas, R Collepardo-Guevara
Current Opinion in Structural Biology
(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)
When is nanoconfined water different from interfacial water?
XR Advincula, C Schran, A Michaelides
Faraday Discuss
(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 Discuss
(2026)
266
(doi: 10.1039/d6fd90017h)
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 Discuss
(2026)
266
(doi: 10.1039/d6fd90016j)
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)
Chemical pressure and vacancies in crystals under nonhydrostatic stress
M Sprik
(2026)
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)
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
Advanced Materials
(2026)
(doi: 10.1002/adma.74730)
Long-Range Machine Learning of Electron Density for Twisted Bilayer Moiré Materials
Z Lou, AM Lewis, M Rossi
PRX Intelligence
(2026)
1
(doi: 10.1103/4575-9cmx)
An Energy Landscape for Elemental Carbon
V Neuman, SW Park, M Wilson, DJ Wales
The Journal of Physical Chemistry Letters
(2026)
(doi: 10.1021/acs.jpclett.6c02357)
Path integral molecular dynamics framework for spin-phonon systems.
I Srpak, MJ Willatt, SC Althorpe, A Alavi
J Chem Phys
(2026)
165
(doi: 10.1063/5.0337420)
Effective classical potential for quantum statistical averages
VG Sadhasivam, SC Althorpe, V Kapil
Physical Review E
(2026)
114
(doi: 10.1103/zr37-gtc5)
Design Space of Self--Consistent Electrostatic Machine Learning Interatomic Potentials
WJ Baldwin, I Batatia, M Vondrák, JT Margraf, G Csányi
(2026)
(doi: 10.48550/arxiv.2603.14700)
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
Science advances
(2026)
12
(doi: 10.1126/sciadv.aef9469)
Origin of exponential operator growth in Hilbert space.
V Sadhasivam, JM Rost, S Althorpe
Physical Review Letters
(2026)
(doi: 10.1103/81ws-xw2t)
Evolution of the energy landscape for n-alkanes: n-C14H30 to n-C20H42
SW Park, Y Pillai, P Pracht, DJ Wales
J Chem Phys
(2026)
165
(doi: 10.1063/5.0343219)
Nonreciprocal dynamics with weak noise: Aperiodic "Escher cycles" and their quasipotential landscape.
J Schüttler, RL Jack, ME Cates
Physical Review E
(2026)
114
(doi: 10.1103/slp9-rd27)
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
(2026)
(doi: 10.64898/2026.07.31.741205)
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
(2026)
(doi: 10.48550/arxiv.2607.28461)
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)
17
(doi: 10.1021/acs.jpclett.6c02032)
Yusuf Hamied Department of Chemistry
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