Yusuf Hamied Department of Chemistry

Recent Publications from the Theory Research Interest Group

When Is Nanoconfined Water Different From Interfacial Water?
XR Advincula, C Schran, A Michaelides
Faraday discussions
(2026)
(doi: 10.1039/d5fd00165j)
Accelerating point defect simulations using data-driven and machine learning approaches
A Mannodi-Kanakkithodi, M Huang, P Gorai, SR Kavanagh
(2026)
Infrared and Raman perspectives on vibrational coupling in liquid water
C Haggard, Y Litman, SC Althorpe
J Chem Phys
(2026)
164
(doi: 10.1063/5.0325115)
Mechanisms for the formation of active sites in single-atom alloys
I Karageorgiou, A Michaelides, F Berger
Nanoscale
(2026)
(doi: 10.1039/d5nr05517b)
Nanoconfined superionic water is a molecular superionic.
SW Coles, A Hajibabaei, V Kapil, XR Advincula, C Schran, SJ Cox, A Michaelides
Science advances
(2026)
12
(doi: 10.1126/sciadv.adz6392)
Linker histone H1 functions as a liquid-like glue to organize chromatin in living human cells
MA Shimazoe, J Huertas, C Phillips, S Ide, S Tamura, S Farr, SS Ashwin, M Sasai, R Collepardo-Guevara, K Maeshima
Science Advances
(2026)
12
(doi: 10.1126/sciadv.aec9801)
Nucleation Kinetics Reveals a Distinct Biological Function Space of Biomolecular Condensates.
L-T Deck, SN Pacheco, H Ausserwöger, D Frenkel, NA Erkamp, TPJ Knowles
Adv Sci (Weinh)
(2026)
(doi: 10.1002/advs.202522585)
Impacts of Quinone Structure on Trade‐Offs Between Redox Potential and CO2 Binding Strength
JS Taylor, AC Forse, AJW Thom
Chemphyschem
(2026)
27
(doi: 10.1002/cphc.202500472)
Decoding the Structural and Functional Impact of the Leukaemia-Associated A338V Mutation in GPR183
L Andersson, PA Wesolowski, L Jahrstorfer, A De Rosa, T Heger, V Neuman, AK Sieradzan, DJ Wales, P Kozielewicz
(2026)
(doi: 10.64898/2026.03.30.715362)
Length Scale-Dependent Dynamics in Electrostatic Protein Coacervates
E Pedraza, AR Tejedor, ÁS Zorita, R Collepardo-Guevara, D de Sancho, P Llombart, JR Espinosa
(2026)
(doi: 10.64898/2026.03.27.714715)
Exact large deviations and emergent long-range correlations in sequential quantum East circuits
J Li, B Bertini, JP Garrahan, RL Jack
Physical Review B
(2026)
113
(doi: 10.1103/72kx-56lt)
Pushing the experimental resolution boundary in chromatin fibre organisation using multiscale simulations
J Huertas, M Julia Maristany, JI Perez-Lopez, R Collepardo-Guevara
Current Opinion in Genetics & Development
(2026)
98
(doi: 10.1016/j.gde.2026.102464)
When Cubic Is Not Isotropic: Phonon-Exciton Decoupling in CuInSnS$_4$ Single Crystals
LK Linke, Y Tomm, X Liu, G Gurieva, DM Tobbens, P Adams, M Calame, RW Crisp, J Boland, S Kavanagh, S Schorr, M Dimitrievska
(2026)
(doi: 10.48550/arxiv.2603.20159)
Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces
XR Advincula, KD Fong, Y Wang, C Schran, M Bonn, A Michaelides, Y Litman
Journal of the American Chemical Society
(2026)
148
(doi: 10.1021/jacs.5c20209)
Modular construction of Jastrow factors for the transcorrelated method.
JP Haupt, M-A Filip, EMC Christlmaier, Y Cheng, J Hauskrecht, A Alavi
J Chem Phys
(2026)
164
(doi: 10.1063/5.0315703)
Energy Landscape Analysis of Membrane Proteins Using NMR-Based Hybrid Restraint Potentials.
D Dewan, Y Wang, A De Simone, DJ Wales
Journal of Chemical Theory and Computation
(2026)
(doi: 10.1021/acs.jctc.5c02070)
Interplay between Local Diffusion, Concentration, and Inter-Protein Alignment Promotes Cross-β-Sheet Transitions at Condensate Interfaces
A Castro, J Luengo-Márquez, AR Tejedor, R Collepardo-Guevara, M Papp, P Arosio, A Ocaña, I Sanchez-Burgos, JR Espinosa
(2026)
(doi: 10.64898/2026.03.05.709844)
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
N O'Neill, BX Shi, WC Witt, BI Armstrong, WJ Baldwin, P Raiteri, C Schran, A Michaelides, JD Gale
(2026)
(doi: 10.48550/arxiv.2603.06800)
The second Gibbs paradox.
D Frenkel
The Journal of chemical physics
(2026)
164
(doi: 10.1063/5.0314217)
False Metallization in Short-Ranged Machine Learned Interatomic Potentials
IJ Parker, MJ Hoffmann, WJ Baldwin, S Han, S Gupta, KD Fong, A Michaelides, C Schran, S De, G Csányi
(2026)
(doi: 10.48550/arxiv.2603.04228)
Condensate-Driven Transcriptional Reprogramming Defines Core Vulnerabilities in Esophageal and Gastric Cancers
L Alvarez-Carrion, AR Tejedor, JA Ardura, V Alonso, C Alonso-Moreno, R Collepardo-Guevara, I Gutierrez-Rojas, C Privat, V Moreno, E Calvo, B Gyorffy, JR Espinosa, A Ocana
(2026)
(doi: 10.64898/2026.02.23.707358)
Electrostatic control of chromatin compaction safeguards against apoptotic DNA release
MFD Spicer, S Wijma, N Schütte, J Huertas, MJ Maristany, JIP López, L Chen, M Alaabo, MK Rosen, R Collepardo-Guevara, DW Gerlich
(2026)
(doi: 10.64898/2026.02.23.707452)
Exploiting the path-integral radius of gyration in open quantum dynamics.
AC Hunt, SC Althorpe
The Journal of Chemical Physics
(2026)
164
(doi: 10.1063/5.0314385)
Band-Like Transport and Cation Off-Centring in Ag/Bi-Based Solar Absorbers
Y-T Huang, Y Wang, G Fields, P Cong, Y Wang, JEN Swallow, A Roy, JM Woolley, V Rotaru, M Guc, L van Turnhout, M Aouane, E Suard, D Kubicki, A Pérez-Rodríguez, A Sadhanala, A Rao, D Friedrich, RS Weatherup, SJ Clarke, SR Kavanagh, RLZ Hoye
(2026)
(doi: 10.48550/arxiv.2602.22024)
Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells
C López, SR Kavanagh, P Benítez, E Saucedo, A Walsh, DO Scanlon, C Cazorla
Chemistry of materials : a publication of the American Chemical Society
(2026)
38
(doi: 10.1021/acs.chemmater.5c03275)
Yusuf Hamied Department of Chemistry
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