Yusuf Hamied Department of Chemistry

Recent Publications from the Theory Research Interest Group

Single-molecule nucleosome spacing coordinates chromatin fiber interactions
K Zhang, MJ Maristany, J Huertas, R Collepardo-Guevara, V Ramani
(2026)
(doi: 10.64898/2026.06.02.729033)
Accelerated Reaction Exploration across Scales: a Hybrid Operando and Modelling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide
J Jaafar, Y Fan, M Kazemzadeh-Atoufi, R Mizuta, J Yang, JEN Swallow, E Jones, M Van Spronsen, G Held, RS Weatherup, P Voorhees, DJ Wales, G Csanyi, S Hofmann
Journal of the American Chemical Society
(2026)
148
(doi: 10.1021/jacs.6c03511)
Transcorrelated wave-function framework for solids: An application to bulk and defected silicon
K Simula, J Hauskrecht, EMC Christlmaier, P Lopez-Rios, D Kats, D Usvyat, A Alavi
Physical Review B
(2026)
113
(doi: 10.1103/d65l-5865)
Comparison of predictive approaches to the dynamics of activated catalytic processes.
G Conter, T Roongcharoen, DJ Wales, A Fortunellia
Physical Chemistry Chemical Physics
(2026)
(doi: 10.1039/d6cp01329e)
RNA synthesis and degradation regulate biomolecular condensates through non-equilibrium feedback
I Sanchez-Burgos, AR Tejedor, A Ocana, J R. Espinosa, R Collepardo-Guevara
(2026)
(doi: 10.64898/2026.05.11.724287)
Mechanisms for the formation of active sites in single-atom alloys.
I Karageorgiou, A Michaelides, F Berger
Nanoscale
(2026)
18
(doi: 10.1039/d5nr05517b)
Observing the mechanism of delayed collapse in colloidal gels: Yielding while becoming stronger
R Cheng, MA Faers, F Turci, A Mauleon-Amieva, TB Liverpool, RL Jack, CP Royall
Proc Natl Acad Sci U S A
(2026)
123
(doi: 10.1073/pnas.2528499123)
Comparison of Protein–Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields
KK Bojarski, PA Wesołowski, D Dewan, ŁJ Dziadek, V Neuman, BR Brooks, J Czub, M Zacharias, AK Sieradzan, DJ Wales
Journal of Chemical Information and Modeling
(2026)
66
(doi: 10.1021/acs.jcim.5c03159)
Transcorrelated approach to the thermodynamic limit
H Luo, A Alavi
Physical Review B
(2026)
113
(doi: 10.1103/jwz7-f23z)
RNA2PS: A sequence-specific coarse-grained RNA model linking structure, thermodynamics and phase separation
AR Tejedor, J Luengo-Márquez, J Oller-Iscar, J Ramirez, A Ocana, R Collepardo-Guevara, P Llombart, JR Espinosa
(2026)
(doi: 10.64898/2026.04.24.720717)
When is nanoconfined water different from interfacial water?
XR Advincula, C Schran, A Michaelides
Faraday Discuss
(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)
Nuclear quantum effects amplify autoionization-driven superionic behaviour in nanoconfined monolayer water
P Ravindra, XR Advincula, BX Shi, SW Coles, A Michaelides, V Kapil
Chemical Science
(2026)
(doi: 10.1039/d6sc00138f)
Infrared and Raman perspectives on vibrational coupling in liquid water
C Haggard, Y Litman, SC Althorpe
The Journal of Chemical Physics
(2026)
164
(doi: 10.1063/5.0325115)
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)
Impacts of Quinone Structure on Trade-Offs Between Redox Potential and CO<sub>2</sub> Binding Strength.
JS Taylor, AC Forse, AJW Thom
Chemphyschem : a European journal of chemical physics and physical chemistry
(2026)
27
(doi: 10.1002/cphc.202500472)
Nucleation Kinetics Reveals a Distinct Biological Function Space of Biomolecular Condensates.
L-T Deck, SN Pacheco, H Ausserwöger, D Frenkel, NA Erkamp, TPJ Knowles
Advanced science (Weinheim, Baden-Wurttemberg, Germany)
(2026)
13
(doi: 10.1002/advs.202522585)
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, MJ Maristany, JI Perez-Lopez, R Collepardo-Guevara
Curr Opin Genet Dev
(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
J Am Chem Soc
(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)
Yusuf Hamied Department of Chemistry
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