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Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Cooperative <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>CO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> capture via oxalate formation on metal-decorated graphene
IC Popoola, BX Shi, F Berger, A Michaelides, A Zen, D Alfè, YS Al-Hamdani
– Physical Review Materials
(2025)
9,
015401
(DOI: 10.1103/physrevmaterials.9.015401)
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies.
H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil
– Faraday discussions
(2025)
256,
120
(DOI: 10.1039/d4fd00107a)
A pseudo-cubic metal–organic cage with conformationally switchable faces for dynamically adaptive guest encapsulation
H Xu, TK Ronson, AW Heard, PCP Teeuwen, L Schneider, P Pracht, JD Thoburn, DJ Wales, JR Nitschke
– Nat Chem
(2025)
1
(DOI: 10.1038/s41557-024-01708-5)
Decoding Phase Separation of Prion-Like Domains through Data-Driven Scaling Laws
MJ Maristany, A Aguirre Gonzalez, JR Espinosa, J Huertas, R Collepardo-Guevara, JA Joseph
(2025)
(DOI: 10.7554/elife.99068)
Decoding Phase Separation of Prion-Like Domains through Data-Driven Scaling Laws
MJ Maristany, A Aguirre Gonzalez, JR Espinosa, J Huertas, R Collepardo-Guevara, JA Joseph
(2025)
(DOI: 10.7554/elife.99068.2)
Momentum tunnelling between nanoscale liquid flows.
B Coquinot, AT Bui, D Toquer, A Michaelides, N Kavokine, SJ Cox, L Bocquet
– Nat Nanotechnol
(2025)
1
(DOI: 10.1038/s41565-024-01842-8)
Nucleosome Spacing Can Fine-Tune Higher Order Chromatin Assembly
L Chen, MJ Maristany, SE Farr, J Luo, BA Gibson, LK Doolittle, JR Espinosa, J Huertas, S Redding, R Collepardo-Guevara, MK Rosen
(2024)
(DOI: 10.1101/2024.12.23.627571)
Charged peptides enriched in aromatic residues decelerate condensate ageing driven by cross-β-sheet formation
I Sanchez-Burgos, A Tejedor, A Feito, R Collepardo-Guevara, J Espinosa
(2024)
(DOI: 10.1101/2024.12.16.628676)
On the chemical potential and grand potential density of solids under non-hydrostatic stress
M Sprik
– Molecular Physics
(2024)
ahead-of-print,
e2441390
(DOI: 10.1080/00268976.2024.2441390)
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
P Pracht, Y Pillai, V Kapil, G Csányi, N Gönnheimer, M Vondrák, JT Margraf, DJ Wales
– Journal of Chemical Theory and Computation
(2024)
20,
10986
(DOI: 10.1021/acs.jctc.4c01157)
On the increase of the melting temperature of water confined in one-dimensional nano-cavities.
F Della Pia, A Zen, V Kapil, FL Thiemann, D Alfè, A Michaelides
– Journal of Chemical Physics
(2024)
161,
224706
(DOI: 10.1063/5.0239452)
Introduction to machine learning potentials for atomistic simulations.
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
– Journal of Physics: Condensed Matter
(2024)
37,
073002
(DOI: 10.1088/1361-648X/ad9657)
Shallow Quantum Scalar Products with Phase Information
LC Tazi, DM Ramo, AJW Thom
(2024)
(DOI: 10.48550/arXiv.2411.19072)
Thermodynamic properties of pinned nanobubbles.
H Zhang, Z Guo, D Frenkel, J Dobnikar, X Zhang
– The Journal of chemical physics
(2024)
161,
204505
(DOI: 10.1063/5.0225131)
Ultracompact Electrical Double Layers at TiO2(110) Electrified Interfaces
IM Nadeem, C Penschke, J Chen, X Torrelles, A Wilson, H Hussain, G Cabailh, O Bikondoa, J Imran, C Nicklin, R Lindsay, J Zegenhagen, MO Blunt, A Michaelides, G Thornton
– J Am Chem Soc
(2024)
146,
33443
(DOI: 10.1021/jacs.4c09911)
InterPro: the protein sequence classification resource in 2025
M Blum, A Andreeva, LC Florentino, SR Chuguransky, T Grego, E Hobbs, BL Pinto, A Orr, T Paysan-Lafosse, I Ponamareva, GA Salazar, N Bordin, P Bork, A Bridge, L Colwell, J Gough, DH Haft, I Letunic, F Llinares-López, A Marchler-Bauer, L Meng-Papaxanthos, H Mi, DA Natale, CA Orengo, AP Pandurangan, D Piovesan, C Rivoire, CJA Sigrist, N Thanki, F Thibaud-Nissen, PD Thomas, SCE Tosatto, CH Wu, A Bateman
– Nucleic Acids Research
(2024)
53,
d444
(DOI: 10.1093/nar/gkae1082)
On the characteristics of helium filled nano-pores in amorphous silicon thin films
B Lacroix, A Fernández, NC Pyper, AJW Thom, CT Whelan
– Applied Surface Science
(2024)
683,
161772
(DOI: 10.1016/j.apsusc.2024.161772)
Capturing single-molecule properties does not ensure accurate prediction of biomolecular phase diagrams
A Feito, I Sanchez-Burgos, A Rey, R Collepardo-Guevara, JR Espinosa, AR Tejedor
– Molecular Physics
(2024)
122,
e2425757
(DOI: 10.1080/00268976.2024.2425757)
Dynamically arrested condensate fusion creates complex structures with varying material properties
N Erkamp, I Sanchez-Burgos, A Zhou, T Krug, S Qamar, T Sneideris, E Zhang, K Nakajima, A Chen, R Collepardo-Guevara, J van Hest, P St George-Hyslop, D Weitz, J Espinosa, T Knowles
(2024)
(DOI: 10.1101/2024.11.15.623768)
Ring Currents in the Clar Goblet Calculated Using Configurational State Averaging
TK Dickens, RB Mallion, PW Fowler, BT Pickup, J Mowll-Clarke
– Journal of Physical Chemistry A
(2024)
128,
10181
(DOI: 10.1021/acs.jpca.4c05393)

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