skip to content
Home

Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Differential stability and dynamics of DNA-based and RNA-based coacervates affect non-enzymatic RNA chemistry
KK Nakashima, FZ Mihoubi, JS Saraya, KO Russell, F Rahmatova, JD Robinson, MJ Maristany, J Huertas, R Rubio-Sánchez, R Collepardo-Guevara, DK O’Flaherty, C Bonfio
– Nature Communications
(2025)
16,
9296
(DOI: 10.1038/s41467-025-64335-9)
Oct4 clusters promote DNA accessibility by enhancing chromatin plasticity
J Huertas, MJ Maristany, R Collepardo-Guevara
(2025)
(DOI: 10.1101/2025.10.20.683403)
Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models.
H Poudel, PH Shaon, DJ Wales, DM Leitner
– Physical Chemistry Chemical Physics
(2025)
(DOI: 10.1039/d5cp02918j)
Transcorrelated methods for multireference problems
JP Haupt, EMC Christlmaier, P López Ríos, NA Bogdanov, D Kats, A Alavi
– Journal of Chemical Physics
(2025)
163,
144113
(DOI: 10.1063/5.0282673)
When Are Dopant d-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys.
F Berger, A Michaelides
– J Am Chem Soc
(2025)
147,
37079
(DOI: 10.1021/jacs.5c07771)
Entropy production rate in thermodynamically consistent flocks
T Agranov, RL Jack, ME Cates, E Fodor
– New Journal of Physics
(2025)
27,
104602
(DOI: 10.1088/1367-2630/ae0c2e)
Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields.
Y Litman, A Michaelides
– Journal of the American Chemical Society
(2025)
jacs.5c12397
(DOI: 10.1021/jacs.5c12397)
Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans.
P Wesolowski, D Wales, K Bojarski
– The Journal of Physical Chemistry B
(2025)
129,
9953
(DOI: 10.1021/acs.jpcb.5c04919)
Unexpected Oversolubility of CO2 Measured at Electrode–Electrolyte Interfaces
Z Coady, SGH Brookes, Z Shen, BJ Rhodes, G Mapstone, Z Xu, W Yu, H Nishihara, C Schran, A Michaelides, AC Forse
– Journal of the American Chemical Society
(2025)
147,
36310
(DOI: 10.1021/jacs.5c09712)
Predicting Saturation Concentrations of Phase-Separating Proteins via Thermodynamic Integration
E Pedraza, AR Tejedor, A Feito, F Gámez, R Collepardo-Guevara, E Sanz, JR Espinosa
– Journal of chemical theory and computation
(2025)
21,
9919
(DOI: 10.1021/acs.jctc.5c00765)
Individual and Cooperative Superexchange Enhancement in Cuprates
T Jiang, NA Bogdanov, A Alavi, J Chen
– Journal of Chemical Theory and Computation
(2025)
21,
9364
(DOI: 10.1021/acs.jctc.5c00755)
Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non-covalent interaction energies in the A24 dataset.
S Lambie, C Rickert, D Usvyat, A Alavi, D Kats
– J Chem Phys
(2025)
163,
111101
(DOI: 10.1063/5.0280601)
Thermodynamics of a compressible lattice gas crystal: Generalized Gibbs-Duhem equation and adsorption.
M Sprik
– Journal of Chemical Physics
(2025)
163,
114702
(DOI: 10.1063/5.0283508)
Transcorrelated theory for transition-metal atoms
K Simula, M-A Filip, A Alavi
– Physical Review A
(2025)
112,
032805
(DOI: 10.1103/2ttg-789l)
The energy landscape of folding in n-C14H30 described by a machine-learned potential.
TC Allison, JM Bowman, PL Houston, Y Pillai, C Qu, DJ Wales
– The Journal of Chemical Physics
(2025)
163,
104307
(DOI: 10.1063/5.0289549)
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
F Della Pia, BX Shi, YS Al-Hamdani, D Alfé, TA Anderson, M Barborini, A Benali, M Casula, ND Drummond, M Dubecký, C Filippi, PRC Kent, JT Krogel, P López Ríos, A Lüchow, Y Luo, A Michaelides, L Mitas, K Nakano, RJ Needs, MC Per, A Scemama, J Schultze, R Shinde, E Slootman, S Sorella, A Tkatchenko, M Towler, CJ Umrigar, LK Wagner, WA Wheeler, H Zhou, A Zen
– Journal of Chemical Physics
(2025)
163,
104110
(DOI: 10.1063/5.0272974)
Learning strategies for optimised fitness in a model of cyclic dominance
H Yu, RL Jack
– New Journal of Physics
(2025)
27,
084604
(DOI: 10.1088/1367-2630/adfd05)
Charged peptides enriched in aromatic residues decelerate condensate ageing driven by cross-β-sheet formation
I Sanchez-Burgos, AR Tejedor, A Castro, A Feito, R Collepardo-Guevara, JR Espinosa
– Nat Commun
(2025)
16,
8050
(DOI: 10.1038/S41467-025-62686-X)
Aperiodic defects in periodic solids
RH Lavroff, D Kats, L Maschio, NA Bogdanov, A Alavi, AN Alexandrova, D Usvyat
– Journal of Chemical Physics
(2025)
163,
084105
(DOI: 10.1063/5.0270254)
Deterministic optimization of Jastrow factors.
M-A Filip, EMC Christlmaier, JP Haupt, D Kats, P López Ríos, A Alavi
– Journal of Chemical Physics
(2025)
163,
084107
(DOI: 10.1063/5.0284106)

    Study at Cambridge

    About the University

    Research at Cambridge