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Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

When Are Dopant <i>d</i>-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys
F Berger, A Michaelides
– Journal of the American Chemical Society
(2025)
jacs.5c07771
(DOI: 10.1021/jacs.5c07771)
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
– J Phys Chem 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
– J Am Chem Soc
(2025)
jacs.5c09712
(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)
acs.jctc.5c00765
(DOI: 10.1021/acs.jctc.5c00765)
Individual and Cooperative Superexchange Enhancement in Cuprates
T Jiang, NA Bogdanov, A Alavi, J Chen
– J Chem Theory Comput
(2025)
acs.jctc.5c00755
(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 <i>n</i>-C<sub>14</sub>H<sub>30</sub> 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
– The 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
– Nature communications
(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
– J Chem Phys
(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
– The Journal of chemical physics
(2025)
163,
084107
(DOI: 10.1063/5.0284106)
CO2 hydration at the air–water interface: A surface-mediated “in-and-out” mechanism
SGH Brookes, V Kapil, A Michaelides, C Schran
– Proc Natl Acad Sci U S A
(2025)
122,
e2502684122
(DOI: 10.1073/pnas.2502684122)
CO <sub>2</sub> hydration at the air–water interface: A surface-mediated “in-and-out” mechanism
SGH Brookes, V Kapil, A Michaelides, C Schran
– Proceedings of the National Academy of Sciences
(2025)
122,
e2502684122
(DOI: 10.1073/pnas.2502684122)
Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo
F Della Pia, G Kler-Young, A Zen, F Berger, D Alfè, A Michaelides
– The Journal of chemical physics
(2025)
163,
071101
(DOI: 10.1063/5.0283254)
Energy Landscapes of Model Knotted Polymers.
T Hao, Y Ge, MA Miller, A L N Francesco, DJ Wales
– Computational and Theoretical Chemistry
(2025)
21,
8168
(DOI: 10.1021/acs.jctc.5c01005)
An accurate and efficient framework for modelling the surface chemistry of ionic materials
BX Shi, AS Rosen, T Schäfer, A Grüneis, V Kapil, A Zen, A Michaelides
– Nature Chemistry
(2025)
1
(DOI: 10.1038/s41557-025-01884-y)

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