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Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Prediction of enzyme inhibition (IC50) using a combination of protein–ligand docking and semiempirical quantum mechanics
RC Glen, JC Cole, JJP Stewart
– Journal of Molecular Modeling
(2025)
31,
209
(DOI: 10.1007/s00894-025-06423-7)
Gauge freedoms in unravelled quantum dynamics: When do different continuous measurements yield identical quantum trajectories?
CA Brown, K Macieszczak, RL Jack
– Quantum
(2025)
9,
1787
(DOI: 10.22331/q-2025-07-09-1787)
Probing the microscopic behaviour of PFOS clustering and adsorption at LNAPL interfaces; a PFOS–water–cyclohexane system
K Sookhak Lari, A Reinhardt, AC Warden, JL Rayner, GB Davis
– Environmental Science & Technology
(2025)
acs.est.5c01748
(DOI: 10.1021/acs.est.5c01748)
Low-density amorphous ice contains crystalline ice grains
MB Davies, A Rosu-Finsen, CG Salzmann, A Michaelides
– Physical Review B
(2025)
112,
024203
(DOI: 10.1103/physrevb.112.024203)
Cold-induced nucleosome dynamics linked to silencing of Arabidopsis FLC
M Montez, D Zhu, J Huertas, MJ Maristany, B Rutjens, M Nielsen, R Collepardo-Guevara, C Dean
– Nature Communications
(2025)
16,
5550
(DOI: 10.1038/s41467-025-60735-z)
Synthesis of covalently linked knotted cage frameworks
Y Yang, TK Ronson, PCP Teeuwen, S Zucchelli, AW Heard, P Posocco, DJ Wales, JR Nitschke
– Nature Synthesis
(2025)
1
(DOI: 10.1038/s44160-025-00822-7)
Light-Driven Lithium Extraction from Mixtures of Alkali Cations Using an Azobipyridine Ligand
Y Du, A Ghosh, PCP Teeuwen, DJ Wales, JR Nitschke
– Journal of the American Chemical Society
(2025)
147,
20205
(DOI: 10.1021/jacs.5c05885)
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals
F Della Pia, BX Shi, V Kapil, A Zen, D Alfè, A Michaelides
– Chemical Science
(2025)
16,
11419
(DOI: 10.1039/d5sc01325a)
Yielding in colloidal gels: From local structure to mesoscale strand breakage and macroscopic failure
H Bhaumik, TB Liverpool, CP Royall, RL Jack
– Physical review. E
(2025)
111,
055412
(DOI: 10.1103/physreve.111.055412)
Predicting Saturation Concentrations of Phase-Separating Proteins via Thermodynamic Integration
E Pedraza, A Tejedor, A Feito, F Gámez, R Collepardo-Guevara, E Sanz, J Espinosa
(2025)
(DOI: 10.1101/2025.05.09.653068)
Transcorrelated Theory with Pseudopotentials.
K Simula, EMC Christlmaier, MA Filip, JP Haupt, D Kats, P Lopez-Rios, A Alavi
– Journal of chemical theory and computation
(2025)
21,
5155
(DOI: 10.1021/acs.jctc.5c00343)
Proton-driven lithium separation using alkali-templated coordination cages
X Sun, K Wu, PCP Teeuwen, P Pracht, DJ Wales, JR Nitschke
– Chem
(2025)
102556
(DOI: 10.1016/j.chempr.2025.102556)
Protons accumulate at the graphene-water interface
XR Advincula, KD Fong, A Michaelides, C Schran
– ACS Nano
(2025)
19,
17728
(DOI: 10.1021/acsnano.5c02053)
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset.
BX Shi, F Della Pia, YS Al-Hamdani, A Michaelides, D Alfè, A Zen
– The Journal of chemical physics
(2025)
162,
144107
(DOI: 10.1063/5.0254021)
Charged mutations in the FUS low-complexity domain modulate condensate ageing kinetics
E Pedraza, D Hoyos, A Feito, F Gamez, I Sanchez-Burgos, R Collepardo-Guevara, A R. Tejedor, J R. Espinosa
(2025)
(DOI: 10.1101/2025.03.26.645197)
On the Physical Origins of Reduced Ionic Conductivity in Nanoconfined Electrolytes.
KD Fong, CP Grey, A Michaelides
– ACS nano
(2025)
19,
13191
(DOI: 10.1021/acsnano.4c18956)
Towards an accurate electronic structure of single photon emitters in hexagonal boron nitride
Y Chen, H Chen, N Bogdanov, K Yu, A Alavi, E Wang, J Chen
– Physical Review Research
(2025)
7,
l012079
(DOI: 10.1103/physrevresearch.7.l012079)
Efficient exploration of reaction pathways using reaction databases and active learning.
D Kuryla, G Csányi, ACT van Duin, A Michaelides
– Journal of Chemical Physics
(2025)
162,
114122
(DOI: 10.1063/5.0235715)
On the applicability of CCSD(T) for dispersion interactions in large conjugated systems.
S Lambie, D Kats, D Usvyat, A Alavi
– The Journal of chemical physics
(2025)
162,
114112
(DOI: 10.1063/5.0246763)
Interfacial and density fluctuations in a lattice model of motility-induced phase separation.
L Yao, RL Jack
– Journal of Chemical Physics
(2025)
162,
114902
(DOI: 10.1063/5.0253530)

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