Yusuf Hamied Department of Chemistry

Recent Publications from the Theory Research Interest Group

Energy Landscape Analysis of Membrane Proteins Using NMR-Based Hybrid Restraint Potentials
D Dewan, Y Wang, A De Simone, DJ Wales
Journal of Chemical Theory and Computation
(2026)
(doi: 10.1021/acs.jctc.5c02070)
Interplay between Local Diffusion, Concentration, and Inter-Protein Alignment Promotes Cross-β-Sheet Transitions at Condensate Interfaces
A Castro, J Luengo-Marquez, AR Tejedor, R Collepardo-Guevara, M Papp, P Arosio, A Ocana, I Sanchez-Burgos, JR Espinosa
(2026)
(doi: 10.64898/2026.03.05.709844)
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
N O'Neill, BX Shi, WC Witt, BI Armstrong, WJ Baldwin, P Raiteri, C Schran, A Michaelides, JD Gale
(2026)
The second Gibbs paradox
D Frenkel
Journal of Chemical Physics
(2026)
164
(doi: 10.1063/5.0314217)
False Metallization in Short-Ranged Machine Learned Interatomic Potentials
IJ Parker, MJ Hoffmann, WJ Baldwin, S Han, S Gupta, KD Fong, A Michaelides, C Schran, S De, G Csányi
(2026)
Condensate-Driven Transcriptional Reprogramming Defines Core Vulnerabilities in Esophageal and Gastric Cancers
L Alvarez-Carrion, AR Tejedor, JA Ardura, V Alonso, C Alonso-Moreno, R Collepardo-Guevara, I Gutierrez-Rojas, C Privat, V Moreno, E Calvo, B Gyorffy, JR Espinosa, A Ocana
(2026)
(doi: 10.64898/2026.02.23.707358)
Electrostatic control of chromatin compaction safeguards against apoptotic DNA release
MFD Spicer, S Wijma, N Schütte, J Huertas, MJ Maristany, JI Pérez López, L Chen, M Alaabo, MK Rosen, R Collepardo-Guevara, DW Gerlich
(2026)
(doi: 10.64898/2026.02.23.707452)
Exploiting the path-integral radius of gyration in open quantum dynamics
AC Hunt, SC Althorpe
The Journal of Chemical Physics
(2026)
164
(doi: 10.1063/5.0314385)
Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells
C López, SR Kavanagh, P Benítez, E Saucedo, A Walsh, DO Scanlon, C Cazorla
Chemistry of Materials
(2026)
(doi: 10.1021/acs.chemmater.5c03275)
A Goldilocks zone of DNA flexibility defines stable yet plastic nucleosomes, tuned by histone chemistry
JI Perez-Lopez, MJ Maristany, SE Farr, J Huertas, R Collepardo-Guevara
(2026)
(doi: 10.64898/2026.02.16.706184)
Weak unitary symmetries of open quantum dynamics: beyond quantum master equations
CA Brown, RL Jack, K Macieszczak
New Journal of Physics
(2026)
28
(doi: 10.1088/1367-2630/ae34da)
Exploiting the path-integral radius of gyration in open quantum dynamics
AC Hunt, SC Althorpe
(2026)
Energy landscapes of the water hexamer and octamer for the MB-pol and TIP4P/2005 potentials
J Hernández-Rojas, F Calvo, DJ Wales
The Journal of Chemical Physics
(2026)
164
(doi: 10.1063/5.0317247)
DFT Investigation of PFOS Interaction with 4H-SiC: A Feasibility Study for Environmental Sensing Applications
K Sookhak Lari, JJ Brown, A Reinhardt, B Qian, JL Rayner, GB Davis
ACS Omega
(2026)
11
(doi: 10.1021/acsomega.5c10530)
BPS2026 – Nucleation kinetics reveals a distinct biological function space of biomolecular condensates
L-T Deck, SN Pacheco, H Ausserwöger, D Frenkel, NA Erkamp, TPJ Knowles
Biophysical Journal
(2026)
125
(doi: 10.1016/j.bpj.2025.11.1572)
Determination of nucleotide-nucleotide and nucleotide-amino acid binding interactions from all-atom potential-of-mean-force calculations
A Feito, E Pedraza, E Cuesta, A Castro, A Rey, I Sanchez-Burgos, R Collepardo-Guevara, AR Tejedor, JR Espinosa
ACS Physical Chemistry Au
(2026)
(doi: 10.1021/acsphyschemau.5c00120)
Visualizing the energy landscape for a molecular dynamics trajectory
V Neuman, PA Wesołowski, KK Bojarski, D Dewan, M Schäffler, P Smardz, DJ Wales
The Journal of chemical physics
(2026)
164
(doi: 10.1063/5.0310206)
Guidelines for robust and reproducible point defect simulations in crystals
AG Squires, SR Kavanagh, A Walsh, DO Scanlon
Nature Reviews Materials
(2026)
(doi: 10.1038/s41578-025-00879-y)
Spectroscopic Signatures of Structural Disorder and Electron-Phonon Interactions in Trigonal Selenium Thin Films for Solar Energy Harvesting.
RS Nielsen, AG Medaille, A Torrens, O Segura-Blanch, SR Kavanagh, DO Scanlon, A Walsh, E Saucedo, M Placidi, M Dimitrievska
Small Methods
(2026)
10
(doi: 10.1002/smtd.202501841)
Encoding molecular structures in quantum machine learning
C Boy, E Altamura, D Manawadu, I Tavernelli, S Mensa, DJ Wales
Machine Learning Science and Technology
(2025)
6
(doi: 10.1088/2632-2153/ae304f)
Cadmium and Zinc-Doped p-type Sb2Se3 Single Crystals and Solar Cells
TP Shalvey, TDC Hobson, F Herklotz, R Kaupmees, AA Almushawwah, BG Lewis, CH Don, SR Kavanagh, DO Scanlon, V Dhanak, M Grossberg‐Kuusk, E Lavrov, K Durose, JD Major
Advanced Energy and Sustainability Research
(2025)
(doi: 10.1002/aesr.202500386)
When Is Nanoconfined Water Different From Interfacial Water?
XR Advincula, C Schran, A Michaelides
(2025)
(doi: 10.48550/arxiv.2512.11766)
Compositional Control of Aging Kinetics in TDP-43 Condensates
NH Espejo, A Feito, I Sanchez-Burgos, A Garaizar, MM Conde, A Rey, E Pedraza, A Castro, R Collepardo-Guevara, AR Tejedor, JR Espinosa
PRX Life
(2025)
3
(doi: 10.1103/w7g3-6rsd)
How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets
D Kuryla, F Berger, G Csányi, A Michaelides
The Journal of chemical physics
(2025)
163
(doi: 10.1063/5.0296997)
Topological Ring Currents in Open-Shell Homologues of Clar's Goblet and Triangulene
TK Dickens, RB Mallion
The journal of physical chemistry. A
(2025)
129
(doi: 10.1021/acs.jpca.5c06508)
Yusuf Hamied Department of Chemistry
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