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Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes
G Pireddu, CJ Fairchild, SP Niblett, SJ Cox, B Rotenberg
– Proc Natl Acad Sci U S A
(2024)
121,
e2318157121
(DOI: 10.1073/pnas.2318157121)
On the chemical potential and grand potential density of solids under non-hydrostatic stress
M Sprik
(2024)
The Interplay of Solvation and Polarization Effects on Ion Pairing in Nanoconfined Electrolytes.
KD Fong, B Sumić, N O'Neill, C Schran, CP Grey, A Michaelides
– Nano Lett
(2024)
24,
5024
(DOI: 10.1021/acs.nanolett.4c00890)
A Multilevel Framework for Analysis of Protein Folding Involving Disulphide Bond Formation
PA Wesołowski, DJ Wales, P Pracht
– The Journal of Physical Chemistry B
(2024)
128,
3145
(DOI: 10.1021/acs.jpcb.4c00104)
Folded Spectrum VQE: A Quantum Computing Method for the Calculation of Molecular Excited States.
L Cadi Tazi, AJW Thom
– Journal of chemical theory and computation
(2024)
20,
2491
(DOI: 10.1021/acs.jctc.3c01378)
Translational eigenstates of He@C60 from four-dimensional <i>ab initio</i> potential energy surfaces interpolated using Gaussian process regression
K Panchagnula, D Graf, FEA Albertani, AJW Thom
– J Chem Phys
(2024)
160,
104303
(DOI: 10.1063/5.0197903)
Unraveling metastable Markovian open quantum systems
CA Brown, K Macieszczak, RL Jack
– Physical Review A
(2024)
109,
022244
(DOI: 10.1103/physreva.109.022244)
Partial and complete wetting of droplets of active Brownian particles.
F Turci, RL Jack, NB Wilding
– Soft Matter
(2024)
20,
2060
(DOI: 10.1039/d3sm01493b)
Rapidly convergent coupled-cluster Monte Carlo using a Chebyshev projector
Z Zhao, M-A Filip, AJW Thom
(2024)
Competition between lanes and transient jammed clusters in driven binary mixtures
H Yu, RL Jack
– Physical review. E
(2024)
109,
024123
(DOI: 10.1103/PhysRevE.109.024123)
Self-replication of A<i>β</i><sub>42</sub> aggregates occurs on small and isolated fibril sites.
S Curk, J Krausser, G Meisl, D Frenkel, S Linse, TCT Michaels, TPJ Knowles, A Šarić
– Proceedings of the National Academy of Sciences of the United States of America
(2024)
121,
e2220075121
(DOI: 10.1073/pnas.2220075121)
PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules
S Seal, M-A Trapotsi, V Subramanian, O Spjuth, N Greene, A Bender
(2024)
(DOI: 10.1101/2024.02.02.578658)
Ice interfaces: general discussion.
XR Advincula, EHG Backus, T Bartels-Rausch, S Benaglia, G Ben Ari, KE Blow, M Bonn, AT Bui, SJ Cox, F Della Pia, U Diebold, AR Finney, G Franceschi, L Fumagalli, G Goel, JA Hayton, C Holdship, Y Jiang, D Jin, V Kapil, N Kavokine, K Koga, D Laage, M Lahav, S Miao, A Michaelides, N Mohandas, K Morgenstern, T Mukherjee, Y Nagata, M Olvera de la Cruz, D Pan, PM Piaggi, SLB Rempe, P Ryan, CG Salzmann, T Sayer, RJ Saykally, M Shepelenko, GC Sosso, TF Whale, JJ White, AP Willard, P Zhang
– Faraday Discussions
(2024)
249,
133
(DOI: 10.1039/d3fd90063k)
The limit of macroscopic homogeneous ice nucleation at the nanoscale.
JA Hayton, MB Davies, TF Whale, A Michaelides, SJ Cox
– Faraday Discussions
(2024)
249,
210
(DOI: 10.1039/d3fd00099k)
Dynamics and nano-rheology of interfacial water: general discussion.
XR Advincula, KE Blow, M Bonn, AT Bui, Y Cheng, SJ Cox, F Della Pia, U Diebold, L Fumagalli, G Goel, JA Hayton, Y Jiang, V Kapil, N Kavokine, K Koga, D Laage, M Lahav, S Miao, A Michaelides, P Montero de Hijes, K Morgenstern, T Mukherjee, N O'Neill, D Pan, PM Piaggi, SLB Rempe, M Salvalaglio, CG Salzmann, T Sayer, M Shepelenko, GC Sosso, S Wang, B Webber, AP Willard, Y Yao
– Faraday discussions
(2024)
249,
243
(DOI: 10.1039/d3fd90064a)
Electrified/charged aqueous interfaces: general discussion
XR Advincula, EHG Backus, M Bonn, SJ Cox, U Diebold, A Fellows, AR Finney, G Goel, J Hedley, Y Jiang, D Jin, V Kapil, N Kavokine, J Klein, D Laage, N Mohandas, K Morgenstern, T Mukherjee, M Olvera de la Cruz, H Orlikowska-Rzeznik, S Perkin, PM Piaggi, CG Rodellar, P Ryan, T Sayer, M Seyffertitz, M Shepelenko, GC Sosso, M Thämer, A Vilangottunjalil, R Walker-Gibbons, Y Wang, AP Willard, P Zhang
– Faraday discussions
(2024)
249,
381
(DOI: 10.1039/d3fd90065g)
A classical density functional theory for solvation across length scales
AT Bui, SJ Cox
(2024)
How do cicadas emerge together? Thermophysical aspects of their collective decision-making.
RE Goldstein, RL Jack, AI Pesci
– Physical review. E
(2024)
109,
L022401
(DOI: 10.1103/PhysRevE.109.L022401)
Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA Drug-Induced Cardiotoxicity Rank.
S Seal, O Spjuth, L Hosseini-Gerami, M García-Ortegón, S Singh, A Bender, AE Carpenter
– Journal of chemical information and modeling
(2024)
64,
1172
(DOI: 10.1021/acs.jcim.3c01834)
Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts
J Schumann, M Stamatakis, A Michaelides, R Réocreux
– Nat Chem
(2024)
1
(DOI: 10.1038/s41557-023-01424-6)

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