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Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Trade-Off between Redox Potential and the Strength of Electrochemical CO<sub>2</sub> Capture in Quinones
AT Bui, NA Hartley, AJW Thom, AC Forse
– The Journal of Physical Chemistry C
(2022)
(DOI: 10.1021/acs.jpcc.2c03752)
Simulations of DNA-origami self-assembly reveal design-dependent nucleation barriers
A Cumberworth, D Frenkel, A Reinhardt
– Nano Letters: a journal dedicated to nanoscience and nanotechnology
(2022)
(DOI: 10.1021/acs.nanolett.2c01372)
Quantitative real-time in-cell imaging reveals heterogeneous clusters of proteins prior to condensation
C Lan, J Kim, S Ulferts, F Aprile-Garcia, A Anandamurugan, R Grosse, R Sawarkar, A Reinhardt, T Hugel
– bioRxiv
(2022)
(DOI: 10.1101/2022.08.01.502196)
Stick or Spill? Scaling Relationships for the Binding Energies of Adsorbates on Single-Atom Alloy Catalysts.
R Réocreux, ECH Sykes, A Michaelides, M Stamatakis
– The Journal of Physical Chemistry Letters
(2022)
13,
7314
(DOI: 10.1021/acs.jpclett.2c01519)
DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
F Della Pia, A Zen, D Alfe, A Michaelides
– The Journal of Chemical Physics
(2022)
(DOI: 10.1063/5.0102645)
Thermodynamics of high-pressure ice phases explored with atomistic simulations
A Reinhardt, M Bethkenhagen, F Coppari, M Millot, S Hamel, B Cheng
– Nature Communications
(2022)
13,
4707
(DOI: 10.1038/s41467-022-32374-1)
Tracking single adatoms in liquid in a Transmission Electron Microscope.
N Clark, DJ Kelly, M Zhou, Y-C Zou, CW Myung, DG Hopkinson, C Schran, A Michaelides, R Gorbachev, SJ Haigh
– Nature
(2022)
1
(DOI: 10.1038/s41586-022-05130-0)
Dielectric response of thin water films: a thermodynamic perspective
SJ Cox, PL Geissler
– Chemical Science
(2022)
13,
9102
(DOI: 10.1039/d2sc01243j)
Accurate prediction of ice nucleation from room temperature water
MB Davies, M Fitzner, A Michaelides
– Proceedings of the National Academy of Sciences of USA
(2022)
119,
e2205347119
(DOI: 10.1073/pnas.2205347119)
DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design
M García-Ortegón, GNC Simm, AJ Tripp, JM Hernández-Lobato, A Bender, S Bacallado
– Journal of Chemical Information and Modeling
(2022)
62,
3486
(DOI: 10.1021/acs.jcim.1c01334)
Dynamical Signatures of Multifunnel Energy Landscapes
DJ Wales
– The Journal of Physical Chemistry Letters
(2022)
13,
6349
(DOI: 10.1021/acs.jpclett.2c01258)
Cell Morphological Profiling Enables High-Throughput Screening for PROteolysis TArgeting Chimera (PROTAC) Phenotypic Signature.
M-A Trapotsi, E Mouchet, G Williams, T Monteverde, K Juhani, R Turkki, F Miljković, A Martinsson, L Mervin, KR Pryde, E Müllers, I Barrett, O Engkvist, A Bender, K Moreau
– ACS Chem Biol
(2022)
17,
1733
(DOI: 10.1021/acschembio.2c00076)
Observation and Characterization of Dicarbonyls on a RhCu Single-Atom Alloy
Y Wang, J Schumann, EE Happel, V Çınar, ECH Sykes, M Stamatakis, A Michaelides, RT Hannagan
– J Phys Chem Lett
(2022)
13,
6316
(DOI: 10.1021/acs.jpclett.2c01596)
Reducing unitary coupled cluster circuit depth by classical stochastic amplitude prescreening
MA Filip, N Fitzpatrick, D Muñoz Ramo, AJW Thom
– Physical Review Research
(2022)
4,
023243
(DOI: 10.1103/physrevresearch.4.023243)
Water Flow in Single-Wall Nanotubes: Oxygen Makes It Slip, Hydrogen Makes It Stick
FL Thiemann, C Schran, P Rowe, EA Müller, A Michaelides
– ACS Nano
(2022)
16,
10775
(DOI: 10.1021/acsnano.2c02784)
Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems.
W Dobrautz, AJ Cohen, A Alavi, E Giner
– J Chem Phys
(2022)
156,
234108
(DOI: 10.1063/5.0088981)
Aging can transform single-component protein condensates into multiphase architectures.
A Garaizar, JR Espinosa, JA Joseph, G Krainer, Y Shen, TPJ Knowles, R Collepardo-Guevara
– Proceedings of the National Academy of Sciences
(2022)
119,
e2119800119
(DOI: 10.1073/pnas.2119800119)
Direct imaging of contacts and forces in colloidal gels.
J Dong, F Turci, RL Jack, MA Faers, CP Royall
– Journal of Chemical Physics
(2022)
156,
214907
(DOI: 10.1063/5.0089276)
Author Correction: Nested sampling for physical scientists (Nature Reviews Methods Primers, (2022), 2, 1, (39), 10.1038/s43586-022-00121-x)
G Ashton, N Bernstein, J Buchner, X Chen, G Csányi, A Fowlie, F Feroz, M Griffiths, W Handley, M Habeck, E Higson, M Hobson, A Lasenby, D Parkinson, LB Pártay, M Pitkin, D Schneider, JS Speagle, L South, J Veitch, P Wacker, DJ Wales, D Yallup
– Nature Reviews Methods Primers
(2022)
2,
44
(DOI: 10.1038/s43586-022-00138-2)
Evaluating Geometric Definitions of Stacking for RNA DinucleosideMonophosphates Using Molecular Mechanics Calculations br
A Taghavi, I Riveros, DJ Wales, I Yildirim
– J Chem Theory Comput
(2022)
18,
3637
(DOI: 10.1021/acs.jctc.2c00178)

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