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Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies.
H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil
– Faraday discussions
(2024)
(DOI: 10.1039/d4fd00107a)
A classical density functional theory for solvation across length scales.
AT Bui, SJ Cox
– The Journal of Chemical Physics
(2024)
161,
104103
(DOI: 10.1063/5.0223750)
Phase behaviour of hnRNPA1 low-complexity domain mutants described by different sequence-dependent models
A Feito, I Sanchez-Burgos, I Tejero, E Sanz, A Rey, R Collepardo-Guevara, A Tejedor, J Espinosa
(2024)
(DOI: 10.1101/2024.08.28.610132)
The wetting of H<inf>2</inf>O by CO<inf>2</inf>
SGH Brookes, V Kapil, C Schran, A Michaelides
– The Journal of Chemical Physics
(2024)
161,
084711
(DOI: 10.1063/5.0224230)
Quasi-one-dimensional hydrogen bonding in nanoconfined ice.
P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil
– Nat Commun
(2024)
15,
7301
(DOI: 10.1038/s41467-024-51124-z)
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C70
K Panchagnula, D Graf, ER Johnson, AJW Thom
– The Journal of Chemical Physics
(2024)
161,
054308
(DOI: 10.1063/5.0223298)
Energy landscapes for clusters of hexapeptides.
Nicy, JWR Morgan, DJ Wales
– J Chem Phys
(2024)
161,
054112
(DOI: 10.1063/5.0220652)
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
Z Zhao, M-A Filip, AJW Thom
– Faraday Discussions
(2024)
(DOI: 10.1039/D4FD00035H)
Orbital optimisation in xTC transcorrelated methods.
D Kats, EMC Christlmaier, T Schraivogel, A Alavi
– Faraday Discuss
(2024)
(DOI: 10.1039/d4fd00036f)
Chemically-informed coarse-graining of electrostatic forces in charge-rich biomolecular condensates
AR Tejedor, AA Gonzalez, MJ Maristany, PY Chew, K Russell, J Ramirez, JR Espinosa, R Collepardo-Guevara
(2024)
(DOI: 10.1101/2024.07.26.605370)
Thermal quenching of classical and semiclassical scrambling
VG Sadhasivam, AC Hunt, L Meuser, Y Litman, SC Althorpe
– Physical Review E
(2024)
110,
L012204
(DOI: 10.1103/PhysRevE.110.L012204)
Explainable Gaussian processes: a loss landscape perspective
MP Niroomand, L Dicks, EO Pyzer-Knapp, DJ Wales
– Machine Learning: Science and Technology
(2024)
5,
035025
(DOI: 10.1088/2632-2153/ad62ad)
How Accurate are Simulations and Experiments for the Lattice Energies of Molecular Crystals
F Della Pia, A Zen, D Alfè, A Michaelides
– Physical review letters
(2024)
133,
046401
(DOI: 10.1103/physrevlett.133.046401)
Decoding Phase Separation of Prion-Like Domains through Data-Driven Scaling Laws
MJ Maristany, AA Gonzalez, JR Espinosa, J Huertas, R Collepardo-Guevara, JA Joseph
(2024)
(DOI: 10.7554/elife.99068.1)
Decoding Phase Separation of Prion-Like Domains through Data-Driven Scaling Laws
MJ Maristany, AA Gonzalez, JR Espinosa, J Huertas, R Collepardo-Guevara, JA Joseph
(2024)
(DOI: 10.7554/elife.99068)
Quantum rates in dissipative systems with spatially varying friction
O Bridge, P Lazzaroni, R Martinazzo, M Rossi, SC Althorpe, Y Litman
– The Journal of Chemical Physics
(2024)
161,
024110
(DOI: 10.1063/5.0216823)
Non-unitary Trotter circuits for imaginary time evolution
C Leadbeater, N Fitzpatrick, D Muñoz Ramo, AJW Thom
– Quantum Science and Technology
(2024)
9,
045007
(DOI: 10.1088/2058-9565/ad53fb)
Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions
C Cafolla, T Bui, TT Bao Le, A Zen, WJ Tay, A Striolo, A Michaelides, HC Greenwell, K Voïtchovsky
– Materials Today Physics
(2024)
46,
101504
(DOI: 10.1016/j.mtphys.2024.101504)
On the characteristics of helium filled nano-pores in amorphous silicon thin films
B Lacroix, A Fernández, NC Pyper, AJW Thom, CT Whelan
(2024)
Path Integral Simulations of Condensed-Phase Vibrational Spectroscopy.
SC Althorpe
– Annual Review of Physical Chemistry
(2024)
75,
397
(DOI: 10.1146/annurev-physchem-090722-124705)

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