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Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Explainable Gaussian Processes: a loss landscape perspective
MP Niroomand, L Dicks, E Pyzer-Knapp, DJ Wales
– Machine Learning: Science and Technology
(2024)
5,
035025
(DOI: 10.1088/2632-2153/ad62ad)
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)
Improved Detection of Drug-Induced Liver Injury by Integrating Predicted In Vivo and In Vitro Data.
S Seal, D Williams, L Hosseini-Gerami, M Mahale, AE Carpenter, O Spjuth, A Bender
– Chemical research in toxicology
(2024)
(DOI: 10.1021/acs.chemrestox.4c00015)
On the characteristics of helium filled nano-pores in amorphous silicon thin films
B Lacroix, A Fernández, NC Pyper, AJW Thom, CT Whelan
(2024)
Step Forward Cross Validation for Bioactivity Prediction: Out of Distribution Validation in Drug Discovery.
US Saha, M Vendruscolo, AE Carpenter, S Singh, A Bender, S Seal
(2024)
(DOI: 10.1101/2024.07.02.601740)
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)
Control of proton transport and hydrogenation in double-gated graphene.
J Tong, Y Fu, D Domaretskiy, F Della Pia, P Dagar, L Powell, D Bahamon, S Huang, B Xin, RN Costa Filho, LF Vega, IV Grigorieva, FM Peeters, A Michaelides, M Lozada-Hidalgo
– Nature
(2024)
630,
619
(DOI: 10.1038/s41586-024-07435-8)
The direct role of nuclear motion in spin-orbit coupling in strongly correlated spin systems
MJ Willatt, A Alavi
– The Journal of Chemical Physics
(2024)
160,
234103
(DOI: 10.1063/5.0209702)
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C$_{70}$
K Panchagnula, D Graf, ER Johnson, AJW Thom
(2024)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
BX Shi, DJ Wales, A Michaelides, CW Myung
– J Chem Theory Comput
(2024)
20,
5306
(DOI: 10.1021/acs.jctc.4c00379)
Calibrated prediction of scarce adverse drug reaction labels with conditional neural processes
M Garcia-Ortegon, S Seal, S Singh, A Bender, S Bacallado
(2024)
(DOI: 10.1101/2024.06.07.598036)
Improved Detection of Drug-Induced Liver Injury by Integrating Predicted in vivo and in vitro Data.
S Seal, DP Williams, L Hosseini-Gerami, M Mahale, AE Carpenter, O Spjuth, A Bender
(2024)
(DOI: 10.1101/2024.01.10.575128)
Thermodynamically consistent flocking: from discontinuous to continuous transitions
T Agranov, RL Jack, ME Cates, É Fodor
– New Journal of Physics
(2024)
26,
063006
(DOI: 10.1088/1367-2630/ad4dd6)
Energy landscapes for the quantum approximate optimization algorithm
C Boy, D Wales
– Physical Review A
(2024)
109,
062602
(DOI: 10.1103/PhysRevA.109.062602)
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.
O Niamh, S Benjamin, F Kara, A Michaelides, C Schran
– Journal of Physical Chemistry Letters
(2024)
15,
6081
(DOI: 10.1021/acs.jpclett.4c01030)
Emerging Mesoscale Flows and Chaotic Advection in Dense Active Matter
Y-E Keta, JU Klamser, RL Jack, L Berthier
– Physical Review Letters
(2024)
132,
218301
(DOI: 10.1103/physrevlett.132.218301)
Machine learning designs new GCGR/GLP-1R dual agonists with enhanced biological potency.
AM Puszkarska, B Taddese, J Revell, G Davies, J Field, DC Hornigold, A Buchanan, TJ Vaughan, LJ Colwell
– Nature chemistry
(2024)
1
(DOI: 10.1038/s41557-024-01532-x)
X marks the spot: Accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data
SM Hosseini, A Alavi, P López Ríos
– The Journal of Chemical Physics
(2024)
160,
194104
(DOI: 10.1063/5.0206478)

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