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Yusuf Hamied Department of Chemistry

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
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
Non-unitary Trotter circuits for imaginary time evolution
C Leadbeater, N Fitzpatrick, D Muñoz Ramo, AJW Thom
– Quantum Science and Technology
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
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
Path Integral Simulations of Condensed-Phase Vibrational Spectroscopy.
SC Althorpe
– Annual Review of Physical Chemistry
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
The direct role of nuclear motion in spin-orbit coupling in strongly correlated spin systems
MJ Willatt, A Alavi
– The Journal of chemical physics
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
Calibrated prediction of scarce adverse drug reaction labels with conditional neural processes
M Garcia-Ortegon, S Seal, S Singh, A Bender, S Bacallado
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
BX Shi, DJ Wales, A Michaelides, CW Myung
– J Chem Theory Comput
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
Thermodynamically consistent flocking: from discontinuous to continuous transitions
T Agranov, RL Jack, ME Cates, É Fodor
– New Journal of Physics
Energy landscapes for the quantum approximate optimization algorithm
C Boy, D Wales
– Physical Review A
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
– The Journal of Physical Chemistry Letters
Emerging Mesoscale Flows and Chaotic Advection in Dense Active Matter
Y-E Keta, JU Klamser, RL Jack, L Berthier
– Physical Review Letters
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
X marks the spot: Accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data.
SM Hosseini, A Alavi, P López Ríos
– J Chem Phys
Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method.
W Dobrautz, IO Sokolov, K Liao, PL Ríos, M Rahm, A Alavi, I Tavernelli
– Journal of chemical theory and computation
A Decade in a Systematic Review: The Evolution and Impact of Cell Painting
S Seal, M-A Trapotsi, O Spjuth, S Singh, J Carreras-Puigvert, N Greene, A Bender, AE Carpenter