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Yusuf Hamied Department of Chemistry

 
Large Deviations at Level 2.5 for Markovian Open Quantum Systems: Quantum Jumps and Quantum State Diffusion
F Carollo, JP Garrahan, RL Jack
– Journal of Statistical Physics
(2021)
184,
13
Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations
Y Liu, J Wei, D Frenkel, A Widmer-Cooper
– Molecular Simulation
(2021)
1
Chemical physics software.
CD Sherrill, DE Manolopoulos, TJ Martínez, M Ceriotti, A Michaelides
– J Chem Phys
(2021)
155,
010401
Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets.
K Guther, AJ Cohen, H Luo, A Alavi
– J Chem Phys
(2021)
155,
011102
Numerical analysis of first-passage processes in finite Markov chains exhibiting metastability
DJ Sharpe, DJ Wales
– Physical Review E
(2021)
104,
015301
First-principles design of a single-atom–alloy propane dehydrogenation catalyst
RT Hannagan, G Giannakakis, R Réocreux, J Schumann, J Finzel, Y Wang, A Michaelides, P Deshlahra, P Christopher, M Flytzani-Stephanopoulos, M Stamatakis, ECH Sykes
– Science
(2021)
372,
1444
Estimation of the equilibrium free energy for glasses using the Jarzynski equality.
HA Vinutha, D Frenkel
– The Journal of Chemical Physics
(2021)
154,
231101
Computational drug repositioning for ischemic stroke: neuroprotective drug discovery
Y Li, J Yang, Y Zhang, Q Meng, A Bender, X Chen
– Future Medicinal Chemistry
(2021)
13,
1271
Transcriptional drug repositioning and cheminformatics approach for differentiation therapy of leukaemia cells.
Y KalantarMotamedi, F Ejeian, F Sabouhi, L Bahmani, AS Nejati, AM Bhagwat, AM Ahadi, AP Tafreshi, MH Nasr-Esfahani, A Bender
– Sci Rep
(2021)
11,
12537
Graph transformation and shortest paths algorithms for finite Markov chains
DJ Sharpe, DJ Wales
– Physical Review E: Statistical, Nonlinear, and Soft Matter Physics
(2021)
103,
063306
Effect of social distancing on super-spreading diseases: why pandemics modelling is more challenging than molecular simulation
X Wang, J Dobnikar, D Frenkel
– Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
(2021)
e1936247
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)<inf>4</inf>S<inf>4</inf>] Cubanes
G Li Manni, W Dobrautz, NA Bogdanov, K Guther, A Alavi
– J Phys Chem A
(2021)
125,
4727
Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model Dipeptides.
D Chakraborty, A Banerjee, DJ Wales
– The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
(2021)
125,
5809
Signatures of the BCS-BEC crossover in the yrast spectra of Fermi quantum rings
U Ebling, A Alavi, J Brand
– Physical Review Research
(2021)
3,
023142
Long-ranged correlations in large deviations of local clustering.
J Dolezal, RL Jack
– Physical Review E
(2021)
103,
052132
Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
SW Coles, E Mangaud, D Frenkel, B Rotenberg
– Journal of Chemical Physics
(2021)
154,
191101
Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome interactions
SE Farr, EJ Woods, JA Joseph, A Garaizar, R Collepardo-Guevara
– Nature communications
(2021)
12,
2883
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study
M Thomas, RT Smith, NM O'Boyle, C de Graaf, A Bender
– J Cheminform
(2021)
13,
39
Computational Amperometry of Nanoscale Capacitors in Molecular Simulations.
T Dufils, M Sprik, M Salanne
– The journal of physical chemistry letters
(2021)
12,
4357
Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants
V Khanna, J Anwar, D Frenkel, MF Doherty, B Peters
– Journal of Chemical Physics
(2021)
154,
164509