skip to content

Yusuf Hamied Department of Chemistry


Oppenheimer Research Fellow

I am a theoretical chemist and computational material scientist with expertise in predicting the first-principles-level behaviour of complex bulk and nanoconfined systems. I develop accurate and efficient approaches integrating classical and path-integral statistical methods, machine learning potential, and correlated electronic structure. Traditionally, these approaches require high computational effort or are computationally prohibitive for many systems. My work, therefore, develops predictive yet computationally affordable techniques for crystal structure predictionquantum vibrational spectra, and phase-diagram calculation. I am currently applying these techniques to compute phase diagrams of nanoconfined water in close collaboration with  Angelos Michaelides's group. I am also a developer of the scientific i-PI code that combines forcefield and first-principles software, path-integral simulations, enhanced sampling and other generic algorithms that govern nuclear motion. 


Please check out my website for more details on my research.


First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects.
V Kapil, DP Kovács, G Csányi, A Michaelides
– Faraday Discuss
Quantum dynamics using path integral coarse-graining.
F Musil, I Zaporozhets, F Noé, C Clementi, V Kapil
– The Journal of Chemical Physics
The first-principles phase diagram of monolayer nanoconfined water
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
– Nature
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
BX Shi, V Kapil, A Zen, J Chen, A Alavi, A Michaelides
– J Chem Phys
A complete description of thermodynamic stabilities of molecular crystals.
V Kapil, EA Engel
– Proc Natl Acad Sci U S A
Efficient Quantum Vibrational Spectroscopy of Water with High-Order Path Integrals: From Bulk to Interfaces
S Shepherd, J Lan, DM Wilkins, V Kapil
– Journal of Physical Chemistry Letters
Importance of Nuclear Quantum Effects for NMR Crystallography
EA Engel, V Kapil, M Ceriotti
– J Phys Chem Lett
Uncertainty estimation for molecular dynamics and sampling.
G Imbalzano, Y Zhuang, V Kapil, K Rossi, EA Engel, F Grasselli, M Ceriotti
– J Chem Phys
Simulating the ghost: quantum dynamics of the solvated electron
J Lan, V Kapil, P Gasparotto, M Ceriotti, M Iannuzzi, VV Rybkin
– Nat Commun
Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats.
V Kapil, DM Wilkins, J Lan, M Ceriotti
– J Chem Phys
  • 1 of 2
  • >

Research Group

Telephone number

01223 763067

Email address