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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.

Publications

First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects.
V Kapil, DP Kovács, G Csányi, A Michaelides
– Faraday Discussions
(2024)
249,
50
Quantum dynamics using path integral coarse-graining.
F Musil, I Zaporozhets, F Noé, C Clementi, V Kapil
– The Journal of Chemical Physics
(2022)
157,
181102
The first-principles phase diagram of monolayer nanoconfined water.
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
– Nature
(2022)
609,
512
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
– The Journal of Chemical Physics
(2022)
156,
124704
A complete description of thermodynamic stabilities of molecular crystals.
V Kapil, EA Engel
– Proceedings of the National Academy of Sciences
(2022)
119,
e2111769119
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
(2021)
12,
9108
Importance of Nuclear Quantum Effects for NMR Crystallography.
EA Engel, V Kapil, M Ceriotti
– J Phys Chem Lett
(2021)
12,
7701
Uncertainty estimation for molecular dynamics and sampling
G Imbalzano, Y Zhuang, V Kapil, K Rossi, EA Engel, F Grasselli, M Ceriotti
– The Journal of Chemical Physics
(2021)
154,
074102
Simulating the ghost: quantum dynamics of the solvated electron.
J Lan, V Kapil, P Gasparotto, M Ceriotti, M Iannuzzi, VV Rybkin
– Nature communications
(2021)
12,
766
Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats
V Kapil, DM Wilkins, J Lan, M Ceriotti
– Journal of Chemical Physics
(2020)
152,
124104
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Postdoctoral researcher

Telephone number

01223 763067

Email address