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Oppenheimer Research Fellow

I am a theoretical chemist and computational material scientist with expertise in machine learning, electronic structure, statistical mechanics and scientific programming. I am interested in predicting the phase-behaviour of bulk and confined systems using machine-learning and first-principles methods. Traditionally, these approaches require very high computational effort or are computationally prohibitive for many systems. My work therefore encompasses development of predictive yet computationally affordable techniques for crystal strcuture prediction, quantum 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. Please checkout my website for more details on my research.

Publications

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
– Journal of Physical Chemistry Letters
(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
– Nat Commun
(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
Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)
I Poltavsky, V Kapil, M Ceriotti, KS Kim, A Tkatchenko
– J Chem Theory Comput
(2020)
16,
1128
Barely porous organic cages for hydrogen isotope separation.
M Liu, L Zhang, MA Little, V Kapil, M Ceriotti, S Yang, L Ding, DL Holden, R Balderas-Xicohténcatl, D He, R Clowes, SY Chong, G Schütz, L Chen, M Hirscher, AI Cooper
– Science (New York, N.Y.)
(2019)
366,
613
Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective.
J Wieme, S Vandenbrande, A Lamaire, V Kapil, L Vanduyfhuys, V Van Speybroeck
– ACS Applied Materials & Interfaces
(2019)
11,
38697
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Postdoctoral researcher

Telephone number

01223 763067

Email address