skip to content

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.


Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)
I Poltavsky, V Kapil, M Ceriotti, KS Kim, A Tkatchenko
– Journal of Chemical Theory and Computation
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
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
Assessment of Approximate Methods for Anharmonic Free Energies.
V Kapil, E Engel, M Rossi, M Ceriotti
– Journal of chemical theory and computation
Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations
V Kapil, J Wieme, S Vandenbrande, A Lamaire, V Van Speybroeck, M Ceriotti
– Journal of chemical theory and computation
i-PI 2.0: A universal force engine for advanced molecular simulations
V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, A Cuzzocrea, RH Meißner, DM Wilkins, BA Helfrecht, P Juda, SP Bienvenue, W Fang, J Kessler, I Poltavsky, S Vandenbrande, J Wieme, C Corminboeuf, TD Kühne, DE Manolopoulos, TE Markland, JO Richardson, A Tkatchenko, GA Tribello, V Van Speybroeck, M Ceriotti
– Computer Physics Communications
Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation
M Rossi, V Kapil, M Ceriotti
– Journal of Chemical Physics
High order path integrals made easy
V Kapil, J Behler, M Ceriotti
– The Journal of chemical physics
Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics
S Awasthi, V Kapil, NN Nair
– Journal of computational chemistry
Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods
V Kapil, J VandeVondele, M Ceriotti
– Journal of Chemical Physics
  • <
  • 2 of 2

Postdoctoral researcher

Telephone number

01223 763067

Email address