382 citations · 1.7k across the 40 of their papers we have counts for
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The first-principles phase diagram of monolayer nanoconfined water
Venkat Kapil, Christoph Schran, Andrea Zen +3
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably diffe…
Efficient Quantum Vibrational Spectroscopy of Water with High-Order Path Integrals: from Bulk to Interfaces
Sam Shepherd, Jinggang Lan, David M. Wilkins +1
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the mi…
The importance of nuclear quantum effects for NMR crystallography
Edgar A. Engel, Venkat Kapil, Michele Ceriotti
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candi…
A complete description of thermodynamic stabilities of molecular crystals
Venkat Kapil, Edgar A Engel
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a lo…