Yuthika Pillai

Publications

The energy landscape of folding in n-C₁₄H₃₀ described by a machine-learned potential

TC Allison, JM Bowman, PL Houston, Y Pillai, C Qu, DJ Wales

Journal of Chemical Physics

(2025)

163

104307

Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory

Y Pillai, HGA Burton, DJ Wales

J Chem Theory Comput

(2025)

1203

Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials.

P Pracht, Y Pillai, V Kapil, G Csányi, N Gönnheimer, M Vondrák, JT Margraf, DJ Wales

Journal of chemical theory and computation

(2024)

10986

Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials

P Pracht, Y Pillai, V Kapil, G Csányi, N Gönnheimer, M Vondrák, JT Margraf, DJ Wales

(2024)