29 citations · 86 across the 5 of their papers we have counts for
7 papers
Variational deep learning of equilibrium transition path ensembles
Aditya N. Singh, David T. Limmer
We present a time dependent variational method to learn the mechanisms of equilibrium reactive processes and efficiently evaluate their rates within a transition path ensemble. Thi…
Anisotropic Light-Matter Interactions in Single Crystal Topological Insulator Bismuth Selenide
Divya Rawat, Aditya Singh, Niraj Kumar Singh +1
Anisotropy of light-matter interactions in materials give remarkable information about the phonons and their interactions with electrons. We report the angle-resolved polarized Ram…
Peptide Isomerization is Suppressed at the Air-Water Interface
Aditya N. Singh, David T. Limmer
We use molecular dynamics simulations to study the thermodynamics and kinetics of alanine dipeptide isomerization at the air-water interface. Thermodynamically, we find an affinity…
Liquid-liquid Phase Separation as the Second Step of Complex Coacervation
Aditya N. Singh, Arun Yethiraj
Liquid liquid phase separation (LLPS) mediated by pi-cation bonds between tyrosine and arginine residues are of biological importance. To understand the interactions between protei…
Solid-liquid coexistence of the noble elements. II. Neon, krypton and xenon
Aditya N. Singh, Jeppe C. Dyre, Ulf R. Pedersen
The noble elements constitute the simplest group in the periodic table. At low temperatures or high pressures, the liquid phase solidifies into a face-centered cubic crystal struct…
Solid-liquid coexistence of the noble elements. I. Theory illustrated by the case of argon
Aditya N. Singh, Jeppe C. Dyre, Ulf R. Pedersen
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). W…
The Driving Force for the Complexation of Charged Polypeptides
Aditya N. Singh, Arun Yethiraj
The phase separation of oppositely-charged polyelectrolytes in solution is of current interest . In this work we study the driving force for polyelectrolyte complexation using mole…