60 citations · 61 across the 6 of their papers we have counts for
8 papers
Graph Neural Networks for Predicting Solubility in Diverse Solvents using MolMerger incorporating Solute-solvent Interactions
Vansh Ramani, Tarak Karmakar
Prediction of solubility has been a complex and challenging physiochemical problem that has tremendous implications in the chemical and pharmaceutical industry. Recent advancements…
Electrostatic-driven Self-assembly of Janus-like Monolayer-protected Metal Nanoclusters
Anushna Bhattacharya, Vikas Tiwari, Tarak Karmakar
The generation of controlled microstructures of functionalized nanoparticles has been one of the crucial challenges in nanoscience and nanotechnology. Efforts have been made to tun…
Collective Variables for Crystallization Simulations -- from Early Developments to Recent Advances
Neha, Vikas Tiwari, Soumya Mondal +2
Crystallization is one of the most important physicochemical processes which has relevance in material science, biology, and the environment. Decades of experimental and theoretica…
Solubility of organic salts in solvent-antisolvent mixtures: A combined experimental and molecular dynamics simulations approach
Zoran Bjelobrk, Ashwin Kumar Rajagopalan, Dan Mendels +3
We combine molecular dynamics simulations with experiments to estimate solubilities of organic salts in complex growth environments. We predict the solubility by simulations of the…
Liquid-Liquid Critical Point in Phosphorus
Manyi Yang, Tarak Karmakar, Michele Parrinello
The study of liquid-liquid phase transition has attracted considerable attention. One interesting example of such phenomenon is phosphorus for which the existence a first-order pha…
Solubility prediction of organic molecules with molecular dynamics simulations
Zoran Bjelobrk, Dan Mendels, Tarak Karmakar +2
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free…
Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations
Narjes Ansari, Tarak Karmakar, Michele Parrinello
Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to…
Simulations of Crystal Nucleation from Solution at Constant Chemical Potential
Tarak Karmakar, Pablo M. Piaggi, Michele Parrinello
A widely spread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance.…