Zobrazeno 1 - 10
of 166
pro vyhledávání: '"Karmakar, Tarak"'
Autor:
Ramani, Vansh, Karmakar, Tarak
Prediction of solubility has been a complex and challenging physiochemical problem that has tremendous implications in the chemical and pharmaceutical industry. Recent advancements in machine learning methods have provided great scope for predicting
Externí odkaz:
http://arxiv.org/abs/2402.11340
The generation of controlled microstructures of functionalized nanoparticles has been one of the crucial challenges in nanoscience and nanotechnology. Efforts have been made to tune ligand charge states that can affect the aggregation propensity and
Externí odkaz:
http://arxiv.org/abs/2312.04531
Crystallization is one of the most important physicochemical processes which has relevance in material science, biology, and the environment. Decades of experimental and theoretical efforts have been made to understand this fundamental symmetry-break
Externí odkaz:
http://arxiv.org/abs/2209.13968
Autor:
Bjelobrk, Zoran, Rajagopalan, Ashwin Kumar, Mendels, Dan, Karmakar, Tarak, Parrinello, Michele, Mazzotti, Marco
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 growth and dissolution of ions at the crystal surface kink sites at d
Externí odkaz:
http://arxiv.org/abs/2203.06544
Autor:
Mondal, Soumya, Karmakar, Tarak
Publikováno v:
In Biophysical Chemistry July 2024 310
Publikováno v:
Phys. Rev. Lett. 127, 080603 (2021)
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 phase transition between a low density insulating molecular phase and a c
Externí odkaz:
http://arxiv.org/abs/2104.14688
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 energy difference between the solvated solute and its crystallized sta
Externí odkaz:
http://arxiv.org/abs/2104.10792
Publikováno v:
Molecular Physics 2021
The phenomenon of solidification of a substance from its liquid phase is of the greatest practical and theoretical importance, and atomistic simulations can provide precious information towards its understanding and control. Unfortunately, the time s
Externí odkaz:
http://arxiv.org/abs/2101.03150
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 be an active area of research. Here, we extend the idea of constant c
Externí odkaz:
http://arxiv.org/abs/2005.02770
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