Papers
19. Screening of metal complexes and organic solvents using COSMOSAC-LANL model to enhance the energy density in non-aqueous redox flow cell: an insight into the solubility; Anwesa Karmakar*, Rangachary Mukundan, Ping Yang and Enrique R. Batista [Published: Physical Chemistry Chemical Physics 23 (2021) 21106-21129 paper , SI1 & SI2]
18. Efficient parametrization of force field for the quantitative prediction of physical properties of ionic liquid electrolytes; Nikhil V. S. Avula, Anwesa Karmakar, Rahul Kumar, Sundaram Balasubramanian [Published: Journal of Chemical Theory and Computation 17 (2021) 4274-4290 paper & SI]
17. Modeling solubility of CO2 gas in room temperature ionic liquids using COSMOSAC-LANL model: A first principle study; Anwesa Karmakar* & Rangachary Mukundan [Published: Physical Chemistry Chemical Physics, 21 (2019) 19667-19685 paper & SI (Gold Open Access is funded by LDRD (USDOE) under the License CC BY 3.0 for Commercial use purposes)]
16. Solubility model of metal complex in ionic liquids from first principle calculations; Anwesa Karmakar*, Rangachary Mukundan, Ping Yang & Enrique R. Batista [Published: RSC Advances, 9 (2019) 18506-18526 paper & SI (Gold Open Access is funded by LDRD (USDOE) under the License CC BY 3.0 for Commercial use purposes)
15. Modeling aqueous and non-aqueous electrolyte solutions from first principle approaches; Anwesa Karmakar* [Published: The US Department of Energy's Office of Scientific and Technical Information (OSTI.GOV), DOI: 10.2172/1501786]
14. Ab initio Molecular Dynamics Simulation of Supercritical Aqueous Ionic Solutions: Spectral Diffusion of Water in the Vicinity of Br- and I- Ions; Anwesa Karmakar* [Published: Journal of Molecular Liquids, 279 (2019) 306-316 paper ]
13.[Conference paper] P537926 Mesoscale Modeling of Liquid-Liquid Solvent Extraction from Soft Matter Approach; Anwesa Karmakar, Magali Duvail, Michael Bley, Thomas Zemb & Jean-Francois Dufreche in " 2018 AIChE Annual Meeting" at Pittsburgh, USA. [AIChE Conference Proceedings "Molecular simulation and modeling of complex molecules" Conference paper]
12.[Conference paper] P525977 Greenhouse Gas Capture : A Recent Theoretical Advancement; Anwesa Karmakar, Enrique R. Batista & Ping Yang in " 2018 AIChE Annual Meeting" at Pittsburgh, USA. [AIChE Conference Proceedings "Recent Advancement in Molecular Simulation Methods II" Conference paper]
11. Combined Supramolecular and Mesoscale Modelling of Liquid-Liquid Extraction of Rare Earth Salts; Anwesa Karmakar, Magali Duvail, Michael Bley, Thomas Zemb & Jean-Francois Dufreche [Published: Colloids and Surfaces A: Physicochemical and Engineering Aspects 555 (2018) 713-727 paper & SI (Gold Open Access is funded by European Research Council under the License CC BY 4.0 for Commercial use purposes)]
10. Water under Supercritical Conditions: Hydrogen Bonds, Polarity and Vibrational Frequency Fluctuations from Ab Initio Simulations with a Dispersion Corrected Density Functional; Anwesa Karmakar & Amalendu Chandra [Published: ACS Omega, 3 (2018) 3453-3462 paper Gold Open Access is funded by DST India under the ACS Author Choice License for Non-Commercial use purposes]
9. Dynamics of Vibrational Spectral Diffusion in Water: Effects of Dispersion Interactions, Temperature, Density, System Size and Fictitious Orbital Mass; Anwesa Karmakar & Amalendu Chandra [Published: Journal of Molecular Liquids 249 (2018) 169-178 paper ]
8. A predictive model of reverse micelles solubilizing water for solvent extraction; Michael Bley, Bertrand Siboulet, Anwesa Karmakar, Thomas Zemb & Jean-Francois Dufreche [Published: Journal of Colloid & Interface Science, 479 (2016) 106-114 paper & SI]
7. Water in Hydration Shell of an Iodide Ion: Structure and Dynamics of Solute-Water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations; Anwesa Karmakar & Amalendu Chandra [Published: Journal of Physical Chemistry B, 2015, 119 (27), 8561-8572 paper & SI]
6. Ab Initio Molecular Dynamics Studies of Hydrogen Bonded Structure, Molecular Motion and Frequency Fluctuations of Water in The Vicinity of Azide Ions; Anwesa Karmakar & Amalendu Chandra [Published: Journal of Chemical Physics, 142 (2015) 164505-10 paper & SI]
5. Effects of Dispersion Interaction on Vibrational Spectral Diffusion in Aqueous NaBr Solutions: An Ab Initio Molecular Dynamics Study; Anwesa Karmakar & Amalendu Chandra [Published: Chemical Physics, 448 (2015) 1-8 paper]
4. Structure, Dynamics and Spectral Diffusion of Water from First Principles Molecular Dynamics; Arindam Bankura, Anwesa Karmakar, Vincenzo Carnevale, Amalendu Chandra & Michael L. Klein [ Published: Journal of Physical Chemistry C 118 (2014) 29401-29411 paper & SI]
3. A First Principle Simulation Study of Vibrational Spectral Diffusion in Aqueous NaBr Solutions; Dynamics of Water in Ion Hydration Shells; Anwesa Karmakar, Jyoti Roy Choudhuri, Vivek K. Yadav, Bhabani S. Mallik & Amalendu Chandra [Published: Chemical Physics 412 (2013) 13-21 paper]
2. A First Principles Theoretical Study of Vibrational Spectral Diffusion and Hydrogen Bond Dynamics in Aqueous Ionic Solution; D2O in Hydration Shell of Fluoride Ion; Jyoti Roy Choudhuri, Vivek K. Yadav, Anwesa Karmakar, Bhabani. S. Mallik & Amalendu Chandra [Published: Pure and Applied Chemistry 85 (2013) 27-40 paper]
1. Vibrational Spectral Diffusion and Hydrogen Bond Dynamics in Liquid Methanol: An Ab Initio Molecular Dynamics Study; Vivek K. Yadav, Anwesa Karmakar, Jyoti Roy Choudhuri & Amalendu Chandra [Published: Chemical Physics 408 (2012) 36-42 paper]