| Structure, Dynamics and Spectral Diffusion of Water from First Principles Molecular Dynamics A Bankura, A Karmakar, V Carnevale, A Chandra, ML Klein The Journal of Physical Chemistry C 118 (50), 29401, 2014 | 168 | 2014 |
| Water in Hydration Shell of an Iodide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations A Karmakar, A Chandra Journal of Physical Chemistry B 119 (27), 8561–8572, 2015 | 43 | 2015 |
| A predictive model of reverse micelles solubilizing water for solvent extraction M Bley, B Siboulet, A Karmakar, T Zemb, JF Dufreche Journal of Colloid and Interface Science 479, 106-114, 2016 | 31 | 2016 |
| A first-principles theoretical study of hydrogen-bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in the hydration shell of a fluoride ion JR Choudhuri, VK Yadav, A Karmakar, BS Mallik, A Chandra Pure and Applied Chemistry 85 (1), 27-40, 2012 | 29 | 2012 |
| Combined supramolecular and mesoscale modelling of liquid–liquid extraction of rare earth salts A Karmakar, M Duvail, M Bley, T Zemb, JF Dufreche Colloids and Surfaces A: Physicochemical and Engineering Aspects 555, 713-727, 2018 | 23 | 2018 |
| Solubility model of metal complex in ionic liquids from first principle calculations A Karmakar*, R Mukundan, P Yang, ER Batista RSC Advances 9, 18506-18526, 2019 | 20 | 2019 |
| A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells A Karmakar, JR Choudhuri, VK Yadav, BS Mallik, A Chandra Chemical Physics 412, 13-21, 2013 | 20 | 2013 |
| A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol VK Yadav, A Karmakar, JR Choudhuri, A Chandra Chemical Physics 408, 36-42, 2012 | 18 | 2012 |
| Efficient Parametrization of Force Field for The Quantitative Prediction of Physical Properties of Ionic Liquid Electrolytes NVS Avula, A Karmakar, R Kumar, S Balasubramanian Journal of Chemical Theory and Computation 17 (7), 4274-4290, 2021 | 14 | 2021 |
| Water under Supercritical Conditions: Hydrogen Bonds, Polarity and Vibrational Frequency Fluctuations from ab initio Simulations with a Dispersion Corrected Density Functional A Karmakar, A Chandra ACS Omega 3 (3), 3453-3462, 2018 | 10 | 2018 |
| Effects of dispersion interaction on vibrational spectral diffusion in aqueous NaBr solutions: An ab initio molecular dynamics study A karmakar, A Chandra Chemical Physics 448, 1-8, 2015 | 8 | 2015 |
| Dynamics of Vibrational Spectral Diffusion in Water: Effects of Dispersion Interactions, Temperature, Density, System Size and Fictitious Orbital Mass A Karmakar, A Chandra Journal of Molecular Liquids 249, 169-178, 2018 | 6 | 2018 |
| Ab initio molecular dynamics studies of hydrogen bonded structure, molecular motion and frequency fluctuations of water in the vicinity of azide ions A Karmakar, A Chandra Journal of Chemical Physics 142 (16), 164505-10, 2015 | 5 | 2015 |
| Ab initio Molecular Dynamics Simulation of Supercritical Aqueous Ionic Solutions: Spectral Diffusion of Water in the Vicinity of Br- and I- Ions A Karmakar* Journal of Molecular Liquids 279, 306-316, 2019 | 4 | 2019 |
| Modeling solubility of CO2 gas in room temperature ionic liquids using COSMOSAC-LANL model: A first principles study A Karmakar*, R Mukundan Physical Chemistry Chemical Physics 21, 19667-19685, 2019 | 3 | 2019 |
| 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 A Karmakar*, R Mukudan, P Yang, ER Batista Physical Chemistry Chemical Physics 23 (37), 21106-21129, 2021 | 1 | 2021 |
| Modelling Solubility of Metal Complexes in Non-Aqueous Media from First Principle Calculations: Application to Redox Flow Cell A Karmakar*, P Yang, ER Batista AIChE Annual Meeting, 2018 | 1 | 2018 |
| Modeling aqueous and non-aqueous electrolyte solutions from first principle approaches A Karmakar Los Alamos National Lab.(LANL), Los Alamos, NM (United States), 2019 | | 2019 |
| Modeling solubility of charge carriers for non-aqueous Flow Batteries A Karmakar*, R Mukundan, P Yang, ER Batista Los Alamos National Laboratory, 2019 | | 2019 |
| Mesoscale modeling of liquid-liquid solvent extraction from soft matter approach A Karmakar* AIChE Annual Meeting, 2018 | | 2018 |
