Research

1. Prabhat Prakash, Birane Fall, Jordan Aguirre, Laura A. Sonnenberg, Parameswara Rao Chinnam, Sumanth Chereddy, Dmitriy A. Dikin, Arun Venkatnathan, Stephanie L. Wunder, Michael J. Zdilla, A soft co-crystalline solid electrolyte for lithium-ion batteries, Nature Materials 2023, 22, 627-635.
2. Prateek Goyal, Dhruv Menon, Pahuni Jain, Prabhat Prakash, Superb K. Misra, Linker mediated enhancement in reusability and regulation of Pb(II) removal mechanism of Cu-centered MOFs, Separation and Purification Technology, 2023, 318,123941.
3. Uttama Mukherjee, Prabhat Prakash,* Arun Venkatnathan, Theoretical Assessment of Carbon Dioxide Reactivity in Methylpiperidines – A Conformational Investigation, The Journal of Physical Chemistry A 2023, 127, (14), 3123–3132.
4. Shylendran Ardhra, Prabhat Prakash, Arun Venkatnathan, Effect of concentration and temperature on the structure and ion-transport in diglyme based sodium ion electrolyte, The Journal of Physical Chemistry B 2022, 126 (10), 2119–2129. 
5. Prabhat Prakash, Ardhra Shylendran, Birane Fall, Michael J. Zdilla, Stephanie L. Wunder, Arun Venkatnathan, The mechanism of ion conduction and dynamics in tris(N,N-dimethylformamide) perchloratosodium solid electrolytes, The Journal of Physical Chemistry C 2022, 126 (10), 4744–4750.
6. Swaroop Chakraborty, Prabhat Prakash, Juhi Shah, Chaithra Mayya, Sanjay Singh, Raghavan Ranganathan,Virupakshi Soppina, Eugenia Valsami Jones, Superb K. Misra, CuO Nanoparticles as Copper Ion Reservoirs for Elesclomol-Mediated Intracellular Oxidative Stress: Implications for Anticancer Therapies, ACS Applied Nano Materials, 2022, 5 (1), 1607–1620.
7. Sergey Zybin, Sergey Morozov, Prabhat Prakash, Michael J. Zdilla, William A Goddard III, Reaction mechanism and energetics of decomposition of tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from quantum-mechanics-based reactive dynamics, Journal of the American Chemical Society, 2021,143 (41), 16960–16975.
8. Rashmi Singh, Harshita Bhatia, Prabhat Prakash, Elke Debroye, Swapan Dey, Tandem Nenitzescu reaction/nucleophilic aromatic substitution to form novel pyrido fused indole frameworks, European Journal of Organic Chemistry, 2021, 2021 (34), 4865-4875.
9. Prabhat Prakash, Ardhra Shylendran, Birane Fall, Michael J. Zdilla, Stephanie L. Wunder, Arun Venkatnathan, Solvate Sponge Crystals of (DMF)3NaClO4: Reversible, Pressure/Temperature Controlled Juicing in a Melt/Press Castable Sodium-Ion Conductor, Chemical Science, 2021, 12, 5574-5581.
10. Birane Fall†, Prabhat Prakash†, Michael R. Gau, Stephanie L. Wunder, Arun Venkatnathan, Michael J. Zdilla, Experimental and Theoretical Investigation of the Ion Conduction Mechanism of Tris(adiponitrile)-perchloratosodium, a Self-Binding, Melt-Castable Crystalline Sodium Electrolyte, Chemistry of Materials 2019, 31, 8850–8863.
11. Prabhat Prakash, and Arun Venkatnathan, Site-Specific Interactions in CO2 Capture by Lysinate Anion and Role of Water Using Density Functional Theory, The Journal of Physical Chemistry C 2018, 122, 12647–12656.
12. Praveen Kumar†, Prabhat Prakash†, K. R. Ramya and Arun Venkatnathan, Probing translational and rotational dynamics in hydrophilic/hydrophobic anion based imidazolium ionic liquid–water mixtures, Soft Matter 2018, 14, 6109–6118.
13. Prabhat Prakash, Jordan Aguirre, Megan. M. Van Vliet, Parameswara Rao Chinnam, Dmitriy A. Dikin, Michael J. Zdilla, Stephanie L. Wunder and Arun Venkatnathan, Unravelling the structural and dynamical complexity of the equilibrium liquid grainbinding layer in highly conductive organic crystalline electrolytes, Journal of Materials Chemistry A 2018, 6, 4394–4404.
14. Arvind K. Gupta, Shada Arun Dixith Reddy, Prabhakaran Rajasekar, Prabhat Prakash and Ramamoorthy Boomishankar, Chloro-Bridged Hexanuclear Pd(II) Clusters Supported by cis-Blocking Tris(imido)phosphate Trianions, ChemistrySelect 2017, 2, 10636–10641. 
15. Prabhat Prakash and Arun Venkatnathan, Molecular mechanism of CO2 absorption in phosphonium amino acid ionic liquid, RSC Advances, 2016, 6, 55438–55443.

†Equal contribution *Corresponding Author

Conference Abstracts:

1. Prabhat Prakash, Birane Fall, Jordan Aguirre, Sumanth Chereddy, Parameswara Chinnam, Dmitriy Dikin , Stephanie L. Wunder, Arun Venkatnathan, Michael J. Zdilla, "Soft-solid electrolytes for lithium batteries: Simulating structural and dynamical complexities" in ACS National Meeting Spring 2021 on April 07.
2. Taylor Keller, Prabhat Prakash, Alex Byrne, Michael Zdilla, "Using crystallographic refinement methods to calculate partial atomic charges of small molecules" in ACS National Meeting Spring 2021 on April 07.
3. Prabhat Prakash, Alex Byrne, Taylor Keller, Michael Zdilla, Direct and simple experimental crystallographic method to calculate partial charges with atomistic correspondence to ab initio methods, Acta Crystallogr. Sect. A Found. Adv. 2020, 76 (a1), a194.
4. Michael Zdilla, Taylor Keller, Prabhat Prakash, Alex Byrne, Measurement of partial atomic charges by least-squares refinement of variable electron density crystallographic models, Acta Crystallogr. Sect. A Found. Adv. 2020, 76 (a1), a152.
5. Taylor Keller, Michael Zdilla, Prabhat Prakash, Alex Byrne, Using crystallographic models to experimentally measure partial atomic charges with comparison to quantum calculations, Acta Crystallogr. Sect. A Found. Adv. 2020, 76 (a1), a193.

2023 "Ionization and recombination reactions in water droplets" in Chemical Physics Seminar at Caltech on November 28, 2023

2023 "Soft-solid electrolytes and their mechanism of ion conduction: Insights from molecular simulations" in ACS National Meeting Fall 2023 San Fransisco on August 17, 2023.

2023 "Modern strategies to expand the time and size scales of molecular simulations and applications to energetic materials." invited talk at Indian Institute of Technology Gandhinagar - Materials Engineering Seminar series on April 18, 2023.

2023 "Simulation approaches in materials: Expanding the time and size scales." invited talk at CSIR-NCL Pune on April 12, 2023.

2021  "Soft-solid electrolytes for lithium batteries: Simulating structural and dynamical complexities" in ACS National Meeting Spring 2021 on April 07.

2021 "The Other Solid-State Electrolytes for Alkali Metal Batteries: Molecular Design and Mechanism" in Senior Researchers Colloquium at IIT Gandhinagar on January 15. 

2020 "Simulation Approaches in Battery Materials: Structural and Dynamical Complexities in Cocrystalline Electrolytes" in Chemical Engineering Seminars at IIT Gandhinagar on November 19. 

2019 "Cocrystalline Electrolytes for All-solid Sodium Ion Batteries" in Energy Day Event at IISER, Pune on October 18.

2018 "Amino Acid Moieties for Carbon Dioxide Capture: The Case of Lysinate Anion" in Chemsymphoria annual in-house symposium of Department of Chemistry IISER Pune, July 12.

2017 "Theoretical investigation of CO2 absorption in Amino Acid Ionic Liquid" in Mumbai-Pune Soft-Matter Meeting at CSIR-NCL, Pune and IISER Pune on August 12.

2017 "Molecular Modeling of CO2 Absorption in Amino Acid Ionic Liquid" in ACS On Campus Event at IISER, Pune on January 18.

2023 Prabhat Prakash, Soonho Kwon, Frances Houle, William A. Goddard III, "Recombination of bicarbonate ions in nanoscale water microenvironments: Atomistic models and rates" in ACS National Meeting Fall 2023 San Fransisco August 13 - 17, 2023.

2022 Prabhat Prakash, Soonho Kwon, Frances Houle, William A. Goddard III, "Understanding the Dissociation, Recombination and Ionization of Bicarbonate/Carbonate Ions in Aqueous Microenvironment " at Liquid Sunlight Alliance all hands meeting, Asilomar, California, USA, December 7 - December 9.

2020 Prabhat Prakash, Alex Byrne, Taylor Keller, Michael Zdilla, "Direct and Simple Experimental Crystallographic Method to Calculate Partial Charges with Atomistic Correspondence to ab-initio Methods" at 70th American Crystallographic Association Annual Meeting, San Diego, California, USA, August 2 - August 7.

2019 Prabhat Prakash, Birane Fall, Michael Zdilla, Stephanie L. Wunder and Arun Venkatnathan, "Modeling Structure and Mechanism of Ion Conduction in Co-crystalline Electrolytes for Sodium-ion Batteries" at Gordon Research Conference: Nanomaterials for Applications in Energy Technology, Ventura, California, USA, February 24 - March 1.

2019 Stephanie L. Wunder, Prabhat Prakash, Sumanth Chereddy and Arun Venkatnathan, "Simulations of POSS-Tetraglyme Lithium Ion Battery Electrolyte" at Gordon Research Conference: Nanomaterials for Applications in Energy Technology, Ventura, California, USA, February 24 - March 1.

2018 Prabhat Prakash, Birane Fall, Michael J. Zdilla, Stephanie L. Wunder and Arun Venkatnathan, "Simulations of Surface Melting in Co-crystalline Solid Electrolytes", at Thermal Analysis Forum of Delaware Valley, University of Pennsylvania, Philadelphia, USA, December 11.

2016 Prabhat Prakash and Arun Venkatnathan, "Molecular Modeling of CO2 absorption in Amino Acid Ionic Liquid" at 15th Theoretical Chemistry Symposium at University of Hyderabad; December 14 - 17.