Dr. Anant D. Kulkarni, Ph. D. Mrsc Email and Phone Number

Worked towards developing the foundation for 'Centre for Scientific Computing' at Mewar University, Chittorgarh, Rajasthan.1. Set-up Advisory committee in collaboration with experts from IISc, Bangalore; IIT, Powai; Pune University, 2. developed the Vision & Mission as well as syllabus based on the guidelines of advisory committee. 3. Teaching at post-graduate level in Chemistry, Physics and Chemical Engineering (B.Tech.).4. Actively engaged in research in various diversified domains of computational simulations.5. Developed new research collaborations.

Simulation of hydrocarbon reactions in zeolitic cages.DFT studies of hydrogen bonded molecular clusters.Development of force-fields for MD simulations from high-level quantum chemical and density functional computations. Computational and quantum chemistry.

Research in computational and quantum chemistry, materials science, density functional theory. Development of highly accurate reactive force-fields.First principles simulations of hydrogen storage materials.Simulation of preferential separation of hydrocarbons through zeolites (heterogeneous catalysis).

Molecular simulations of novel materials and nano-clusters.

(Professor Truhlar Research group, Department of Chemistry)Benchmarking quantum chemical and density functional studies of i) transition metal catalysts, ii) study of adsorption reaction of specialized surfaces, iii) highly accurate, quantum chemical quality reactive force-field development, iv) proton transfer reactions.

(Professor J. Karl Johnson group, Dept of Chemical Engineering)First principles simulations of i) Candidates for hydrogen storage, ii) Characterization of complex metal borohydrides, iii) CO2 traping reactions etc.Density functional investigation of charge modification in adsorption processes on zeolite surface.

Computational studies of complexes and clusters in solutions, solvated electron, peroxide-water interactions, molecules and clusters in external electric field.

Research Associate at Dept of Chemistry & Visiting Lecturer at ISSC, Univ. of Pune

Quantum chemical and density functional studies of: i) Microsolvated clusters in solutions,ii) Solvated electron, iii) Stability of peroxide-water clusters.

Physical chemistry (theory and practical) courses for masters level (M. Sc.) for 5 semesters.Courses: Chemical Thermodynamics, Chemical Kinetics, Electrochemistry, Colloids and Macromolecules, Kinetic theory of gases, Computer programming in BASIC.Introduced new experiments, class tests.Conducted special classes for difficult topics.