Welcome to Our Group
Materials Modelling and Simulation: Theory and Applications

Updates:

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• Heartiest Congratulations! to Annette for winning the Best Oral Presentation Award by Royal Society of Chemistry at Modern Trends in Chemical Science (MTCS) conference organized by IIT Tirupati (2024).

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• Heartiest Congratulations! to Annette for one of her works just got accepted in Journal of Chemical Physics (2024).
   

• Heartiest Congratulations! to Raka for successfully defending her Ph.D Thesis titled "Modelling a few π-conjugated organic molecules and materials for optical and photovoltaic applications". Congrats Dr. Raka Ahmed! Wishing you all the very best for a bright future ahead.

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• Heartiest Congratulations! to Annette for one of her works just got accepted in Journal of Physical Chemistry A (2023).

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• Heartiest Congratulations! to Prantic and Raka for their joint work got accepted in Journal of Physical Chemistry B (2023).

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• Heartiest Congratulations! to Raka for her excellent piece of work on "Understanding Remarkably High Triplet Quantum Yield in Thione Analogues of Perylenediimide" published in Journal of Chemical Physics (2023)​.

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• Heartiest Congratulations! to Raka for bagging the Best Oral Presentation Award in In-House Research Symposium organized at IIT Tirupati (2023).

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• Heartiest Congratulations! to Annette and Raka for their join efforts working on "Assessing Intersystem Crossing Rates in Donor and/Acceptor Functionalized Corroles: A Computational Study" published in Journal of Physical Chemistry A (2023)​.

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• Heartiest Congratulations! to Raka for her excellent piece of work on "Electronic Structures and Charge Mobilities of Several Regioisomeric B2N2-Substituted Perylenediimides" published in Journal of Physical Chemistry A (2023)​.

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• Heartiest Congratulations! to Prantic for bagging the Best Poster Award for the work on "Understanding Photophysical Properties of Azulene and its Functional Derivatives" presented in National Science Day (NSD 2023) organized at IIT Tirupati.

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• Heartiest Congratulations! to Raka for her excellent piece of work on "Tailoring Intersystem Crossing of Perylenediimide Through Bay-Substituted Chalcogens" published in Journal of Chemical Physics (2022)​.

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• Heartiest Congratulations! to Annette for bagging Prestigious Prime Minister Research Fellowship (PMRF) Award (2022). Wishing Annette a great research endeavour working with us at IIT Tirupati.

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• Heartiest Congratulations! to Raka for contributing and publishing a collaborative work on "Potential of a pH-Stable Microporous MOF for C2H2/C2H4 and C2H2/CO2 Gas Separations under Ambient Conditions" published in Inorganic Chemistry (2022)​. Thanks to Professor Madhab C. Das (IIT Kharagpur) for research collaborations.

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• Heartiest Congratulations! to Raka for her excellent piece of work on "Energy-Level Alignment of Zn-Phthalocyanine Physisorbed Graphitic-Carbon Nitride: Effects of Corrugation" published in Journal of Physical Chemistry C (2022)​.

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• Heartiest Congratulations! to Annette for bagging Prestigious DST Inspire Doctoral Fellowship Award (2022). Wishing Annette a great research experience working with us at IIT Tirupati.

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• Heartiest Congratulations! to Raka for her excellent piece of work on "Excited-State Photophysics in a Modular Styrene-Pyrene based Push-Pull Dyad in Polar Solvent and also Charge Mobilities in the Crystalline-State" accepted in Journal of Physical Chemistry C (2021)​.
   

• Heartiest Congratulations! to Raka for winning the "Best Poster Award" in "Theoretical Chemistry Symposium-2021", Organized by IISER Kolkata, India (2021).

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• Heartiest Welcome! to Annette for joining our research group to pursue her doctoral study. Wishing Annette all the success in her research endeavors (2021).

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• Heartiest Congratulations! to Raka for her excellent piece of work on "Organic Optoelectronic and Charge-Transport" accepted in Physical Chemistry Chemical Physics (2021).​

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• Warm Welcome! to Ruta for joining our group in undertaking her M.Sc. project work on "Organic Electronics". Wishing Ruta a great success in her research accomplishments (2021).

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• Heartiest Congratulations! to Raka for an excellent piece of work on "Photoinduced Charge-Transfer in D-A Composite" accepted in Physical Chemistry Chemical Physics (2020).​

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• Congratulations! to Raka for the Best Oral Presentation Award by Elsevier in an International Conference on "Spins in Molecular Systems: Experiments, Theory and Applications", Organized by SSCU, IISc, Bangalore, India (2019).

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• Congratulations! to Yunus and Devendra for their joint contribution for a good piece of work published in Journal of Physical Chemistry A (2019).

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• Warm Welcome! to Raka for joining the group. Wishing her a great research endeavors (2018).