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Dr. Arun K Manna (Ph.D., JNCASR, Bangalore)

Warm Welcome to Our Group "Materials Modelling and Simulation: Theory and Applications".

I am a theoretical and computational chemist by training, presently working as an Associate Professor in the Department of Chemistry at the Indian Institute of Technology Tirupati. Our primary research interests are at solving quantum/classical problems in an interdisciplinary field of physics, chemistry and materials science by developing and implementing state-of-the-art computational techniques. Please read our research interests for details. 

“The joy of discovery is certainly the liveliest that the mind of man can ever feel”

- Claude Bernard -

Research Interest

Development of Novel Theoretical Models and Methods and their Applications in Materials of varied length scales for Understanding and Exploring their Structure-Property Relationships. Our research objective is not only to achieve microscopic understanding of experimental observation, but is also to provide prediction for new smart materials with diverse and tunable functionalities suitable for advanced optoelectronic devices application.


Light-to-Electrical Energy Conversion:

  • Computational studies are conducted to unravel the microscopic mechanisms at the atomic level for the energy conversion processes in various push-pull light-harvesting molecular chromophores and materials.

  • Photoinduced charge transfer in donor/acceptor heterojunction interfaces.

  • Theoretical modeling based on first-principles simulations is exploited to gain a full quantum mechanical understanding.

  • Designing of smart materials with an improved energy conversion efficiency for applications in photovoltaics and photonics is also an active research goal.

Electronic, Magnetic Properties and Spintronics:

  • DFT based computational investigations are carried out on various nanoscale materials for exploring and for gaining a microscopic understanding of diverse electronic structures, magnetic properties and spin-polarized current, which are mainly controlled by the quantum confinement effects.

  • Role of different external perturbations (defects, dopants and electric fields) on the calculated electrical properties are also examined.

  • Developement strategies are provided for integrating smart functional materails in electronic devices with much improved, broad and tunable functionalities.

Triplet Photosensitizers:

  • Reliable and accurate computational means are implemented to quantitatively model intersystem crossing (ISC) rates in organic molecular systems in condensed phase. We focus to gain deeper insights on the role of molecular-twist and hetero-atom effects on ISC toward developing potential metal-free triplet photosensitizers.

Charge Transport:

  • Charge transport through molecular crystals and in extended materials is also an active research area. Using quamtum chemical calculations charge carriers (electrons and holes) mobilities are estimated for different molecular crystals consisting of light elements for their pausible applications in photonic and field-effect-transitor devices.

  • Effects of polarizable electrostatic environments and molecular vibrations (phonons in case of solids) is considered for a quantitative estimate of carriers mobilities that closely match with the experimental findings.  

  • Different theoretical models: coherent band transport and  incoherent hopping mechanisms, are considered depending on the carriers transport regime.

Fuel Gas Storage Materials:

  • Novel light-weight, flexible and porous materials (such as fullerenes and various MOFs and COFs) are potential candidates for storing various fuel gases. We use computational methods (QM/MM) for exploring performance level of  different candidate materials.

  • An atomic level understanding of different competing forces governing gas adsorption is important for designing modern materials.


  • Computational insights on mechanistic understanding of surface catalysis and photo-catalysis. Our research is also focused on identifying different intermediates and possible transition states involved and also come up with reaction mechanism.

Thermally Activated Delayed Fluorescence:

  • Quantitative determination of excited singlet-triplet gap and spin-orbit coupling using ab initio methods is the key to reliably estimate intersystem crossing (ISC)/reverse ISC (rISC) rates. We develop methods to obtain these quantities accurately and also propose molecular-level design strategies for enhanced rISC rates in functional organic molecules and materials.

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