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About Us

The Centre for Advanced Computational Research, New Delhi, India, established in April 2021, is an International Research unit that continuously works in the domain of Material Science, Analytical Chemistry, Organic, and Inorganic chemicals synthesis, Pharmaceuticals, and Bioinformatics. The R&D activities primarily involve the in-depth spectroscopic studies of Novel materials via advanced computational chemistry/physics approaches toward their applications in organic light-emitting diodes (OLEDs), Photovoltaics, catalysis, polymer design, energy-based materials, Optoelectronic devices, non-linear optical activity, energy transfer mechanisms, and Bioinformatics. The organization is headed by Dr. Nikhil Aggarwal along with 15 External Faculty Members, 4 Internal Faculty members, and 18 project students from the premier research institutions of India and abroad including IISC Bangalore, IITs, NITs, CSIR Labs, etc. We are proud to say that each Faculty member is actively engaged in frontier research projects and has concrete research publications. The Centre has successfully installed two powerful workstations to enhance its research activities. We are also actively engaged in promoting Computational Chemistry via online Workshops/Hands-on-Training for Academic Institutions and Research Industries. We are proud to say that we are the first to introduce Hands-on-Training (Online and Onsite) Quantum Chemical calculations using Density Functional Theory (DFT) Approaches. We are very proud to announce that in a short span of 2 yrs, we have trained 4500+ Graduate students, Research Scholars, Professors & Industry Experts from 34 countries including the US, UK, Saudi Arabia, Mexico, Brazil, Malaysia, Kuwait, Germany, Peru, South Korea, Finland, Turkey, Iraq, Australia, Philippines, Spain, Jordan, Chile, Taiwan, South Africa, Pakistan, Nepal, Bangladesh, Nigeria, Morocco, Egypt, Sri Lanka and Algeria, Singapore, Columbia, Sweden, Botswana, Belgium, Canada and rated 4.73/5.00 by 450+ International and National participants of our previous workshops.

The Centre previously had 5 invited lectures by eminent researchers from premier research institutes:

  1. DR. SNEHASIS DASCHAKRABORTY, Assistant Professor (IIT Patna) []

  2. PROF. T. P. RADHAKRISHNAN, Senior Professor (Hyderabad University []

  3. DR. V. RAMANATHAN Assistant Professor (IIT BHU) []

  4. PROF. KALIDAS SEN, Professor (Emeritus) (Hyderabad University) []

  5. DR. RANGANATHAN SUBRAMANIAN, Associate Professor (IIT Patna) [To be updated soon on Webpage:]

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Webinars by Centre for Advanced Computational Research [Speaker: Dr. Nikhil Aggarwal] 

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Upcoming Online Workshop/Faculty Development Program (FDP) [Live with Recordings]

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Invited Lectures by Eminent Speakers in previous International Workshops



Assistant Professor, IIT Patna

H-Index = 15, Citations = 702
Postdoctoral Research, University of Colorado


Senior Professor, Hyderabad University

H-Index = 38, Citations = 5046
FNASc, FASc, FNA, Ph. D., Princeton University
Postdoctoral Research, University of Texas at El Paso

Session 3: DR. V. RAMANATHAN

Assistant Professor, IIT BHU

H-Index = 11, Citations = 529
Postdoctoral Research, University of Stuttgart, Germany


Professor (Emeritus), Hyderabad University

H-Index = 42, Citations = 6024
F.A.Sc., F.N.A.



Associate Professor, IIT Patna

H-Index = 7, Citations = 550
Ph.D, Wesleyan University

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List of Previous Participants [Updated till 31st March 2022]

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Our Research Expertise and Publications

Establishing the correlation between varied excited states of dimeric structures with their unusual optoelectronic behavior comprised the central goal of our Research Centre. This in turn may open up the possibility to design improved compounds in terms of excited state behavior tunability through substitutions. In view of the above, tailor-making the advantageous stacking arrangements via chemical substitution is proposed for various congeners of acenes, perylene bisimides, and donor-pi-acceptor-based molecular systems. Properties Investigated: Ground and Excited-state structure optimization, Bonding, and stability information, Emission characteristics, charge transfer vs. locally excited state characterization, Theoretical simulations using self-optimized scripts. Computational Packages Followed:  Orca, AutoDock Vina, Pymol, Gromacs, ChemBioOffice, Matlab, Chemcraft, Chemissian, Gaussian, Multiwfn, Q-Chem, Virtual Nanolab, Quantumwise Atomistic Toolkit (ATK). Below are the representative slides depicting our as-obtained results and research focus.

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Our Research Publications

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Carbon Nanosheets by Morphology-Retained Carbonization of Two-Dimensional Assembled Anisotropic Carbon Nanorings

Angew Chem. Int. Ed. 2018, 57, 9679-9683

Two-dimensional (2D) carbon nanomaterials possessing promising physical and chemical properties find applications in high-performance energy storage devices and catalysts. However, large-scale fabrication of 2D carbon nanostructures is based on a few specific carbon templates or precursors and poses a formidable challenge. Now a new bottom-up method for carbon nanosheet fabrication using a newly designed anisotropic carbon nanoring molecule, CPPhen, is presented. CPPhen was self-assembled at a dynamic air–water interface with a vortex motion to afford molecular nanosheets, which were then carbonized under inert gas flow. Their nanosheet morphologies were retained after carbonization, which has never been seen for low-molecular weight compounds. Furthermore, adding pyridine as a nitrogen dopant in the self-assembly step successfully afforded nitrogen-doped carbon nanosheets containing mainly pyridinic nitrogen species.

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