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External Faculty

Currently, the organization is headed by Dr. Nikhil Aggarwal with research expertise in the computational investigation of molecules via various Density Functional Theory (DFT) approaches. Dr. Nikhil Aggarwal obtained his Ph.D. in Physical Chemistry from the Department of Chemistry, IIT Madras in 2017, and his M.Sc. & B.Sc. from the University of Delhi. To his credit, there are five publications in the Journal of International repute including American Chemical Society and Wiley. He has also published a book in Lambert Publishing House, Germany. He participated in the International Conference on Modern Computational Methodologies and Challenges at the University of Washington, United States of America, in 2016. In 2021, the center's research activities gained huge momentum with the joining of four more dynamic Researchers with expertise in various disciplines of computational chemistry who are actively working on Industrial and academic scientific research projects.The goal of the Centre's External Faculty is to provide the best scientific research ecosystem in computational chemistry and physics.

Faculty: Clients
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Dr. Madhusudana Reddy MB

Professor, REVA University, Karnataka, India

Ph.D. from: Bangalore University
Research Interest: Synthesis and biological evaluation of new heterocycles

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Dr MD Noushad Javed

Assistant Professor. KR Mangalam University, Delhi NCR, India

Ph.D. Awarding Institute: Jamia Hamdard
Research Area: Nanomedicines, Nanoparticles, Drug Delivery, Nutraceuticals

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Dr. Pragya Gahlot

Assistant Professor, University of Delhi,

Ph.D. Awarding Institute: University of Delhi
Research Area: Computational Chemistry, Molecular modelling

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Dr Smriti Sharma Bhatia

Associate Professor, Miranda House, University of Delhi, India

Ph.D. Awarding Institute: University of Delhi
Research Area: Drug design of antidiabetic drugs


Dr. Sasikumar Mayarambakam

Post Doctorate, University of Tours, France

Ph.D. Awarding Institute: CSIR-Indian Institute of Chemical Technology(CSIR-IICT)
Research Area: Design, Synthesis, and Characterization of Conjugated Polymers as Dopant Free Hole Transporting Material for Perovskite Solar Cells and Thermoelectric applications.

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Dr. Alaa J Mahrath

Professor, College of Medicine /Chemistry & Biochemistry Department, Babylon University, Iraq

Ph.D. Awarding Institute: College of Science /University of Babylon
Research Area: Synthesis of natural products in lab , Extraction of bioactive materials from plants or herbs and studies their effects on rats , isolation of natural products and full characterization with UHPLC , GC , FT.IR and Mass spectra

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Dr. Sunshine Dominic Kurbah

Assistant Professor, Pandit Deendayal Upadhyaya Adarsha Mahavidyalaya, Assam

Ph.D. Awarding Institute: North Eastern Hill University Shillongn
Research Area: Supramolecular Chemistry, Molecular Assembly, Non Covalent Interactions

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Dr. Nigel Jalsa

Associate Professor, Science and Technology, The University of the West Indies, Trinidad and Tobago

Ph.D. Awarding Institute: The University of the West Indies
Research Area: Synthetic Organic Chemistry, Green Chemistry

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Dr. Yara E. Mansour

Assistant professor, Pharmacy, Helwan university, Helwan, Cairo

Ph.D. Awarding Institute: Helwan university
Research Area: Pharmaceutical Organic Chemistry

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Dr. Naorem Shubhaschandra Singh

Assistant Professor(Sr), Dhanamanjuri University, Manipur, India

Ph.D. Awarding Institute: Manipur University Canchipur
Research Area: polymer-surfactant interaction, polymer-iodine complexation and their Computational studies

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Dr. Poonam Bansal

Assistant professor, Maharishi Markandehwar (Deemed to be University), India

Ph.D Awarding Institute: Kurukshetra University kurukshetra
Research Area: characterization of probiotics strain. I also worked on purification and characterization of enzyme. Moreover, I am interested in bioinformatics work also during my ph.d. research I also worked on NGS analysis and I had a few papers on docking studies also.

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Dr. Poonam Hariyani

Assistant Professor, JECRC University Jaipur, Rajasthan, India

Ph.D Awarding Institute: University of Kota, Kota
Research Area: Supramolecular Chemistry is a subject of considerable interest because of its implications in many fields such as chemistry, biology, medicine and environmental studies.

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Dr. Maheshwar Singh Thakur

Assistant Professor, St. Bede's College Shimla affliated to Himachal Pradesh University Shimla

Ph.D Awarding Institute: CSIR-Institute of Himalayan Bioresource Technology Palampur
Research Area: Catalysis, Nanomaterial, Green Synthesis

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Dr. S. Sukumari

Associate Professor, Fatima College (Autonomous), Madurai, Tamil Nadu, India

Ph.D Awarding Institute: Madurai Kamaraj University
Research Area: Supramolecular Chemistry, Photophysical studies of cyclodextrin inclusion complexes

Potential Collaborators

Dr. C. Roumana

Assistant Professor, Department of Physics, Government Arts College (Autonomous), Salem

Research Experience: Ultrasonics and Spectroscopy

Dr. Parameswari Akshinthala

Assistant Professor, Humanities and Sciences (Chemistry), MLR Institute of Technology, Hyderabad

Ph.D. from Indian Insititute of chemical technology

Dr. Geeta Arora Durga

Professor, Professor|Chairperson CCDC, Sharda University

In research, my team is working to develop the area of organic optoelectronic materials for various applications. We synthesize perylene-based organic moieties for different applications. Our team is also experienced in synthesizing the CQDs for WLEDs and biological applications.

Dr. Thomas V. Mathew

Assistant Professor at St. Thomas College, Palai

Research Experience: Catalysis


King Khalid Military Academy

Research Experience: Interface Chemistry

Faculty: Clients

Project Interns

Candidates from various institutions from across the globe are actively working as interns on 10 different Computational Chemistry Projects.

In order to strengthen your profile so as to have better opportunities in your career, i. e, for jobs or for higher studies you need to have good publications under your belt. The only program since 2021 which is fulfilling this need is the Research Project Training Program of the Centre of Advanced Computational Chemistry Studies which is of novel research projects on the latest technologies of Computational Chemistry. In this program, we implement the current research trend and apply unique ways of teaching plus practical application so to make you learn in the best possible way. After the successful completion of the project, it will be submitted for international publication by the names of people who will work on this project.


  • Training to work on a novel research project. Practical application of training.

  • Software, which you can use for other projects.

  • Tutorial and Papers of technology. So to make you understand every aspect of the technology.

  • Publication of the project by your name at the International Level in the form of Paper/ Oral/ Poster/ Abstract.

  • Certificates of Training & Research Project.

  • Recommendation letter for Job/Ph.D.

  • Add the position of Research Project Trainee to your CV and LinkedIn profile. This will serve the purpose of work experience.

  • We will connect you with people in our group who did projects with us which will help you in getting jobs as well as Ph.D. positions around the world.

T & C

  • Only Windows OS is required for training & software installation.

  • Once you register, we will send you an email having details to prepare your system and installation of the software. Information of molecules (dataset of molecules) on which you have to work. Files and papers of technology as well as projects.

  • Once registration is done it is NON TRANSFERABLE.

  • The certificate will be given only when you complete all the tasks of the project.


Abhishek Saini

M.Sc. Medicinal and Biological Chemistry, The University of Edinburgh

Group 1: Density Functional Theory studies of Berbernie based Molecules for Applications in Opto-electronic Devices.


Franz Fernández

Researcher Scholar, National University of San Marcos, Peru

Group 2: Density Functional Theory studies of MAMC based Molecules for Applications in Opto-electronic Devices.


Pulkit Dhankhar

Student, NIT Tiruchirappalli, Tamil Nadu, India

Group 5: Density Functional Theory Studies of azo-based dye for Applications in Opto-electronic Devices.


Akanksha Sharma

M.Sc. Chemistry, IIT BHU

Group 4: Density Functional Theory Studies of Gold functionalized dye for Applications in Opto-electronic Devices.


Harveer Singh

Research Scholar, IIT Patna

Group 2: Density Functional Theory studies of MAMC based Molecules for Applications in Opto-electronic Devices.


Saleem Akbar

Research scholar, School of pharmaceutical education and research, Jamia Hamdard

Group 4: Density Functional Theory Studies of Gold functionalized dye for Applications in Opto-electronic Devices.


Anuska Chakraborti

B. Sc, Student

Group 3: Density Functional Theory studies of C307 & C522B Molecules for Applications in Opto-electronic Devices.


Shagul Hameed k

Research Scholar, University of Madras, Chennai, India

Group 5: Density Functional Theory Studies of azo-based dye for Applications in Opto-electronic Devices.


Manan Kothari

M.Sc. Chemistry, IIT Palakkad

Group 2: Density Functional Theory studies of MAMC based Molecules for Applications in Opto-electronic Devices.


Sneha Dey

B.Sc. (graduated), University of Calcutta

Group 1: Density Functional Theory studies of Berbernie based Molecules for Applications in Opto-electronic Devices.

Faculty: Team Members

Surajit Sarkar

PhD. Research Scholar

IISc Bangalore, Karnataka, India

Sayan Dutta

M. Sc.

Indian Association for the Cultivation Of Science

Kushal Chakraborty

Research Scholar

Korea national University of Transportation



IIT Madras

Nabin Basnet

Research Scholar

Central Department of Chemistry, Tribhuvan University/ Damak Multiple Campus, Tribhuvan University, Nepal

Susantha Kumara Ganegamage

Research Scholar


Snehlata Katheria

Ph.D. Chemistry

Lucknow University

Sourav Sutradhar

Research Scholar

National Institute of Technology, Silchar

Suhail Ahmad

M. Sc.

HNB Garhwal University

Arshi khan

Research Scholar

Aligarh Muslim university, UP , India

Gulshan Kumar

Research Scholar

Thapar Institute of Engineering & Technology Patiala, Punjab, India

Jai Parkash

Research Scholar

Kurukshetra University, Kurukshetra, India


Research scholar

Indian Institute of Science Bangalore



Vignan University

Easam Ram Kishore Kumar Dora

PhD scholar

NIT Warangal

Faculty: Team Members
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