Advancing Computational Research • Training Global Scientists • Driving Scientific Innovation
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About Us
The Centre for Advanced Computational Research (CACR) is a premier research and training organization committed to advancing scientific innovation through high-quality education, computational research, and interdisciplinary collaboration. Our mission is to empower students, research scholars, faculty members, and industry professionals with advanced computational methodologies that address complex scientific and engineering challenges.
Over the years, CACR has established itself as a globally recognized platform for research-oriented learning by delivering intensive, hands-on training in Computational Chemistry, Materials Science, Density Functional Theory (DFT), Rietveld Refinement of X-ray Diffraction Data, Computer-Aided Drug Design (CADD), Molecular Modelling, and related computational techniques. Our programs are designed to bridge the gap between theoretical concepts and real-world research applications, enabling participants to produce high-quality scientific research.
Leadership
CACR is led by Dr. Nikhil Aggarwal, an accomplished researcher in Computational Chemistry and Computational Materials Science, with extensive expertise in Density Functional Theory (DFT) and first-principles modelling.
Dr. Aggarwal earned his Ph.D. in Physical Chemistry from the Department of Chemistry, Indian Institute of Technology (IIT) Madras in 2017 and holds both M.Sc. and B.Sc. degrees from the University of Delhi.
His research contributions include publications in internationally renowned journals published by organizations such as the American Chemical Society (ACS) and Wiley, along with an academic book published by LAP Lambert Academic Publishing (Germany). He has also represented his research at the International Conference on Modern Computational Methodologies and Challenges held at the University of Washington, USA.
Beyond research, Dr. Aggarwal has delivered multiple invited expert lectures and has trained thousands of researchers worldwide through specialized computational science programs, making significant contributions to capacity building in computational research.
Academic Network
CACR is supported by an expanding network of distinguished academicians and researchers from premier institutions in India and abroad.
Our academic ecosystem includes:
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An International Advisory Board comprising distinguished faculty members from IITs, NITs, BHU, ICT Mumbai, Higher Colleges of Technology (UAE) and other leading institutions.
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External faculty members and research collaborators actively involved in curriculum development, expert lectures, and academic mentoring.
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Project researchers and research scholars affiliated with premier institutions including IISc Bangalore, IITs, NITs, CSIR Laboratories, and international universities.
This collaborative environment enables us to continuously strengthen our training programs while promoting interdisciplinary research and international scientific cooperation.
Distinguished International Advisory Board
Featuring Faculty from IITs, NITs and Leading Academic Institutions
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Prof. (Dr.) Satyajit Banerjee
Professor
Indian Institute of Technology (IIT) Kanpur​
Feinberg Postdoctoral Fellowship Awards, Weizmann Institute of Science, Israel
Prof. (Dr.) Sumit Basu
Professor
Indian Institute of Technology (IIT) Kanpur ​
Postdoctorate: Netherlands at Delft University of Technology & University of Groningen
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Prof. (Dr.) Subrato Bhattacharya
Professor
Banaras Hindu University
Dr. Dinesh Jagadeesan
Associate Professor
Indian Institute of Technology (IIT) Palakkad​
Ontario Postdoctoral Fellowship from the Government of Ontario, Canada
Dr. Raghavendra S C
Associate Professor
Higher Colleges of Technology
United Arab Emirates (UAE)
Dr. Satyadeep Waiba
Assistant Professor
Indian Institute of Technology (IIT) Bombay​
Postdoctoral Fellowship: University of Bayreuth, Germany
Dr. Suverna Trivedi
Assistant Professor
Indian Institute of Technology (IIT) Kharagpur​
Fulbright Postdoctoral Fellow at the University of California, Berkeley
Dr. Sonal Shrivastava
Assistant Professor
Indian Institute of Technology (IIT) Patna​
Visiting Researcher at Washington University St. Louis, USA
Dr. Ambuj Kumar Gautam
Assistant Professor
Indian Institute of Technology (IIT) Jodhpur​
Dr. Madhusmita Mallick
Assistant Professor
Indian Institute of Technology (IIT) Bhubaneswar
Dr. Santanu Mandal
Assistant Professor
Indian Institute of Technology (IIT) Bhubaneswar
Dr. D N V V Konda Lutukurthi
Assistant Professor
Indian Institute of Technology (IIT) - ISM Dhanbad
Dr. Manwendra Kumar Tripathi
Associate Professor
National Institute of Technology (NIT) Raipur
Dr. Sadhika Khullar
Associate Professor
Dr. B R Ambedkar National Institute of Technology (NIT) Jalandhar
Dr. Kumud Kant Mehta
Associate Professor
National Institute of Technology (NIT) Rourkela
Dr. Nabendu Paul
Assistant Professor
Maulana Azad National Institute of Technology (NIT) Bhopal
Dr. Paresh Salame
Assistant Professor
Institute of Chemical Technology (ICT) Mumbai
Dr. Anirban Dutta
Assistant Professor
Malaviya National Institute of Technology (NIT) Jaipur
Dr. Himanshu Pandey
Assistant Professor
Sardar Vallabhbhai National Institute of Technology (NIT) Surat
Dr. Kaushik Talukdar
Assistant Professor
National Institute of Technology (NIT) Meghalaya
Our Vision
To become a globally recognized centre of excellence in computational research, scientific education, and interdisciplinary innovation by empowering researchers through advanced computational methodologies and international collaboration.
Our Mission
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Deliver world-class, research-oriented computational training.
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Advance scientific discovery through cutting-edge computational research.
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Promote international collaboration and knowledge exchange.
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Bridge the gap between theoretical science and practical research.
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Inspire innovation by nurturing the next generation of researchers.
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Build a globally connected community dedicated to research excellence.
Project Interns
Welcome to the Centre for Advanced Computational Research, where we are dedicated to providing exceptional training in the field of computational chemistry. Our program brings together candidates from various institutions around the globe, fostering a diverse and collaborative environment. Currently, interns are engaged in ten exciting Computational Chemistry Projects, gaining hands-on experience and expertise. We strive to equip our trainees with the skills needed to excel this rapidly evolving field. At the Centre for Advanced Computational Research, we are dedicated to helping you elevate your career opportunities through our exceptional Research Project Training Program. This program is specifically designed to focus on the latest advancements in Chemistry, ensuring that you not only gain valuable hands-on experience but also learn through innovative teaching methods. By participating in this program, you will have the chance to work on novel research projects that will be submitted for international publication under your name, ultimately strengthening your professional profile and enhancing your prospects for future job opportunities or higher studies.
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.
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
Deepika
Student
IIT Madras
Nabin Basnet
Research Scholar
Central Department of Chemistry, Tribhuvan University/ Damak Multiple Campus, Tribhuvan University, Nepal
Susantha Kumara Ganegamage
Research Scholar
US
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
Shekhar
Research scholar
Indian Institute of Science Bangalore
Vajiha
Student
Vignan University
Easam Ram Kishore Kumar Dora
Research Scientist
NIT Warangal