About Us

Centre for Advanced Computational Research (CACR), New Delhi, India, established in April 2021, is an International Research unit focusing on analytical chemistry, Organic and inorganic chemicals synthesis, Pharmaceutical, and Bioinformatics. The institution is registered under the Ministry of SME, Government of India for Research and Experimental Development on Natural Sciences and Engineering. The institution is also awarded with ISO 9001:2015 Certification: Accredited by United Ackreditering Services Limited, United Kingdom for Hands-on Training in Computational Science including DFT calculation of Materials, Molecular Docking, and Dynamics. The R&D activities primarily involve the in-depth spectroscopic studies of Novel materials via advanced computational chemistry 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 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 our Faculty members are actively engaged in frontier research projects and have concrete research publications. The Centre has successfully installed two powerful workstations to enhance research activities.

We are also actively engaged in promoting Computational Chemistry via online Workshops/Hands-on-Training in Academic Institutions and Research Industries. We are proud to say that we are the first to introduce hands-on training (Online and Onsite) on Quantum Chemical calculations using Density Functional Theory (DFT) Approaches. We are very proud to announce that in a short span of 18 months, we have trained 4000+ Graduate students, Research Scholars, Professors, and 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 4.84/5.00 by 500+ International and National participants of our previous workshops.

The Centre previously had 5 invited lectures by eminent Computational chemistry researchers from premier research institutes.

Orcid

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Our Research Expertise

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 State Properties: Geometry Optimizations to obtain stabilized structures, Predict stability, Dipole moment, Solubility, Frequency (IR Spectrum), Vibrational frequencies, Visualization of Vibrational Modes: Stretching vs. Bending
Thermochemical Calculation: Internal Energy, Enthalpy, Entropy, Gibb’s Free Energy, Chemical Potential, Hardness
Excited states Phenomenon: UV spectra, allowed vs forbidden transitions, Molecular orbital analysis HOMO vs. LUMO. Fluorescence and Phosphorescence property Simulation, Excited States (Singlet and Triplet) Calculation: Jablonski Diagram, Orbital Contribution and Transition Dipole Moment. Electron and Hole Density Distribution Maps: Charge Transfer: LMCT or MLCT
Solvent effect: Implicit model vs. explicit mode
Reaction Mechanisms: Single-Point Energy, Potential Energy Diagrams, Interaction Energies, Transition state structures, Activation Energy
Computer Aided Drug Design: Structure-based Drug Design (target-ligand docking): Comparative modeling of protein (Homology modeling), Thermodynamical criteria assessment, Molecular Docking using Autodock vina (For docking of multiple ligands), Protein file, ligand file, and grid setting for Docking parameters: Blind docking vs. site-specific docking, Docking analysis: Understanding how drugs function at the molecular level. Based on binding energy, Hydrogen bond interactions, electrostatic interactions, hydrophobic interactions, etc.), Binding analysis, Building protein-ligand complex, and visualization. Virtual Screening, Reverse Screening, ADMET Analysis: Computational analysis used to detect Absorption, Distribution, Metabolism, Excretion, and Toxicity behavior of a drug
Molecular Dynamics: 2D and 3D Surface mapping using Molecular Simulation via GROMACS software
Solid state and nanoparticle optoelectronic behavior: Define Unit cell structure from .cif files, Supercell, Atomic Manipulations, 3D structures, Doped structures, etc., and understand Input files and Pseudopotential files.Optimization of the unit cell, Monolayers, Doped Structure via Relax and vc-relax methods, Self-Consistent Field (SCF) calculation, parametrization of cut-off for W.F. and change density, GGA vs. LDA approximations, Energy Convergence, Force and Stress computation, Band Gap directly from SCF computation, K-points selection Band Structure (E vs. K: Dispersion curves) calculations for conductors, semiconductors, and insulators, Analysis, and Interpretation of Band Gap, Direct vs Indirect semiconductors, Effective Electron Mass: Quantitative and Qualitative analysis, Inferring Electron Mobility and Current Conduction. Density of States (DOS) calculation, Correlation with Band Structure, Population vs. Density correlation with current, and Bulk Modulus computation of Solid Structures.

Computational Packages Followed: Gaussian, Orca, Quantum Espresso, Gromacs, AutoDock Vina, Multiwfn, Q-Chem, Virtual Nanolab, Quantumwise Atomistic Toolkit (ATK), Autodock MGL Tool, SPDBV, Burai, Pymol, ChemBioOffice, Matlab, Chemcraft, Chemissian, Gaussview