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Dr. Shaikh M. Mobin
Email: xray@iiti.ac.in
•Isolation of meta-stable Intermediate in Hetero-metallic Cu(II) and Hg(II) 1D Polymeric Chain : Synthesis, Crystal Structure and Photophysical Properties.
Shaikh M. Mobin, Mishra,V., Chaudhary, A.
Inorg. Chem., 2015, 54, 1293.
•Varying coordination modes of amide ligand in group 12 Hg(II) and Cd(II) complexes: synthesis, crystal structure and nonlinear optical properties
Shaikh M. Mobin, Veenu Mishra, Dhirendra K. Rai, Krithika Dota, Aditya K. Dharmadhikari, Jayashree A. Dharmadhikari, Deepak Mathur and Pradeep Mathur
Dalton Trans., 2015, 44, 1933
•Retention of single crystals of two Co(II) complexes during chemical reactions and rearrangement
Shaikh M. Mobin, Mohammad, A.
Dalton Trans., 2014, 43, 13032
Chemistry
Indian Institute of Technology Indore
Dr. Satya S. Bulusu
Email: sbulusu@iiti.ac.in
1. Parameterizing AMOEBA force-field for biologically relevant molecules
Highlights:
In expensive AMOEBA method can be used to model nucleobase clusters with DFT quality.
Outcome:
We are targeting a computationally cheap potentials with DFT accuracy for biological moleucles.
Thymine clusters with n=6, 8 and 12 optimized at AMOEBA level of theory.
T6-1(top view)
T8-1(top view)
T12-1(top view)
2. Developing potentials using artificial neural networks for nano-alloys
Highlights:
ANN potentials are used to study nano alloy clusters/ nano materials with DFT accuracy.
In the plot above blue is DFT and red is NN for different cluster sizes. NN values can be computed few
seconds. DFT usually takes few min to hours.
Outcome:
We target to perform nano-material simulations of DFT accuracy on single CPU’s using ANN potentials
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Siva Chiriki, Anuradha Dagar and Satya S. Bulusu ,(under third review in Chem.Phys.Lett)
Siva Chiriki, Anuradha Dagar and Satya S. Bulusu , presented in 4th Theoretical Chemistry Symposium (TCS2014) at National Chemical Laboratory, Pune.
Ahsan Rizvi , Siva Chiriki and Satya Bulusu, "Feed Forward Neural Network potential for Na Clusters", (manuscript in preparation).
http://people.iiti.ac.in/~sbulusu
Chemistry
Indian Institute of Technology Indore
Dr. Sanjay Kumar Singh
Email: sksingh@iiti.ac.in
We have undertaken the task to develop homo- and heterogeneous
catalytic systems for various important organic transformations such as
C-X (X = C or N) coupling reactions, Small molecule activation, C-H
activation, and Catalysts for Bio-fuel application.
Applications in fine chemical industries.
Inorg. Chem. Front., 2015, 2, 116-124
Inorg. Chem., 2014, 53(6), 2904-2909
Dr. Sanjay Kumar Singh
Chemistry
Indian Institute of Technology Indore
Dr. Tushar Kanti Mukherjee
Email: tusharm@iiti.ac.in
Microscopic visualization of “Necklace and Bead”-Like
Morphology of Protein-Surfactant and Polymer−Surfactant
Complexes.
These results will help to understand the fundamental
interactions of proteins and polymers with various drug
molecules as well as with the cell membrane.
Publication details for this result.
J. Phys. Chem. B 2013, 117, 16110.
Langmuir 2014, 30, 9859.
Dr. Tushar Kanti Mukherjee
Discipline: Chemistry
Indian Institute of Technology Indore
Dr. Biswarup Pathak
Email: biswarup@iiti.ac.in
we are involved in modeling of nano-materials for the catalysis and renewable
energy. We have shown how the protic-hydridic based materials (RSC Advances,
4, 52758, 2014; Phy. Chem. Chem. Physics, 16, 26365, 2014, Journal of
Catalysis, 299, 204, 2013) can be used for hydrogen storage materials
Renewable Energy
RSC Advances, 4, 52758, 2014;
Phys. Chem. Chem. Phys., 16, 26365, 2014;
Journal of Catalysis, 299, 204, 2013
Biswarup Pathak
Chemistry
Indian Institute of Technology Indore
Dr. Sampak Samanta
Email: sampaks@iiti.ac.in
The research in Sampak’s group spans methodology and complex molecule synthesis. In this context, we have
developed several practical protocols for the preparations of biologically significant N/O/S-heterocyclic scaffolds also
known as topoisomerase II inhibitors. In our search for new reactions, we utilize the readily available metal-free catalysts
efficiently and pursue organic reactions in a one-pot and eco-friendly manner, aiming at achieving high selectivities
(chemo-, regio-, diastereo- and enantioselectivity) during the course of reaction.
Possible applications in pharmaceutical company and drug-discovery programme
http://pubs.rsc.org/en/content/articlepdf/2013/ob/c3ob41573b
http://pubs.rsc.org/en/content/articlepdf/2013/ob/c3ob42034e
http://iiti.ac.in/people/~sampaks/
Chemistry
Indian Institute of Technology Indore
Chemical Biology and Medicinal Chemistry
Research
Group
Diagnostic
Applications
of New Targeting Ligands
for
Cancers
and Inflammatory Diseases
Synthesis of Inhibitors for Drug Targets
Drug Delivery Systems, Near-Infra Red Fluorescence,
Nuclear
Imaging and Bio-conjugate Chemistry
Dr. Chelvam
Venkatesh
Diagnosis
of Inflammatory Disease
Radio Nuclear Imaging
Diagnosis of Prostate Malignancy
Near IR Intra-operative Guided Surgery
Indian Institute of Technology Indore
Visit http://iiti.ac.in/people/~cvenkat/