Our group focuses on an unified understanding of phenomena at various length and time scales using techniques based on ab-initio and extended quantum mechanical methods. This group has contributed towards two – dimensional systems like silicene and other graphene analogues and provided a relationship between electronic structure and ground state properties. We study various aspects of both homogeneous and
heterogeneous catalysis and examine the role of metal particles. Quantum mechanical tunneling including carbon tunneling is investigated in various chemical transformations. Modeling of terahertz (THz) spectra of crystal polymorphs is studied through solid – state DFT phonon calculations. Optoelectronic properties of organic molecules for Singlet Fission is actively pursued for extremely high LED efficiency. Dynamical behavior of these systems at finite temperatures are captured using approximate methods like ab-initio MD or classical MD or even reactive MD depending on the time-scale of the chemical or physical phenomenon of interest. Recent interest have been to study solvent phase exfoliation of two-dimensional materials from their bulk van der Waals state of aggregation. One of our long-term interest lies in exploring rare and unusual interactions in chemistry like nc-2e bonds or ultrashort H...H non-bonded contacts and even hypervalent species in constained environments. While, these structures have at best, fleeting existence at ambient conditions many new phases of molecules/solids remain yet to be discovered particularly in the emerging area of high pressure chemistry.
Though computational chemistry is evolving and improving, we do realize that quantitative numbers are model dependent. Hence, most importantly, to gain a qualitative picture, we are always eager to work very closely with experimentalists to refine, reframe and even refute predictions.
Recent Research News
Graphene analogues like T-graphene and tri-graphene are predicted to show very high negative thermal expansion. They
contract on heating!
JACS-2022 (10.1021/jacs.2c05942)
At 2 GPa, a four coordinated Fe(II) complex, Fe(CO)4 becomes square-planar with d8 configuration! (
Inorg. Chem,
2022)
Post-transition state dynamics of ring-opening and N-inversion (
Chem. Sci. 2022)
Molecular stiching of small fragments to produce massive 2D surfaces using Kinetic Monte-Carlo simulations and DFT,
J.
Phys. Chem. Lett. 2021, 12, 5, 1396–1406
Our recent research on
Ultralong C-C bonds has appeared in
JACS in Feb-2020
(DOI: https://pubs.acs.org/doi/10.1021/j
acs.0c00181)
Alongwith the group of
Prof. Vivek Poshittiwar, we found the mechanism of CO2 conversion to methane on Defective Nan
osilicon (
PNAS, 2020, doi: 10.1073/pnas.1917237117)
Ayan Datta awarded the
B. M. Birla Science Prize for 2017 in Chemical Sciences.
Strain Induced
Topological Insulators in Methyl Decorated SiGe Films
JPC Young Scientists Issue J. Phys. Chem. C, 12
2, 25127 (DOI: 10.1021/acs.jpcc.8b08485)
Ayan Datta awarded the
DST-SERB Distinguished Investigator Award (DIA) 2019.
Shovan Das

JRF
M.Sc (Presidency University)
DFT Study of Molecular Transformation Under Pressure.
cssd2331@iacs.res.in
Nilangshu Mandal

Research Associate
M.Sc (IACS, University of Calcutta)
Computations on Homogeneous and heterogeneous catalysis using Au and Pd
stnm@iacs.res.in
Rajkumar Jana

Research Associate
M.S (JNCASR)
2D Materials for Fuel - Cell and Water Splitting Applications
sprj@iacs.res.in
Pranab Gain

SRF
M.S (IISER - Bhopal)
High Pressure Chemistry, Crystal Structure Prediction
sppg2@iacs.res.in
Sucharita Mandal

M.Sc (Visva-Bharati University)
Single Atom Catalyst, Heterogeneous Catalysis
spsm3@iacs.res.in
Soumya Mondal

SRF
M.Sc (IIT Madras)
Lone Pair Repulsion in High-Pressure.
cssm2330@iacs.res.in
Anupam Ghosh

SRF
M.Sc (Burdwan University)
Molecular Dynamics Simulations of Biomolecules in presence of 2D Materials
mcsag2053@iacs.res.in
Oshiya RA

JRF
M.Sc. (Pondicherry University)
M.L. in Catalysis
oshiya.ra@gmail.com
Ankita Das

SRF
M.Sc (Visva-Bharati University)
Quantum Mechanical Tunneling.
csad2329@iacs.res.in
Chandralekha Hajra

SRF
M.Sc (Visva-Bharati University)
Study of Reaction Dynamics
csch2281@iacs.res.in
Dr.Sharmistha Karmakar

Alumni
M.Sc (IIT Kanpur)
Ph.D
Effect of Quantum Mechanical Tunneling on Chemical Transformations
Dr. Rameswar Bhattacharjee

Alumni
M.Sc (IIT Guwahati)
Understanding Chemical Reactions through various computational tools
Dr. Kalishankar Bhattacharyya

Alumni
M.Sc (Visva-Bharati University)
Photophysical investigations of Organic Chromophores and implication in Singlet Fission
Dr. Chandra Chowdhury

Alumni
M.Sc (Visva-Bharati University)
2D materials for Energy Storage, Photocatalysis and Fuel - Cell Applications
Dr. Tamiru Teshome

Alumni
M.Sc
Computational investigations of 2D Topological Insulators
Dr. Titas Kumar Mukhopadhyay

Alumni
M.Sc (IACS, University of Calcutta)
Molecular Dynamics Investigations of 2D Material - Biomolecule Interactions
Dr. Saied Md. Pratik

Alumni
PhD(IACS)
Salt-co-crystalequilibriuminsolids
Dr. A. Nijamudheen

Alumni
PhD(IACS)
Computational Gold Catalysis