Computational And Theoretical Chemistry Laboratory
what we do
We are a computational group in the Chemistry Department at IIT Guwahati. Our major research interests focus on the quantum dynamical studies of various chemical reactions. The time-dependent Schrodinger equation is solved to study the gas phase atom-molecule and molecule-molecule collision processes and vibrational spectra of different systems. We are also interested in studying different chemical control schemes using chirped laser pulses. The fact that we can selectively excite a particular mode and then control the outcome of the dynamics is of fundamental importance for a variety of processes such as population flow in atomic systems, branching ratio in chemical reactions and in biological systems. Use of a combination of theoretical calculations and movies of wave packets gives rise to an understanding of the mechanism of the processes. For carrying out all these dynamical studies an accurate representation of the forces is needed. Either an accurate potential energy surface is computed by carrying out extensive computational calculations or an on-the-fly dynamical calculation is performed.
Our Research
about
Dr Aditya Panda joined the department as an Assistant Professor in June 2007. He got his BSc degree from Ravenshaw college, Cuttack and MSc degree from Utkal University, Bhubaneswar. He joined Prof. Sathyamurthy's group in IIT Kanpur as a PhD scholar in 1999. After finishing his PhD in 2004, he went to UK to carry out postdoc works in Nottingham and Cambridge with a Royal Society Fellowship. In April 2006, He moved to the University of Heidelberg in Germany as Alexander von Humboldt Fellow.
51. Palak Mandal and Aditya N. Panda, Contrasting the excited state properties
of dierent conformers of trans- and cis- 2, 2-Bipyridine oligomers in the gas
phase, Phys. Chem. Chem. Phys, 2023, Accepted for publication.
50. Palak Mandal and Aditya N. Panda, Conformational Effect on the Excitonic States of 2-PhenylPyridine Oligomers: Ab Initio Studies and Analysis, J. Phys. Chem. A, Accepted for publication.
49. Ibanrishisha Mawa and Aditya N. Panda, Theoretical Investigation of The E/Z Photoisomerization Pathway in 1-(2-Pyrrolyl)-2-(2-Thienyl) Ethylene, J. Phys. Chem. A, Accepted for publication.
48. Nihal Khatiwoda and Aditya N. Panda, Comparison of excited states between thiophene-furan with thiophene-pyrrole oligomers: A computational study at the RI-ADC(2) level, https://doi.org/10.1016/j.cplett.2023.140618.
47. Abhishek Saharia, Bishwanath Mahato, Brijesh Kumar Mishra and Aditya N. Panda, Effect of Fluorine Substitution on Absorption and Emission Properties of Figure-eight-shaped [5]Helicene Dimer : A Computational Study at RI-MP2/RI-ADC(2) Level, DOI: 10.1002/cphc.202300006. 2023.
46. Bishwanath Mahato and Aditya N. Panda, Effect of Terminal Fluorination on Chiroptical Properties of Carbo[5-8]helicenes: A Systematic Computational Study at RI-ADC(2) level, J. Phys. Chem. A, Accepted 2023.
45. PAVAN KUMAR PEREPUa , BRIJESH KUMAR MISHRA,* and ADITYA N PANDA, Prediction of interaction energy for rare gas dimers using machine
learning approaches, J. Chem. Sci., 2023. 135, 12.
44. Ibanrishisha Mawa, Aditya N. Panda, Excited state processes in nitrile-substituted 2-(oxazolinyl)-phenols in gas
and implicit solvents: A computational study, Chem. Phys. Lett., 2022, 806, 139969.
43. Arti Saroj, Venkatnarayan Ramanathan, Brijesh Kumar Mishra, Aditya N. Panda, [c] and
Narayanasami Sathyamurthy, Improved Estimates of Host-Guest Interaction Energies for
Endohedral Fullerenes Containing Rare Gas Atoms, Small
Molecules, and Cations, Chem. Phys. Chem., 2022, e202200413.
42. Bishwanath Mahato and Aditya N. Panda, Effects of Heterocyclic Ring Fusion and Chain
Elongation on Chiroptical Properties of
Polyaza[9]helicene: A Computational Study, J. Phys. Chem. A, 2022, 126, 1412.
41. Shaivi Kesari a , Brijesh Kumar Mishra b , Aditya N. Panda, Excited states in RED/near infrared region TADF molecules: TDDFT vs ADC(2), Chem. Phys. Lett., 2022, 791, 139383.
40. Mohd Shavez and Aditya N. Panda, Assessing Effects of Different π bridges on Properties of Random Benzodithiophene-thienothiophene Donor and Non-fullerene Acceptor Based Active Layer, J. Phys. Chem. A, 2021, 125, 45, 9852-9864.
39. Debasish Koner, Lizandra Barrios, Tomas Gonzalez-Lezana, and Aditya N. Panda, Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems, Molecules 2021, 26(14), 4206.
38. Mohd Shavez and Aditya N. Panda, Effect of halogenation of the side chains in donor-
acceptor based small molecules for photovoltaic applications: Energetics and charge-
transfer properties from DFT/TDDFT studies, Chemistry Select, 2021, Accepted.
37. Ibanrishisha Mawa and Aditya N. Panda, Insights into the Excited-State Processes in
1-Hydroxy-2-acetonaphthone at ADC(2) and CASSCF Levels, J. Phys. Chem. A 2021,
125, 3015-3024.
36. Bishwanath Mahato and Aditya N. Panda, Assessing the Performance of DFT Func-
tionals for Excited-State Properties of Pyridine-Thiophene Oligomers, J. Phys. Chem.
A 2021, 125, 115-125.
35. Mohd Shavez, AN Panda, Effects of π-bridge units on the properties of donor-π-acceptor
type benzodithiophene-thienothiophene based polymers for organic solar cells, Chemical
Physics Letters 2020, 756, 137810.
34. Mohd Shavez, J Goswami, AN Panda, Effect of fluorination of the donor unit on the
properties of benzodithiophene-triazole based donor-acceptor systems for polymer solar
cells: A computational investigation, Computational and Theoretical Chemistry 1165,
112564
33. H Sahu, R Shukla, J Goswami, P Gaur and Aditya N. Panda, Alternating phenylene and furan/pyrrole/thiophene units-based oligomers: A computational study of the structures and optoelectronic properties, Chem. Phys. Lett., 2018, 692, 152
32. I Chakrabartty, PK Baruah, AN Panda, A Khare, L Rangan, Hybrid Formulation of Cu Nanoparticles and Labdane Diterpene from Alpinia Nigra: a Vibrational Spectroscopic Study, J. Appl. Spec. 2018, 85, 983
31. Debasish Koner, Lizandra Barrios, Tomas Gonzalez-Lezana, and Aditya N. Panda, Scattering study of the Ne + NeH+(v0 = 0, j0 = 0) ---> NeH+ + Ne reaction on an ab initio based analytical potential energy surface, J. Chem. Phys., 144, 034303, 2016
