Text Box: Theoretical Chemistry



Understanding chemical phenomena using
Statistical and Quantum Mechanics



Barrier Crossing by a Polymer Molecule

Prof. K.L. Sebastian

Department of Inorganic and Physical Chemistry
Indian Institute of Science
Bangalore 560012

Tel: (Office) +91 80 2293 2385
        (Resi)    +91 80 2360 1166
Fax:              +91 80 2360 1552
                     +91 80 2360 0683 
e-mail: may be found at the departmental homepage

Lectures Login



Research Interests



Polymers: equilibrium and non-equilibrium statistical mechanics

Molecular Devices, Nanotechnology and Surfaces

Molecular Ratchets

Biophysical Chemistry

Theoretical Electrochemistry

Path Integrals 

Density functional theory

Chemical Dynamics (only partly constructed)




Can one have chemisorbed molecules which diffuse on the surface by rolling as in the animation? See our design of a "Molecular Roller"




Umbrella Inversion of a Molecular Rattle

Can one have umbrella inversions through a ring? Our calculations show that cyclononatetraenyl lithium is a molecular rattle in which lithium atom can go through the ring if one vibrationally excites it to the 12th vibrational level!

Recent Publications and Brief CV

Publications from my students, resulting from their work in my group

Some of my students have written papers on their own, based on the work carried out in my group:

1) Aniruddha Chakraborty: Curve crossing effects on absorption and resonance Raman spectra:    Analytical treatment for a delta-function coupling in parabolic potentials, Mol. Phys. 107, 165 (2009).Restore Desktop View

2) Rajarshi Chakrabarti: Exact analytical evaluation of time dependent transmission coefficient from the method of reactive flux for an inverted parabolic barrier, J. Chem. Phys. 126, 134106 (2007); DOI:10.1063/1.2713108

3) Rajarshi Chakrabarti: Transient state work fluctuation theorem for a classical harmonic oscillator linearly

coupled to a harmonic bath, PRAMANA 72, 665 (2009)


4) Priyadarshi Satpati: Dcab(2-) – substituted manganese vinylidene complexes as better electron reservoirs: A DFT study ORGANOMETALLICS, 26, 4771 (2007).


5) Priyadarshi Satpati: Structure and bonding of MCB5H7 and its sandwiched dimmer CB5H6M-MCB5H6 (M=Si, Ge, Sn): Isomer stability and preference for slip distorted structure, Journal of Organometallic Chemistry, 693, 1159-1165 (2008).


My Guru:

The person who had influenced me the most was Professor S.K. Rangarajan (SKR).

He was a wonderful person, and an outstanding scientist. He passed away in April 2008.

Please have a look at the following to know more about him:

1) Obituaries:

by: a) myself b) Arunachalam, Baskaran and myself c) de Levie and myself

2) An issue of Resonance which contains articles and editorial on SKR

3) Rama Kant’s web pages that contain information on SKR



Graduate Students




Priyadarsi Satpati

Rajarshi Chakrabarti

Swathi Rotti Srinivasamurthy


Former graduate Students


P. Narayanan (Govt. College, Pattambi)
P. Ananthapadmanabhan (Govt. College, Kozhikode)
K. Sumithra (University of Halle)
G. Nalini (CUSAT, deceased)
Alok K.R. Paul (CECRI, Karaikudi)

Rosabella Puthur (St. Joseph’s College, Irinjalakuda)

Bidisa Das (IACS, Kolkata)
Aniruddha Chakraborty (Univ. Oregon)

K.P. Santo (University of Alberta)
Ananya Debnath (Chemical Engineering Dept, IISc)

Student Visitors

I have had a few student visitors to my lab.  Typically these are students who are at the first or second year of their Masters degree and they spend about two months in the lab.  Some have been supported by the Indian Academy of Sciences/IISc

.  Most of them have chosen to continue in Research.  Some of the former visitors are:

My Favorites


        Mathematics in Kerala between 1350-1659 AD


        Molecular Garage (My article on motors)

        Animations of physical processes

        Physics 2000


        Periodic Table

        Cells Alive

        Molecules with funny (silly) names

        Knots (my article on knots)


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The clipart and animations on this homepage have been taken from the following two sites: