Trends in Theoretical Chemistry - 2002

January 17-19, 2003
at
Indian Association for the Cultivation of Science

PROGRAMME

Event Date Time
Registration (IACS) January 16, 2003
January 17, 2003		 14.00 hrs.
9.00 hrs.
Inauguration January 17, 2003 9:00 hrs.

January 17, 2003

Venue: MLS Hall


Session-I
 
Time Speaker Topic
9: 30 – 10:00 hrs. M. S. Krishnan 
(India)		 "Theoretical calculations of dipole moments and intensities for molecules with strong rotational-vibrational coupling"
10:00 –10:30 hrs. J. V. Ortiz 
(USA)		 “Electron Propagator Theory: Assignment and Insight”
10:30 – 11:00 hrs. S. Bandyopadhyay 
(India)		 “Surfactant aggregates at interfaces and the effect of surfactant on a biomembrane: Computer simulation studies”

 Chairperson: J. K. Bhattacharjee (IACS)

Tea Break:   11:00 – 11:20 hrs.

Session-II
 
Time Speaker Topic
11:30 – 12:00 hrs. N. Sathyamurthy 
(India)		 “An Ab Initio Quantum Mechanical Investigation of Intramolecular Proton Transfer in Salicylic Acid and Related Systems”
12:00 – 12:30 hrs. B. Bagchi 
(India)		 “Folding of a Globular and Non-globular Protein: Correlation Between Topology, Free Energy Landscape and Kinetics”
12:30 – 13:00 hrs. K. Srihari (India) “Dynamics of highly excited states - a parametric perspective”

 Chairperson: R. K. Moitra (SINP)

Lunch Break:   13:00 – 14:00 hrs.


Session-III
 
Time Speaker Topic
14:00 – 14:30 hrs. S. R. Gadre 
(India)		 “Electrostatics in Chemistry: A Topographical Perspective”
14:30 – 15:00 hrs. H. F. Schaefer III (USA) “Complete Basis Set Limit Studies of Conventional and R12 Correlation Methods: The Silicon Dicarbide (SiC2) Barrier to Linearity”

Chairperson: S. Pal (NCL)

Coffee Break:   15:00 – 15:20 hrs


Session-IV
 
Time Speaker Topic
15:30 – 16:00 hrs. S. Taraphdar 
(India)		 “Role of bound and transient water molecules in proton 
transfer reactions in proteins”
16:30 – 16:30 hrs. G. N. Sastry 
(India)		 “Computational Studies on Diels-Alder Reactions”

Chairperson: S. Dattagupta (SNBNCBS)

Tea Break:   16:30 – 16:50 hrs

Poster Session-1 (Council Room)

Poster Presentation (P1-P18): 16:30 – 17:50 hrs.

Co-ordinator: K. K. Das (JU)


Evening Lecture-I
 
Time Speaker Topic
18:00 – 18:45 hrs. W. H. Miller 
(USA)		 “Using the Semiclassical Initial Value Representation to Add Quantum Effects  to Classical Molecular Dynamics Simulations”

 Chairperson: D. Mukherjee (IACS)

Dinner:   19:30 - 21:00 hrs

January 18, 2003

Session-V

(Dedicated in honor of Professor B. M. Deb)

Time Speaker Topic
9:15 – 9:30 hrs. Chairman Felicitatory Remarks by the Chairman
9:30 – 10:00 hrs. M. K. Harbola 
(India)		 “Hydrodynamic Variation-Perturbation Method; Calculation of van der Walls Coefficient for Interaction Between Large Clusters”
10:00 – 10:30 hrs. P. Geerlings (Belgium) “Conceptual Density Functional Theory”
10:30 – 11:00 hrs. P. K. Chattoraj (India) “Chemical reactivity dynamics within a quantum fluid density functional framework”
11:00 – 11:30 hrs. G. P. Das 
(India)		 “Spintronics : Manifestation of Novel Magnetism”
11:30 – 11:45 hrs. Prof. B. M. Deb Acceptance Speech
  
Chairperson: H. Nakatsuji (Kyoto University, Japan)

Tea Break:   11:30 – 11:50 hrs.


Session-VI
 
Time Speaker Topic
12:00 – 12:30 hr. V. Aquilanti 
(Italy)		 “Reactivity enhanced by under-barrier tunneling and resonances”
12:30 – 13:00 hrs. S. Adhikari 
(India)		 “A Semi - Classical Formulation of Time - Dependent Discrete Variable Representation Method”

Chairperson: M. K. Mishra (IIT Bombay)

Lunch:   13:00 – 14:00 hrs.


Session-VII
 
Time Speaker Topic
14:00 – 14:30 hr. K. Bhattacharyya
(India)		 “Fractional Calculus in action”
14:30 – 15:00 hrs. S. K. Pati 
(India)		 “Nonlinear absorptions in organic molecules and polymers”
15:00 – 15:30 hr. M.A.T.F. Nooijen
(USA)		 “Towards Internally Contracted Multireference Coupled Cluster Theory”

Chairperson: N. Sathyamurthy (IIT Kanpur)

Coffee Break:   15:30 – 15:50 hrs.


Session-VIII
 
Time Speaker Topic
16:00 – 16:30 hr. T. P. Radhakrishnan (India) “Modelling Molecules in Crystals”
16:30 – 17:00 hrs. D. K. Maiti (India) “Structure of solvated electron: A theoretical study”

Chairperson: M. S. Gopinathan (IIT Madras)

Coffee Break:   17:00 – 17:20 hrs.

Poster Session-2 (Council Room)

Poster Presentation (P19-P36): 17:30 – 18:20 hrs.

Co-ordinator: K. K. Das (JU)


Evening Lecture-II
 
Time Speaker Topic
18:30 – 19:15 hrs. S. DattaGupta (India) “Coherence versus decoherence”

 Chairperson: R. Ramaswamy (JNU)

Dinner:   19:30 – 21:00 hrs


January 19, 2003

Session-IX
 
Time Event Topic
9:30 – 10:00 hrs. H. Nakatsuji (Japan) “SAC-CI theory: from fine spectroscopy to molecular biology”
10:00 – 10:30 hrs. D. Sinha
(India)		 “Full Effect of Triples in Valence Universal Multi-Reference Coupled Cluster Calculation of Ionization Potentials”
10:30 – 11:00 hrs. B. P. Das 
(India)		 “Relativistic and Correlation Effects in Atoms”

Chairperson: P. Venuvanalingam (Bharathidasan University)

Tea Break:   11:00 – 11:20 hrs.


Session-X
 
Time Event Topic
11:30 – 12:00 hrs. E. D. Jemmis (India) “Planar Tetracoordinate Carbon and Pyramidal 
 Tricoordinate Boron”
12:00 – 12:30 hrs. A. Perera (USA) “Recent Successes and Future Challenges in ab initio 
Electronic Structure Theory”
  
Chairperson: G. N. Sastry (ICT)

Lunch Break:   13:00 – 13:50 hrs.

Session-XI
 
Time Event Topic
14:00 – 14:30 hrs. G. Gangopadhyay 
(India)		 “Dendrimer supermolecule as an artificial light harvesting system: Dynamical aspects”

14:30 – 15:00 hrs.		 M. S. Gopinathan 
(India)		 “On the use of Delay Differential Equations in modeling the dynamics of complex chemical and biochemical networks”

Chairperson: M. Durgaprasad (University of Hyderabad)

Coffee Break:   15:00 – 15:30 hrs.


Session-XII
 
Time Event Topic
16:00 – 16:30 hrs. R. Ramaswamy (India) “Structure Optimization via Homotopy: 
Application to atomic clusters”

16:30 – 17:00 hrs.		 S. Yashonath (India) “Separation of Mixtures at Nano Length Scales : 
Blow Torch and Levitation Effects”
17:00 – 17:30 hrs. R. Chaudhury (India) “A critical analysis of the ground and excited electronic states of TiN by effective Hamiltonian method”

Chairperson: S. R. Gadre (University of Pune)

Coffee Break:   17:30 – 18:00 hrs.

Poster Session-3 (Council Room)

Poster Presentation (P37-P54): 17:30 – 18:50 hrs.

Co-ordinator: K. K. Das (JU)

Business Meeting (MLS Hall)   19:00 –19:30 hrs

Dinner:   19:30 – 21:00 hrs