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Number of items at this level: 26.

B

Bhattacharya, D. (2015) Formulation and implementation of transition dipole moment and electric response properties using multi-refrence methods. PhD thesis, CSIR-National Chemical Laboratory.

Bhattacharya, Debarati and Dutta, A. K. and Gupta, Jitendra and Pal, Sourav (2015) Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: Difference energy and electric response properties. Molecular Physics, 113 (13-14). pp. 2046-2060.

Bhattacharya, Debarati and Vaval, Nayana and Pal, Sourav (2013) Electronic transition dipole moments and dipole oscillator strengths within Fock-space multi-reference coupled cluster framework – An efficient and novel approach. Journal of Chemical Physics, 138 (094108).

C

Chandra, Prakash (2014) Molybdenum peroxo species in various structural environment for oxidation reactions. PhD thesis, CSIR-National Chemical Laboratory, Pune.

D

De, H. S. (2011) Studies in theoretical investigations of catalytic properties of gold clusters. PhD thesis, CSIR-National Chemical Laboratory, Pune, India.

Dixit, Mudit and Maark, Tuhina Adit and Pal, Sourav (2011) Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5. International Journal of Hydrogen Energy, 36 (17). pp. 10816-10827.

Das, Susanta and Pal, Sourav and Krishnamurty, Sailaja (2013) Understanding the Site Selectivity in Small-Sized Neutral and Charged Aln (4 ≤ n ≤ 7) Clusters Using Density Functional Theory Based Reactivity Descriptors: A Validation Study on Water Molecule Adsorption. Journal of Physical Chemistry A, 117. pp. 8691-8702. ISSN 1520-5215

Dhere, N. G. (1965) Studies of thin films by electron dirraction. PhD thesis, CSIR-National Chemical Laboratory, Pune.

Dutta, A. K. (2015) Geometrical derivatives of energy surfaces and spectroscopic properties of open shell molecules and molecular excited states : a coupled cluster investigation. PhD thesis, CSIR-National Chemical Laboratory.

G

Gokhale, Sucheta A. (2013) Mathematical modeling of gene expression system in eukaryotes: From gene induction to protein synthesis. PhD thesis, CSIR-National Chemical Laboratory, Pune, India.

K

Kuriakose, Nishamol and Vanka, Kumar and Kadam, Shantanu (2011) A Theoretical Study of Metal-Metal Cooperativity in the Homogeneous Water Gas Shift Reaction. Inorganic Chemistry, 51 (1). pp. 377-385. ISSN 0020-1669

Kadam, Shantanu and Vanka, Kumar (2011) A New Approximate Method for the Stochastic Simulation of Chemical Systems: The Representative Reaction Approach. Journal of Computational Chemistry, 33 (3). pp. 276-285. ISSN 1096-987X

Kuriakose, N. (2015) Density functional theory (DFT) studies of the homogeneous activation of small molecules using transition metal and main group based compounds. PhD thesis, CSIR-National Chemical Laboratory.

M

Mishra, Deepti (2014) Structural, conformational and reactivity studies on DNA base pairs and phospholipids using density functional theory (DFT). PhD thesis, CSIR-National Chemical Laboratory, Pune, India.

Mane, Manoj V. and Vanka, Kumar (2014) Proposing Efficient New Pendant Group Polymer Electrolyte Membranes for Fuel Cells: A Computational Study. J. Phys. Chem. C, 118. pp. 784-795.

P

Pal, Amrita and Vanka, Kumar (2011) A DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation. Chemical Communication, 47. pp. 11417-11419. ISSN 1364-548X

Pandey, Prithvi Raj (2014) Elucidation of mechanism and energetics of wetting of model surfaces and characterization of structural and dynamical properties of biologically inspired systems by molecular simulations. PhD thesis, CSIR-National Chemical Laboratory, Pune.

R

Ravichandran, Lalitha and Joshi, Sayali and Vaval, Nayana (2010) Chemical Shielding of closed shell molecules using Extended coupled cluster theory. Recent advances in spectroscopy. pp. 111-121. ISSN 1570-6591

Ravichandran, L. (2011) Study of magnetic properties of molecules using coupled cluster method. PhD thesis, CSIR-National Chemical Laboratory, Pune, India.

Ravichandran, Lalitha and Bhattacharya, Debarati and Vaval, Nayana and Pal, Sourav (2012) Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals. Journal of chemical sciences, 124 (1). pp. 223-232.

Ravichandran, Lalitha and Vaval, Nayana and Pal, Sourav (2011) Effect of triples to dipole moments in Fock-space multi-reference coupled cluster method. Journal of Chemical Theory and computation, 7. pp. 876-883.

Ravichandran, Lalitha and Vaval, Nayana and Pal, Sourav (2009) Magnetizability of doublet radicals using Fock space multi-reference coupled cluster method. International Journal of quantum Chemsitry, 109. pp. 2191-2198.

S

Sarode, Ketan Dinkar and Ravi Kumar, V. and Kulkarni, B. D. Dynamic data modeling in systems biology by global-local optimization. In: 2015 Annual Meeting for the Society for Mathematical Biology, 30 June - 3 July, 2015, Atlanta, GA.

Sarode, Ketan Dinkar and Ravi Kumar, V. and Kulkarni, B. D. (2015) Embedded multiple shooting methodology in a genetic algorithm framework for parameter estimation and state identification of complex systems. Chemical Engineering Science, 134. pp. 605-618. ISSN 0009-2509

Sharma, Ranu (2014) Study of glycosyltransferases and other stress-related proteins encoded in chickpea genome and analysis of their structures and functions using molecular modeling and docking. PhD thesis, CSIR-National Chemical Laboratory, Pune.

Shedge, S. V. (2012) Development and application of non-iterative methods for calculation of electric response properties within density functional theory. PhD thesis, CSIR-National Chemical Laboratory, Pune, India.

This list was generated on Thu Sep 21 08:39:49 2017 IST.