Items where Author is "Bhattacharyya, Sankar Prasad"

Article

Sharma, Rahul ; Saha, Rajendra ; Nandy, Subhajit ; Bhattacharyya, Sankar Prasad ; Chaudhury, Pinaki (2009) Computation of molecular electronic structure by genetic algorithm Materials and Manufacturing Processes, 24 (2). pp. 155-161. ISSN 1042-6914

Mukhopadhyay, Madhuri ; Mandal, Abhijit ; Misra, Ramprasad ; Banerjee, Debi ; Bhattacharyya, Sankar Prasad ; Mukherjee, Samaresh (2009) Nanopools governing proton transfer in diametrical ways in the ground and excited state Journal of Physical Chemistry B, 113 (2). pp. 567-573. ISSN 1089-5647

Majumdar, Devashis ; Sen, Rana ; Bhattacharyya, Kankan ; Bhattacharyya, Sankar Prasad (1991) Twisted intramolecular charge transfer of p-(N,N-dimethylamino)benzonitrile: an approximate quantum mechanical study including solvation effects Journal of Physical Chemistry, 95 (11). pp. 4324-4329. ISSN 0022-3654

Datta, Sumana ; De, Asish ; Bhattacharyya, Sankar Prasad ; Medhi, Chitrani ; Chakravarty, Ajit Kumar ; Brunskill, John S. A. ; Fadoujou, Solomon ; Fish, Kenneth (1988) Further application of dual substituent parameter and dual substituent parameter-non-linear resonance methods in modelling ¹³C substituent chemical shifts in β-substituted styrenes Journal of the Chemical Society, Perkin Transactions 2 (8). pp. 1599-1605. ISSN 0300-9580

Datta, Sumana ; De, Asish ; Bhattacharyya, Sankar Prasad ; Medhi, Chitrani ; Chakraborty, Ajit Kumar (1986) Dual substituent parameter treatment of ¹³C substituent chemical shifts in 5-substitued 2-thenylidenemalononitriles and molecular orbital theoretical analysis at the CNDO/2 level Heterocycles, 24 (10). pp. 2827-2830. ISSN 0385-5414

Das, Kalyan Kumar ; Mukherjee, Debashis ; Bhattacharyya, Sankar Prasad (1986) Applications of a novel algorithm for the calculation of MCSCF wavefunction: a look into possible avenues of convergence acceleration Proceedings of the Indian Academy of Sciences - Chemical Sciences, 96 (3-4). pp. 135-143. ISSN 0253-4134

Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1985) The INDO/2-AHP (average hole potential) method for excited states: comparison with the simple INDO/2-HP (hole potential) method International Journal of Quantum Chemistry, 28 (5). pp. 565-571. ISSN 0020-7608

Das, Kalyan Kumar ; Mukherjee, Debashis ; Bhattacharyya, Sankar Prasad ; Bhattacharyya, Debendra Madhab ; Khan, Priyotosh (1984) Convergence problems in SCF calculations: further applications of a new technique based on the use of inverse Fock operator International Journal of Quantum Chemistry, 25 (5). pp. 809-816. ISSN 0020-7608

Bhattacharyya, Sankar Prasad ; Mukherjee, Debashis ; Bhattacharyya, Debendra Madhab ; Khan, Priyotosh (1982) Convergence behavior of some orbital optimization procedures International Journal of Quantum Chemistry, 22 (4). pp. 753-759. ISSN 0020-7608

Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1982) Molecular inversion in the nπ^∗ states: a theoretical investigation of some model systems in a semiempirical molecular orbital framework International Journal of Quantum Chemistry, 22 (4). pp. 775-782. ISSN 0020-7608

Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1982) Improved virtual orbitals in perturbative calculations: the case of an average double-hole potential model Chemical Physics Letters, 90 (3). pp. 211-214. ISSN 0009-2614

Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1982) Scaled one-electron hamiltonian model for open-shell LCAO-MO-SCF calculations: comparison with the restricted open-shell method of roothaan International Journal of Quantum Chemistry, 21 (5). pp. 905-915. ISSN 0020-760821

Bhattacharyya, Sankar Prasad (1982) Semiempirical molecular orbital calculations on octahedral aquo complexes of transition metal ions: σ-donor ability of water International Journal of Quantum Chemistry, 21 (5). pp. 851-855. ISSN 0020-7608

Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1982) Semiempirical molecular orbital studies on the electronic structure of molecules in excited states: the INDO/2-V_{N- 1} potential model : part I Journal of Molecular Structure: Theochem, 87 (1). pp. 31-41. ISSN 0166-1280

Bhattacharyya, Sankar Prasad ; Rakshit, S. C. ; Banerjee, Manas (1982) The INDO/2-AHP method for excited states : Part 2. The adiabatic proton affinities of formaldehyde in ^1,3nπ^∗ and ^1,3ππ^∗ states Journal of Molecular Structure, 91 . pp. 253-261. ISSN 0022-2860

Bhattacharyya, Sankar Prasad ; Mukherjee, Debashis (1981) A hybrid technique of orthonormality constrained orbital optimization in SCF calculations International Journal of Quantum Chemistry, 20 (6). pp. 1165-1177. ISSN 0020-7608

Bhattacharyya, Kamal ; Bhattacharyya, Sankar Prasad (1981) Limiting behavior of the ratio of r₁₂^-1 and r₁^-1 in the helium sequence International Journal of Quantum Chemistry, 20 (4). pp. 887-889. ISSN 0020-7608

Bhattacharyya, Sankar Prasad ; Chowdhury, Mihir (1981) An average fock operator technique of approximate open-shell LCAO-MO-SCF calculation Proceedings of the Indian Academy of Sciences - Chemical Sciences, 90 (5). pp. 391-405. ISSN 0253-4134

Bhattacharyya, Sankar Prasad (1981) A scaled "one-electron Hamiltonian" model for open-shell LCAO-MO-SCF calculations International Journal of Quantum Chemistry, 19 (5). pp. 735-743. ISSN 0020-7608

Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1980) Change of molecular structure in the excited states: a (CNDO/2) hole-potential study on phosphin Proceedings of the Indian Academy of Sciences - Chemical Sciences, 89 (6). pp. 549-559. ISSN 0253-4134

Bhattacharayya, Kamal ; Bhattacharyya, Sankar Prasad (1980) The sign-change argument revisited Chemical Physics Letters, 76 (1). pp. 117-120. ISSN 0009-2614

Bhattacharyya, Sankar Prasad ; Banerjee, Manas (1980) An average "hole-potential" method for studying properties of molecules in excited states: a test calculation on thiophosgene Chemical Physics Letters, 75 (1). pp. 57-61. ISSN 0009-2614

Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1980) CNDO/2-VN-1 potential method for studying molecular properties in the excited states. A comparative study on the excited singlet and triplet nπ^∗ states of some thiocarbonyls Journal of Physical Chemistry, 84 (22). pp. 2843-2847. ISSN 0022-3654

Bhattacharyya, Sankar Prasad (1980) CNDO bonding parameters in transition metal atoms Proceedings of the Indian Academy of Sciences - Chemical Sciences, 89 (2). pp. 183-192. ISSN 0253-4134

Bhattacharyya, Sankar Prasad ; Mukherjee, Debashis (1979) Some aspects of new orthonormality-constrained orbital optimisation technique Chemical Physics Letters, 66 (3). pp. 511-516. ISSN 0009-2614

Bhattacharyya, Sankar Prasad (1978) Accelerated convergence in SCF calculations and the level shifting technique Chemical Physics Letters, 56 (2). pp. 395-398. ISSN 0009-2614

Bhattacharyya, Sankar Prasad ; Chowdhury, Mihir (1977) A method for calculating CNDO-MO bonding parameters. 1 Journal of Physical Chemistry, 81 (16). pp. 1598-1602. ISSN 0022-3654

Bhattacharyya, Sankar Prasad ; Chowdhury, Mihir (1977) A method for calculating CNDO-MO bonding parameters. 2. Preliminary applications Journal of Physical Chemistry, 81 (16). pp. 1602-1604. ISSN 0022-3654