PUBLICATIONS

 

JOURNALS/REVIEWS/BOOKS

1. M.D Prasad, Sourav Pal and D.Mukherjee An alternative definition of the electron propagator in the super operator form and its relation to linear response theory Pramana,15,531-543(1980)

2. Sourav Pal, M.D.Prasad and D.Mukherjee On certain correspondences among various coupled cluster theories for closed shell systems Pramana, 18, 261-270(1982)

3. M.D.Prasad, Sourav Pal and D.Mukherjee Use of modified Propagators in many body perturbation theory J.Chem.Soc(Faraday II),78,1743-1752(1982)

4. Sourav Pal, M.D.Prasad and D. Mukherjee Use of size-consistent energy functional in many electron theory of closed shells Theor.Chim.Acta, 62,523-536(1983)

5. Sourav Pal A variational method to calculate static electronic properties Theor.Chim.Acta,66,151-159(1984)

6. Sourav Pal Use of a unitary wave function in the calculation of static electron properties Theor.Chim.Acta, 66, 207-215(1984)

7. Sourav Pal,M.D Prasad and D. Mukherjee Development of a size-consistent energy functional for open shell states Theor.Chim.Acta, 66, 311-332(1984)

8. M.D.Prasad, Sourav Pal and D.Mukherjee Some aspects of self-consistent propagator theories Phys.Rev.A 31,1287-1298(1985)

9. Sourav Pal, M.D.Prasad and D.Mukherjee A variational coupled cluster theory for closed shells using a propagator modification procedure Theor.Chim.Acta., 68,125-138(1985)

10. Sourav Pal Study of approximate coupled-cluster methods for first order static properties Theor.Chim.Acta.,68, 379-388(1985)

11. Sourav Pal Analysis of coupled-cluster methods for first order static properties Phys.Rev.A,33,2240-2244(1986)

12. Sourav Pal Bivariational coupled cluster approach for study of static properties Phys.Rev.A 34,2682-2686(1986)

13. Sourav Pal, M.Rittby, R.J.Bartlett, D.Sinha and D.Mukherjee Multireference coupled-cluster methods using an incomplete model space : Application to ionization potentials and excitation energies of formaldehyde Chem.Phys.Lett.137, 273-278(1987)

14. K.B.Ghose and Sourav Pal Bivariational coupled-cluster method: Equation for first order property Phys.Rev.A 36,1539-1542(1987)

15. Sourav Pal, M.Rittby, R.J.Bartlett,D.Sinha and D.Mukherjee Multireference coupled-cluster methods using an incomplete model space : Application to ionization potentials and excitation energies of Formaldehyde(E) Chem.Phys.Lett, 142, 575(1987)

16. Sourav Pal, M.Rittby, R.J.Bartlett,D.Sinha and D.Mukherjee Molecular applications of multireference coupled-cluster methods using an Incomplete model space J.Chem.Phys., 88, 4357-4365(1988)

17. Sourav Pal Multireference coupled cluster response approach for the calculation of static properties Phys.Rev.A, 39, 39-42(1989)

18. Sourav Pal Linearized bi variational coupled cluster approach: General scheme for the derivation of static properties Phys.Rev.A, 39, 2712-2714(1989)

19. D. Mukherjee and Sourav Pal Use of Cluster expansion methods in the open shell correlation problem Advances in Quantum Chemistry, 20,291-373(1989).

20. M.Rittby, Sourav Pal and R.J.Bartlett Multi reference coupled cluster method : Ionization potentials and excitation energies of ketene and Diazomethane J.Chem.Phys.,90,3214-3220(1989)

21. R. Mattie, M.Rittby, Sourav Pal and R.J.Bartlett Applications of multi reference coupled cluster theory Lect.Notes in chemistry,(Springer Verlag),50, 143-153) Ed.D.Mukherjee(1989)

22. Sourav Pal, M.Rittby, R.J Bartlett Multi reference coupled cluster methods for ionization potentials with partial inclusion of triple excitations Chem.Phys.Lett.,160,212-218(1989)

23. H.D.Meyer and Sourav Pal A band-Lanczos method for computing matrix elements of a resolvent J.Chem.Phys.,91,6195-6204(1989)

24. Sourav Pal Coupled-cluster response approach: An improved variational strategy Phys.Rev.A.,42,4385-4387(1990)

25. R.Vetrivel, Sourav Pal and S.Krishnan Property of iron containing ZSM-5 zeolite: A theoretical study based on quantum chemical calculations J.Mol.Catal.,68,385-397(1991)

26. K.B.Ghose and Sourav Pal Multiple perturbation approach: Bounds to various order response Chem.Phys.Lett.,187,637-641(1991)

27. V. V. Bhate, A. D. Bhusari and Sourav Pal Parallel ab initio quantum chemistry calculations on transputers Advanced Computing, Ed. V. Bhatkar(1991)

28. Sourav Pal and K. B. Ghose Coupled-cluster approach for static properties Current Science, 63, 667-677(1992)

29. Sourav Pal An open shell coupled cluster response approach for static properties Inter.J.Quantum.Chem.,41, 443-452,(1992)

30. Sourav Pal and K.B.Ghose Analysis of coupled-cluster approach for higher order static properties Phys.Rev.A,45,1518-1522(1992)

31. A.D.Bhusari, V.Bhate & Sourav Pal Parallelization of molecular electronic structure calculation Current Science, 62, 293-297(1992)

32 . K.B.Ghose and Sourav Pal Multireference coupled-cluster calculations on CH2+ J.Chem.Phys,97,3863-3864(1992)

33. H.D.Meyer, Sourav Pal & U.V.Riss Inclusion of electron correlation for the target wave function in low energy e-N2 scattering Phys.Rev.A.,46,186-193(1992)

34. Pinak Chakrabarti and Sourav Pal Difference in the energies of interaction at the binding sites in protein structure Chem.Phys.Lett.,201,24-26(1993)

35. Sourav Pal, Nayana Vaval and R.K.Roy The principle of maximum hardness: An ab initio study J.Phys.Chem.,97,4404-4406(1993)

36. Nayana Vaval, K.B.Ghose, Sourav Pal & D.Mukherjee Fock space multi reference coupled-cluster theory : Fourth order correction to ionization potential Chem.Phys.Lett.,209, 292-298(1993)

37. K.B.Ghose, Sourav Pal and H.D.Meyer Correlated static exchange interaction calculation of e-N2 scattering using coupled-cluster technique J.Chem.Phys.,99,945-949(1993)

38. K.B.Ghose, P.G.Nair & Sourav Pal Implementation of stationary coupled-cluster response method Chem.Phys.Lett.,211,15-19(1993)

39. Sourav Pal, R.K.Roy, and A.Chandra Change of hardness and chemical potential in chemical binding: A quantitative model J.Phys.Chem.,98,2314-2317(1994)

40. Nayana Vaval, R.K.Roy and Sourav Pal On stationary multi determinantal coupled-cluster response Phys.Rev.A,49,1623-1628(1994)

41. K.B.Ghose and Sourav Pal Influence of bond length on variation of static exchange potential : A case study in e-N2 scattering J.Chem.Phys.,100, 4712-(1994)

42. Nayana Vaval, K.B.Ghose,P.G.Nair and Sourav Pal Stationary coupled-cluster response: role of cubic terms in molecular properties Proc.Ind.Acad.Sci.,106, 387-392(1994)

43. Nayana Vaval, K.B.Ghose and Sourav Pal Nonlinear molecular properties using biorthogonal response approach J.Chem.Phys,101, 4914-4919(1994)

44. R.K.Roy, A.K.Chandra and Sourav Pal Correlation of polarizability, hardness and electro-negativity: Poly atomic molecules J.Phys.Chem., 98, 10447-10450(1994)

45. R.K.Roy, A.K.Chandra and Sourav Pal Hardness as a function of polarizability in a reaction profile J.Mol.Struct.(Theo.Chem), 331, 261-265(1995)

46. Sourav Pal K.B.Ghose and H.D.Meyer Electron correlation in target molecule in low-energy e-N2 scattering Inter.J.Quantum.Chem., 55, 291-297(1995)

47. A.K.Chandra, Sourav Pal, Ajay C. Limaye & Shridhar R.Gadre Structure, energetics and bonding of diacetylene complexes with Hydrogen Fluoride: A theoretical investigation Chem.Phys.Letters, 247, 95-100(1995)

48. A.K.Chandra and Sourav Pal Studies on diacetylene complexes with water and ammonia Chem.Phys.Letters 241, 399-403(1995)

49. Sourav Pal and A.K.Chandra Some novel relationships of polarizability with dipole moments J.Phys.Chem,99,13865-13867(1995)

50. R.K.Roy and Sourav Pal Chemical Potential and hardness of open shell radicals : Model for the corresponding anions J.Phys.Chem, 99,17822-(1995)

51. K.B.Ghose,P.Piecuch, Sourav Pal and L.Adamowicz State Selective multi-reference coupled-cluster theory: In pursuit of property calculation J.Chem.Phys., 103, 6582-6589(1996)

52. Sourav Pal, A.K.Chandra and R.K.Roy Behavior of operational hardness : A critical study Special issue of Theo.chem. 361, 57-61(1996)

53. Nayana Vaval and Sourav Pal Stationary coupled-cluster approaches to molecular properties : A comparative study Phys.Rev.A 54, 250-258(1996)

54. Sourav Pal and Sampada C.Sabane Correlated static-exchange interaction for electron-molecule scattering:Case study for LiH and H2 J.Chem.Phys, 104, 9779-9782(1996)

55. Sumit Bhaduri, Abhijit Chatterjee, Sourav Pal, Shilpa Tawde and Doble Mukesh Molecular orbital calculations on [Hru3(CO)9(PhNCO)]-and related clusters Proc.Ind.Acad.Sci.,108, 495-503(1996)

56. Sourav Pal and Nayana Vaval Stationary coupled-cluster functionals in molecular property calculations Ind. J. Chem, 35A, 721-727(1996)

57. A.Chatterjee, A.K.Chandra, Sourav Pal, R.Vetrivel, M.Kubo and A.Miyamoto Computer modelling studies to locate porphyrin complexes inside microporous material In ‘Catalysis-Modern Trends’ N.M.Gupta and D.K.Chakrabarty(eds.,) Narosa Publishing House, New Delhi, P. 135(1996)

58. Sourav Pal Correlated Approach to Molecular Properties In ‘Strongly correlated Electron Systems in Chemistry’ S. Ramasesha and D. D. Sharma(eds.,) Narosa Publishing House, New Delhi P.88-98(1996)

59. Sourav Pal and Nayana Vaval Analytic coupled-cluster based response approach using multi determinantal model Space In ‘Recent Advances in Coupled Cluster Methods’ Rodney J Bartlett (ed.), World Scientific Publishing Co. Pvt. Ltd, Singapore P.255-273(1997)

60. Nayana Vaval and Sourav Pal Stationary coupled-cluster approaches to molecular properties: A comparative study(E) Phys. Rev A, 55, 2482(1997)

61. Sailaja Krishnamurty, Ram Kinkar Roy, Rajappan Vetrivel, Suehiro Iwata and Sourav Pal Local Hard-Soft Acid Base Principle: A Critical Study J. Phys. Chem, A 101, 7253-7257(1997)

62. S.Salai Cheetu Ammal, P.Venuvanalingam and Sourav Pal Lithium Bonding Interaction in H2CY....LiF(Y=O,S) Complexes: A Theoretical Probe J.Chem.Phys.107,4329-4336(1997)

63. D.Ajitha and Sourav Pal Time-dependent multi-reference coupled-cluster response approach for evaluating dynamic properties Phys.Rev .A 56,2658-2664(1997)

64. S.Krishnamurty, Sourav Pal and R.Vetrivel The influence of the nature and size of the cluster models on the electronic properties of zeolite in molecular modelling studies Studies in surface science and catalysis 113, 321(1998)

65. S.Krishnamurty, Sourav Pal, R. Vetrivel, A.K. Chandra, A.Goursot and F.Fajula The influence of geometric parameters on the electronic properties of faujasite cluster models as derived from density functional theory and Hartree Fock Self-consistent field methods J.Mol.Catalysis A.129,287-295(1998)

66. Nayana Vaval, Sourav Pal and D.Mukherjee Fock space multi reference coupled cluster theory: Noniterative inclusion of triples for excitation energies Theoretical Chemistry Accounts 99,100-105(1998)

67. R.K.Roy, S.Krishna-murty, P.Geerlings and Sourav Pal Local softness and hardness based reactivity descriptors for predicting intra and intermolecular reactivity sequences: Carbonyl compounds J.Phys.Chem A 102, 3746-3755(1998)

68. A.B. Kumar, N. Vaval and Sourav Pal Extended coupled-cluster functional for molecular properties: Study of analytic and numerical approach. Chem. Phys. Letters,295,189-194(1998)

69. Nayana Vaval and Sourav Pal Molecular property calculation for excited states using a multireference coupled cluster approach Chem. Phys. Letters, 300, 125-130(1999)

70. D. Ajitha, Nayana Vaval and Sourav Pal Multi-reference coupled cluster based analytic response approach for evaluating molecular properties: Some pilot results. J. Chem. Phys. 110, 2316-2322(1999)

71. K. R. S. Chandra Kumar, Sourav Pal, A. Goursot and R. Vetrivel Influence of the cation distribution on the electric field strength inside the Na-A zeolite cavity: A molecular modeling approach In 'Recent Trends in Catalysis', P. 197-202, Eds. V. Murugesan, B. Arabindoo and M. Palanichamy, Narosa Publishing House(1999)

72. S. Tenno, S. Iwata, Sourav Pal and D. Mukherjee Generalization of the coupled cluster response theory to multi-reference expansion spaces: an application of the coupled cluster singles and doubles effective Hamiltonian Theor. Chem. Acc. 102, 252-261(1999)

73. R.C.Deka, Sourav Pal, A.Goursot and R.Vetrivel Influence of zeolite composition on the selectivity of alkylation reaction for the synthesis of p-isobutylethylbenzene: A computational study Catalysis Today 49, 221-227(1999)

74. R. K. Roy, Sourav Pal and K. Hirao On non-negativity of Fukui function indices J. Chem. Phys, 110, 8236-8245(1999)

75. N. Watanabe, S. Tenno, Sourav Pal and S. Iwata and Y. Udagawa Size-extensive calculations of static structure factors from the coupled cluster singles and doubles model J. Chem. Phys. 111, 827-832(1999)

76. D. Ajitha and Sourav Pal Dipole moments of open-shell radicals using an analytic linear response approach in the Fock space multi-reference coupled cluster method Chem. Phys. Letters 309, 457-462(1999)

77. R.C. Deka, R. Vetrivel and Sourav Pal Application of Hard-Soft Acid-Base principle to study Bronsted Acid sites in zeolite clusters : A quantum chemical study J. Phys. Chem A 103, 5978-5982(1999)

78. Nayana Vaval and Sourav Pal Adiabatic states of Ozone using Fock space multi-reference coupled cluster method J. Chem. Phys 111, 4051-4055(1999)

79. D. Ajitha and Sourav Pal Z-vector formalism for the Fock space multi-reference coupled cluster method: Elimination of the response of the highest valence sector amplitudes J. Chem. Phys 111, 3832-3836 and 9892(E)(1999)

80. Anirban Hazra and Sourav Pal Weak interaction between HCHY( Y=O,S) and LiCl: A theoretical study Theochem 497, 157-163(2000)

81. Sourav Pal and D. Ajitha Dipole moment of open shell radicals using the Fock space multi-reference coupled cluster linear response approach: Full singles and doubles approximation Ind. J. Chem A( Special issue) 39A, 60-67(2000)

82. Sourav Pal and K.R.S. Chandrakumar A critical study of local reactivity descriptors for weak interactions: A qualitative and quantitative analysis J. Am. Chem. Soc. 122, 4145-4153(2000)

83. R. K. Roy, K. Hirao and S. Pal On non-negativity of Fukui function indices-II J. Chem. Phys. 113, 1372-1379(2000)

84. Sailaja Krishnamurty and Sourav Pal Intermolecular reactivity trends using the concept of group softness J. Phys. Chem. A, 104, 7639-7645(2000)

85. K. R. Shamasundar and Sourav Pal Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory J. Chem. Phys. 114, 1981-1988(2001)

86. D. Ajitha and Sourav Pal Dipole moments of adiabatic excited states using Fock space multireference coupled cluster analytic response approach J. Chem. Phys 114, 3380-3384(2001)

87. Nayana Vaval, A. B. Kumar and Sourav Pal Extended Coupled Cluster Approach for Molecular Properties: Study of H2O and HF Complexes Int. J. Mol Sci. 2, 89-102(2001)

88. K. R. S. Chandrakumar and Sourav Pal A Novel Theoretical Model for Molecular Recognition of Multiple-site Interacting Systems Using Density Response Functions J. Phys. Chem. B 105, 4541-4544,(2001)

89. K. R. Shamasundar and Sourav Pal Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory J. Chem. Phys.(E) 115, 1979(2001)

90. Nayana Vaval and Sourav Pal Study of Constant Term for Electron-Molecule Scattering: F2, H2CO and H2O target examples Chem. Phys. Letters 345, 319-324(2001)

91. Ram Kinkar Roy, Kimihiko Hirao, Sailaja Krishnamurty and Sourav Pal Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge J. Chem. Phys 115, 2901-2907(2001)

92. Sailaja Krishnamurty, Sourav Pal, Annick Goursot and Rajappan Vetrivel Quantum chemical calculations on the stabiity of different conformations of silicate building block structures in relevance to zeolite synthesis Microporous and Mesoporous Materials, 48, 383-390(2001)

93. K. R. S. Chandrakumar and Sourav Pal DFT and local reactivity descriptor studies on the Nitrogen sorption selectivity from air by sodium and calcium exchanged zeolite-A Colloid and Surfaces A 205, 127-138(2002)

94. K. R. S. Chandrakumar and Sourav Pal The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study Int. J. Mol. Sci. 3, 324-337(2002)

95. S. G. Sudrik, S. P. Chavan, K. R. S. Chandrakumar, Sourav Pal, S. K. Date, S. P. Chavan, and H. R. Sonawane Microwave Specific Wolff Rearrangement of ?-Diazoketones and Its Relevance to the Nonthermal and Thermal Effect J. Org. Chem. 67, 1574-1579(2002)

96. K. R .S. Chandra Kumar and Sourav Pal Study of Local Hard-Soft Acid-Base Principle to Multiple-Site Interactions J. Phys. Chem. A. 106, 5737-5744(2002)

97. Sourav Pal and Nayana Vaval Extended coupled-cluster approach for static properties Recent Research Developments in Physical Chemistry, 6, P. 527-542, Edited by Dr. S. G. Pandalai, Transworld Research Network(2002)

98. K. R .S. Chandra Kumar and Sourav Pal A systematic study on the reactivity of Lewis acid-base complexes through the local hard-soft-acid-base complexes J. Phys. Chem. A. 106, 11775-11781(2002)

99. K. R. Shamasundar and Sourav Pal Higher energy derivatives in Hilbert space multi-reference coupled-cluster theory: A constrained variational approach Int. J. Mol. Sci. 3, 710-732(2002)

100. D. Ajitha, Kimihiko Hirao and Sourav Pal Energies and dipole moments of excited state of ozone and ozone radical cation using Fock space multireference coupled cluster analytical response approach Collect. Czech. Chem. Commun. 68, 47-60(2003)

101. Sharan Shetty, Sourav Pal and D. G. Kanhere A study of electronic and bonding properties of Sn-doped Lin Sn clusters and aluminium based binary clusters through electron localization function J. Chem. Phys.118, 7288-7296(2003)

102. K.B. Sophy and Sourav Pal Density functional response approach for the linear and non-linear electric properties of molecules J.Chem.Phys.118, 10861-10866(2003)

103. K. R. S. Chandrakumar and Sourav Pal Study of local hard-soft-acid-base principle: Effects of basis set, electron correlation and the electronic partitioning method J. Phys. Chem A.107, 5755-5762(2003)

104. Sourav Pal and Nayana Vaval Electric properties using stationary coupled-cluster method Journal of. Computational Methods in Science and Engineering(in Press)(2004)

105. Sharan Shetty, D. G. Kanhere and Sourav Pal Metallo-Antiaromatic Al4Na4 and Al4Na3- Compounds:A Theoretical Investigation J. Phys. Chem. A 108, 628-631(2004)

106. Y. Sajeev, M. K. Mishra, N. Vaval and S. Pal Fock space multi-reference coupled cluster calculations based on an underlying bivariational self consistent field on Auger and shape resenance J. Chem. Phys., 120, 67-72(2004)

107. R. W. A. Havenith, P. W. Fowler, E. Steiner, S. Shetty, D. G. Kanhere, Sourav Pal Aromaticity and antiaromaticity of LixAl4 clusters: Ring current patterns versus electron counting Phys. Chem. Chem. Phys., 6, 285-288(2004)

108. K. R. Shamasundar, Subashini Asokan and Sourav Pal A constrained variational approach for energy derivatives in Fock space multi-reference coupled-cluster theory J. Chem. Phys. 120, 6381-6398(2004)

109. K. V. Raman and Sourav Pal Mathematics in Chemistry Reference Book, published by Vikas Publishing House Pvt. Ltd., New Delhi(2004)

110. Prashant Uday Manohar, Nayana Vaval and Sourav Pal Extended coupled-cluster approach for Magnetizabilities of small molecules Chem. Phys. Letters, 387, 442-447(2004)

111. K. B. Sophy and Sourav Pal Electric properties of BH, CO and H2O molecules by density functional response approach J. Mol. Struct(Theochem) 676, 89-95(2004)

112. Nayana Vaval and Sourav Pal A fully relaxed extended coupled-cluster approach for molecular properties Chem. Phys. Letters, 398, 194-200(2004)

113. Akhilesh Tanwar and Sourav Pal Behavior of the Local Reactivity Descriptors during Complexation: A Case Study of BXX'X' 'NH3(X, X', X'' = H, F) J. Phys. Chem A 108, 11838-11845(2004)

114. Ayan Datta and Sourav Pal Effects of conjugation length and donor-acceptor functionalization on the non-linear optical properties of organic push-pull molecules using density functional theory J. Mol. Struct.(Theochem) 715, 59-64(2005)

115. Y. Sajeev and Sourav Pal A general formalism of the Fock space multireference coupled cluster method for investigating molecular electronic resonances Mol. Phys. 103, 2267-2275(2005)

116. Y. Sajeev, Robin Santra and Sourav Pal Analytically continued Fock space multireference coupled-cluster theory: Application to the 2 pi g shape resonance in e-N2 scattering J. Chem. Phys, 122, 234320(10 pages)(2005)

117. Daly Davis, K. Sreekumar, Y. Sajeev and Sourav Pal Optimization of Nonlinear Optical Properties by Substituent Position, Geometry and Symmetry of the Molecule: An ab Initio Study J. Phys. Chem. B 109, 14093-14101(2005)

118. Nayana Vaval, Prashant Manohar and Sourav Pal Spectroscopic properties of the halogen oxides using Fock space multi-reference coupled-cluster method Collect. Czech. Chem. Commun. 70, 851-863(2005)

119. Lubos Horny, Henry F. Schaefer III, Ivan Hubac and Sourav Pal On the single-root approach within the framework of coupled-cluster theory in Fock space Chem.Phys. 315, 240-250(2005)

120. Akhilesh Tanwar and Sourav Pal, Separability of local reactivity descriptors J. Chem. Sci. 117, 497-505 (2005)

121. Y. Sajeev, Robin Santra and Sourav Pal Correlated complex independent particle potential for calculating electronic resonances   J. Chem. Phys. 123, 204110(2005)

122. Sourav Pal and K.B. Sophy, Density functional response approach for electric properties of molecules Lecture Series on Computer and Computational Sciences (Brill Academic Publishers) 3, 142-151 (2005)

 123. Sharan Shetty, Sourav Pal, D. G. Kanhere and Annick Goursot A quantitative and a qualitative study of the resonance assisted double proton transfer in formic acid dimer Ind. J. Chem A 45, 202-212 (2005)

124. Sharan Shetty, Sourav Pal, D. G. Kanhere and Annick Goursot Structural, Electronic and Bonding properties of zeolite Sn-Beta: A periodic density functional theory study Chemistry: A European Journal 12, 518-523 (2005)

125. Sharan Shetty, Rahul Kar, D. G. Kanhere and Sourav Pal, Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation J. Phys. Chem. A 110, 252-256  (2006)

126. Prashant Uday Manohar, Nayana Vaval and Sourav Pal Constrained variational response to Fock-space multi-reference coupled cluster theory: Some pilot applications J. Mol. Struct (Theochem) 768, 91-96 (2006)

127. Akhilesh Tanwar, Debesh Ranjan Roy, Sourav Pal, and Pratim Kumar Chattaraj, Minimum magnetizability principle J. Chem. Phys. 125, 056101 (2 pages) (2006)

128. Gerd Fischer, Annick Goursot*, Bernard Coq, Gérard Delahay and Sourav Pal, Theoretical Study of N2O reduction by CO in Fe-BEA zeolite Chem. Phys. Chem. 7, 1795-1801 (2006)

129. Sourav Pal, Y. Sajeev and Nayana Vaval, Analytically continued Fock-space multi-reference coupled-cluster theory: Application to the shape resonance Chem. Phys. 329, 283-289 (2006)

130. Akhilesh Tanwar, Biman Bagchi and Sourav Pal, Interaction induced shifts in O-H stretching frequency of water in halide-ion water clusters: A microscopic approach with a bond descriptor J. Chem. Phys. 125, 214304 (6 pages) (2006)

131. Y. Sajeev and Sourav Pal, Calculation of Negative Ion Shape Resonances Using Coupled Cluster Theory Current Topics of Atomic, Molecular and Optical Physics, Ed. Chandana Sinha and Shib Shankar Bhattacharyya (WORLD SCIENTIFIC PUBL) PP. 187 - 198.. (2007)

132. Rahul Kar, K.R.S. Chandrakumar and Sourav Pal, The Influence of Electric Field on the Global and Local Reactivity Descriptors: Reactivity and Stability of the weakly bonded Complexes J. Phys. Chem. 111, 375-383 (2007)

133. K. B. Sophy, P. Calaminici and Sourav Pal, Density functional static dipole polarizability and first hyperpolarizability calculations of Nan (n=2,4,6,8) clusters using an approximate CPKS method and its comparison with MP2 calculations J. Chem. Theory and Computation 3, 716-727 (2007)

134. Prashant Uday Manohar and Sourav Pal, Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory Chem. Phys. Lett. 438, 321-325 (2007)

135. N. Gupta, R. Garg, K.  K. Shah, A. Tanwar, and Sourav Pal, Deprotonation of 1,2-Dialkylpyridinium Ions: A DFT Study of Reactivity and Site-Selectivity J. Phys. Chem. A (2007) 111, 8823-8828

136. I. Heidari, Sourav Pal, B. S. Pujari and D. G. Kanhere Electronic structure of spherical quantum dots using coupled cluster method J. Chem. Phys. ( 2007) 127, 114708

137. Bhakti S. Kulkarni, Akhilesh Tanwar and Sourav Pal, Reactivity descriptors and electron density analysis for ligand chemistry: A case study of 2,2’-bipyridine and its analogues  J. Chem. Sciences (2007),119, 489-499

138. Arijit Bag, Prashant Uday Manohar and Sourav Pal, Analytical dipole moments and dipole polarizabilities of oxygen monofluoride and nitrogen dioxide: A constrained variational response to Fock-space multi-reference coupled-cluster method Comp. Lett. (2007) 3, 351-358

139. S. Pal, Nayana Vaval and Y. Sajeev, Shape Resonance in electron molecule scattering using coupled cluster method Ind. J. Phys. (2007) 81,1061-1067

140. P. U. Manohar and Sourav Pal , Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Theory: Formulation for Excited-State Electronic Structure Calculations and Some Pilot Applications Ind. COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges., AIP Conference Proceedings, 963,337-344 (2007)

141. Sharan Shetty, B. S. Kulkarni, D.G. Kanhere, Annick Goursot and Sourav Pal, A comparative study of structural, acidic and hydrophobic properties of Sn-BEA with Ti-BEA using periodic density functional theory J. Phys. Chem. B 112, 2573-2579 (2008)

142. Rahul Kar and Sourav Pal, Electric field response of molecular reactivity descriptors: a case study Theor Chem Accounts (2008) 120, 375-383

143. Tuhina Kelkar, Sourav Pal and D.G. Kanhere, First principles calculations of thermal equations of state and thermodynamical properties of MgH2 at finite temperatures Comput. Mater. Sci. (2008) 42, 510-516

144. Tuhina Kelkar, Sourav Pal and D.G. Kanhere, Density functional investigations of electronic structure and dehydrogenation reactions of Al- and Si-substituted magnesium hydride Chem. Phys. Chem. (2008) 9, 928-934

145. Subrata Banik, Sourav Pal and M Durga Prasad, Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: Convergence studies J. Chem. Phys (2008), 129, 134111.

146. K. B. Sophy, Sapana V Shedge and Sourav Pal, Non-iterative density functional response approach: Application to NLO properties of para-nitroaniline and its methyl substitituted derivatives J. Phys. Chem A (2008), 112, 11266-11272.

147. Rahul Kar and Sourav Pal, External field effects and chemical reactivity, Article in Book Ed. P K Chattaraj ( Monograph, Chapter 25 “Chemical Reactivity Theory: A Density functional View”, Ed. P K Chattaraj (CRC Press) , P. 363-377)

148. H. S. De, Sailaja Krishnamurthy and Sourav Pal, A Density functional Investigation of Relativistic Effects on the Structure and Reactivity of Tetrahedral Gold Clusters (2009), J. Phys. Chem C, 113, 7101-7106.

149. Deepti Mishra and Sourav Pal, Ionisation Potential and Structure Perturbation of Adenine, Thymine, Guanine and Cytosine Bases and Their Base Pairs: A quantification of reactive sites Phys Chem Chem Phys (2008) J. Mol. Struct. (Theochem), 902, 96-102

150. R. Lalitha, Nayana Vaval and Sourav Pal, Diamagnetic magnetizability of doublet radicals using constrained Fock space multi-reference coupled-cluster response approach (2009) Intern J. Quantum Chemistry 109, 2191.

151. E. Eliav, A. Borschevsky, K. R. Shamasundar, Sourav Pal, and U. Kaldor, Intermediate Hamiltonian Hilbert space coupled cluster method: theory and pilot application (2009) Intern. J. Quantum Chem. 109, 2909-2915.

152. T. Kelkar and Sourav Pal, A computational study of electronic structure, thermodynamics and kinetics of hydrogen desorption from Al- and Si-doped alpha-, gamma-, and beta-MgH2 (2009), J. Mater. Chem 19, 4348 - 4355.

153. R. Kar and Sourav Pal, Effect of solvent having different dielectric constant on reactivity: A Conceptual DFT approach (2009), Intern J Quantum Chem ( In Press) DOI: 10.1002/qua.22333.

154. Arijit Bag, Prashant U. Manohar and Sourav Pal, First- and Second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach (2009) J. Chem. Phys. 131, 024102

155. P U. Manohar, K. R. Shamasundar, A. Bag, N. Vaval and Sourav Pal, On some aspects of Fock space multi-reference coupled-cluster singles and doubles energies and optical properties (2010) Chapter 14 in “ Recent Progress in coupled cluster methods: Theory and Applications, Series: Challenges and Advances in Computational Chemistry and Physics, Vol 11” , P. Carsky, J. Paldus and J. Pittner Ed. Springer

156. Bhakti S. Kulkarni, Sailaja Krishnamurthy and Sourav Pal, Interaction of Sn- and Ti- substituted BEA zeolite with H2O: Ab initio study of convergence as a function of plane wave cut-off (2010) Chemical Physics Letters 484, 374 – 379.

157. H. S. De, Sailaja Krishnamurthy and Sourav Pal, Understanding the reactivity properties of Aun ( 6 ≤n ≤ 13) clusters using density functional theory based reactivity descriptors (2010) J. Phys. Chem. C 114(14), 6690-6703.

158. Daniel Theis, Yuriy G. Khait, Sourav Pal and Mark R. Hoffmann, Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory (2010) Chem Phys Letters 487, 116-121.

159. Sapana V. Shedge, Javier Carmona Espíndola, Sourav Pal and Andreas M. Köster, Comparison of Auxiliary Density Perturbation Theory and Non-iterative Approximation to Coupled Perturbed Kohn-Sham Method: Case study of Polarizabilities of Disubstituted Azoarene Molecules (2010) J. Phys. Chem A 114 , 2357–2364 .

160. A. Bag, S. Bhattacharyya and Sourav Pal Chapter in a book on Recent Advances in Spectroscopy.Ed. R K Chaudhuri, M. V. Mekkaden, A. V. Raveendran and A. S. Narayanan, P. 99-109 (Springer)

161. S. Saha, R.K. Roy and Sourav Pal, CDASE–A Reliable Scheme to Explain the Reactivity Sequence between Diels–Alder Pairs PhysChemChemPhys. 12, 9328-9338 (2010).

162. Bhakti S. Kulkarni, Sailaja Krishnamurty and Sourav Pal, Probing Lewis Acidity and Reactivity of Sn- and Ti- beta zeolite using industrially important moieties: A Periodic Density Functional Study J. Mol. Cata A 329, 36-43 (2010).

163. Tuhina Kelkar and Sourav Pal, A Model Study of Effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ Decoration on Hydrogen Adsorption in Metal Organic Framework MOF-5 (2010) Int. J. Hydrogen Energy(In Press).

164. S. Banik, Sourav Pal and M. D. Prasad, Calculation of vibrational transition matrix elements and dipole moment expectation values by coupled cluster method J. Chem. Theory and Computation (In Press).

165. Sourav Pal, Fock space multi-reference coupled cluster method for energies and energy derivatives Mol. Phys. (In Press).

166. R. Lalitha, Nayana Vaval and Sourav Pal, Effect of triples to dipole moments in Fock-space multireference coupled cluster method J. Chem. Theory and Computation(In Press).

167. Sapana V. Shedge, Sourav Pal and Andreas Koster (2011), Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability, Chem. Phys. Letters, 510, 185-190.

168. Deepti Mishra, Sourav Pal and Sailaja Krishnamurty (2011), Understanding the molecular conformations of Na-dimyristoyl phosphatidyl glycerol (DMPG)using DFT-based method, Molecular Simulation (In Press).

169. Bhakti S Kulkarni, Sailaja Krishnamurty and Sourav Pal (2011), "Size and Shape Sensitive Reactivity Behavior of Aln (n = 2-5, 13, 30 and 100) Clusters Towards N2 Molecule: A First Principles Investigation, J. Phys. Chem C, 115, 14615-14623.

170. Mudit Dixit, Tuhina A. Maark and Sourav Pal (2011),Ab initio and Periodic DFT Investigation of Hydrogen Storage on Light Metal-Decorated MOF-5, International Journal of Hydrogen Energy (In Press).

171. H S De, Sailaja Krishnamurthy, Deepti Mishra and Sourav Pal (2011), Finite Temperature Behavior of Gas Phase Neutral Au_n (3 ≤ n ≤ 10) Clusters: A First Principles Investigation, J. Phys Chem C ( In Press).

172. Sapana V Shedge, Sayali P Joshi and Sourav Pal ( 2011), Behaviour of Density Functional Theory for Electric Response Properties at Distorted Geometries of molecules, Theoret Chem Accounts ( In Press).

173. Lalitha Ravichandran, Debarati Bhattacharya, Nayana Vaval and Sourav Pal, Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals, J. Chem. Sci (in Press).

174. Aryya Ghosh, Jitendra Gupta, Sourav Pal and Nayana Vaval, Constrained Variational approach for energy derivatives in Intermediate Hamiltonian Fock-space Coupled-cluster theory, Chem Phys. (In Press).