Research Group Publications
 
  • Susanta Das, Sailaja Krishnamurty And Sourav Pal, Melting and Catalytic Behavior of Aluminum Nano-Clusters by Successive Substitution of Gallium Impurities, Submitted to J Phys Chem., , (2017).
  • Achintya Dutta, Nayana Vaval And Sourav Pal, Assessment of low scaling approximations to EOM-CCSD method for ionization potential, To be submitted., , (2017).
  • Aryya Ghosh, Sourav Pal And Nayana Vaval, Lifetime for the Auger Decay of Double Core Hole States Using Equation-of-Motion Coupled Cluster Method, To be submitted., , (2017).
  • Sudip Sasmal, Kaushik Talukdar, Malaya Nayak, Nayana Vaval And Sourav Pal, Electron-nucleus scalar-pseudoscalar interaction in PbF: Z-vector study in the relativistic coupled-cluster framework, Submitted to Mol. Phys., , (2017).
  • Aryya Ghosh, Sourav Pal And Nayana Vaval, Auger decay rates of core hole states using equation of motion coupled cluster method, Chemical Physics., 482, 160 - 164 (2017).
  • Sudip Sasmal, Kaushik Talukdar, Malaya Nayak, Nayana Vaval And Sourav Pal, Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework, Journal of Chemical Sciences., 128, 1671 - 1675 (2016).
  • Tumpa Sadhukhan, Bipasa Samanta, Shaz Ali And Sourav Pal , Theoretical Study of C-X [X = Cl, Br] Bond Activation on Aluminum Nanocluster, Theoretical Chemistry Accounts., 135, 234 (2016).
  • Manzoor Dar, Sailaja Krishnamurty And Sourav Pal, Contriving a Catalytically Active Structure From an Inert Conformation: A Density Functional Investigation of Al, Hf and Ge Doping on Au20 Tetrahedral Cluster, J. Phys Chem C., 120, 19636 - 19641 (2016).
  • Vidhika Sharma, Mohit Prasad, S. Jadkar And Sourav Pal, Influence of carbon and phosphorus doping on electronic properties of ZnO, Journal of Materials Science: Materials in Electronics., , (2016).
    (In Press)
  • Santosh K. Singh, Deepak Kumar, Vishal M. Dhavale, Sourav Pal And Sreekumar Kurungot, Strategic Preparation of Efficient and Durable NiCo-alloy Supported N-Doped Porous Graphene as an Oxygen Evolution Electrocatalyst: A Theoretical and Experimental Investigation, Advanced Materials Interfaces., , (2016).
    (In Press)
  • Deepak Kumar, Sourav Pal And Sailaja Krishnamurty, N2 Activation on Al Metal Clusters: Catalyzing role of BN-doped Graphene Support, Physical Chemistry Chemical Physics., 18, 27721 - 27727 (2016).
  • Sudip Sasmal, Himadri Pathak, Malaya Nayak, Nayana Vaval And Sourav Pal, Relativistic coupled-cluster study of RaF as a candidate for parity and time reversal violating interaction, Phys. Rev. A., 93, 062506 (2016).
  • Himadri Pathak, Sudip Sasmal, Malaya K. Nayak, Nayana Vaval And Sourav Pal, Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential, J. Chem. Phys., 145, 074110 (2016).
  • Turbasu Sengupta And Sourav Pal, Radical attached aluminum nanoclusters: an alternative way of cluster stabilization, Physical Chemistry Chemical Physics., 18, 21746 - 21759 (2016).
  • Achintya Dutta, Nayana Vaval And Sourav Pal, Assessment of low scaling approximations to EOM-CCSD method for ionization potential, To be communicated., , (2016).
  • Madhulita Das, B. K. Sahoo And Sourav Pal, Plasma-screening effects on the electronic structure of multiply charged Al ions using Debye and ionsphere models, Phys. Rev. A., 93, 052513 (2016).
  • Susanta Das, Sailaja Krishnamurty And Sourav Pal, Melting and Catalytic Behavior of Aluminum Nano–Clusters by Successive Substitution of Gallium Impurities, Submitted to J Phys Chem., , (2016).
  • Turbasu Sengupta, Susanta Das And Sourav Pal, Transition Metal Doped Aluminum Clusters: An Account of Spin, submitted to J. Phys. Chem C., 120 (18), 10027 - 10040 (2016).
  • Mudit Dixit, Dan Thomas Major And Sourav Pal, Hydrogen adsorption in ZIF-7: A DFT and ab initio molecular dynamics study, Chemical Physics Letters., 651, 178 - 182 (2016).
  • Sudip Sasmal, Himadri Pathak, Malaya K. Nayak, Nayana Vaval And Sourav Pal, Search for parity and time reversal violating effects in HgH: Relativistic coupled-cluster study, J. Chem. Phys., 144, 124307 (2016).
  • Susanta Das, Turbasu Sengupta, Achintya Dutta And Sourav Pal, Electron Detachment and Subsequent Structural Changes of Water Clusters, J. Phys. Chem. A., 120, 1065 - 1073 (2016).
  • Himadri Pathak, Sudip Sasmal, Malaya K. Nayak, Nayana Vaval And Sourav Pal, Relativistic equation-of-motion coupled-cluster method for the electron attachment problem, Computational and Theoretical Chemistry., 1076, 94 - 100 (2016).
  • Dar Manzoor, Sailaja Krishnamurty And Sourav Pal, Endohedrally Doped Gold Nanocages: Efficient Catalysts for O2 Activation and CO Oxidation, Phys. Chem. Chem. Phys., 18, 7068 (2016), DOI:10.1039/C5CP05624A.
  • Debarati Bhattacharya, Achintya Kumar Dutta, Jitendra Gupta And Sourav Pal, Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: Difference energy and electric response properties, Mol. Phys., 113, 2046 - 2060 (2015), DOI:10.1080/00268976.2015.1059509.
  • Dar Manzoor And Sourav Pal., Reactivity and Catalytic Activity of Hydrogen Atom Chemisorbed Silver Clusters, J. Phys. Chem. A., 119, 6162 - 6170 (2015), DOI:10.1021/acs.jpca.5b01987.
  • Turbasu Sengupta, Susanta Das And Sourav Pal, Oxidative addition of C-I bond on aluminum nanoclusters, Nanoscale., 7, 12109 - 12125 (2015), DOI:10.1039/C5NR02278A.
  • Muntazir S Khan, Reddithota R Krupadam And Sourav Pal, Rational design and synthesis of dioxin imprinted polymer by non-covalent protocol based on computational approach, Journal of biosensors and bioelectronics (Communicated)., , (2015).
  • Aryya Ghosh, Sourav Pal And Nayana Vaval, Lifetime of inner-shell hole states of Ar (2p) and Kr (3d) using equation-of-motion coupled cluster method, J. Chem Phys., 143, 024305 (2015).
  • Sudip Sasmal, Himadri Pathak, Malaya K. Nayak, Nayana Vaval And Sourav Pal, Implementation of the Z-vector method in the relativistic-coupled-cluster framework to calculate first-order energy derivatives: Application to the SrF molecule, PHYSICAL REVIEW A (Rapid Communication)., 91, 030503(R) (2015).
  • Sudip Sasmal, Himadri Pathak, Malaya K. Nayak, Nayana Vaval And Sourav Pal, Relativistic extended coupled cluster method for magnetic hyperfine structure constant, PHYSICAL REVIEW A., 91, 022512 (2015).
  • Achintya Dutta, Nayana Vaval And Sourav Pal, A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster calculations:Theory, implementation and examples, J. Chem. Phys., 142, 044113 (2015), DOI:10.1063/1.4906233.
  • Achintya Dutta, Turbasu sengupta, Nayana Vaval And Sourav Pal, Electron attachemnt to DNA and RNA Nucleobases: An EOMCC investigation, Int. J. Quantum. Chem., , (2015), DOI:10.1002/qua.24892.
  • Achintya Dutta, Nayana Vaval And Sourav Pal, Assessment of low scaling approximations to EOM-CCSD method for ionization potential, J. Phys.Chem (Submitted)., , (2015).
  • Aryya Ghosh; Sourav Pal And Nayana Vaval, Equation-of-Motion Coupled Cluster Method for the Core Hole and Double Core Hole Auger Decay, J. Phys. Chem. Lett. (submitted)., , (2015).
  • Muntazir S Khan, Sourav Pal And Reddithota R., Computational Strategies For Understanding The Nature Of Interaction In Dioxin Imprinted Nanoporous Trappers, Journal of Molecular Recognition., , (2015), DOI:10.1002/jmr.2459.
  • Himadri Pathak, Bijaya sahoo, Turbasu Sengupta, B. P. Das , Nayana Vaval And Sourav Pal., A Relativistic Equation-of-motion Coupled-Cluster Investigation of the Trends of Single and Double Ionization Potentials in the He and Be Isoelectronic Systems, J. Phys. B., 48, 111009 (2015).
  • Kamalika Ghatak, Turbasu Sengupta, Sailaja Krishnamurty And Sourav Pal., Computational Investigation on the Catalytic Activity of Rh6 and Rh4Ru2 Clusters Towards Methanol Activation, Theoretical Chemistry Accounts., 134, 1597 (2015).
  • Manzoor Dar And Sourav Pal, Enhanced Interaction of Molecular Oxygen with Amino Acid Complexes of Silver and Gold Clusters, Ind. J. Chem A., 53A, 996 - 1000 (2014).
  • Achintya Dutta, Nayana Vaval And Sourav Pal, EOMIP-CCSD(2)* :an efficient method for calculation of ionization potential, J. Chem. Theo. & Comp., 11(6), 2461 - 2472 (2014).
  • Himadri Pathak, Sudip Sasmal, Malaya K. Nayak, Nayana Vaval And Sourav Pal, Relativistic implementation of equation-of-motion coupled- cluster method for the ionization problem: Application to molecules, Phys. Rev. A., 90, 062501 (2014).
  • Manzoor Dar And Sourav Pal., Hydrogen atom chemisorbed gold clusters as highly active catalysts for oxygen activation and CO oxidation, J. Phys. Chem C., 118, 30057 - 30062 (2014).
  • Aryya Ghosh, Sourav Pal And Nayana Vaval., Interatomic coulombic decay in (HF)n,(n=2-3) clusters using CAP/EOM-CCSD method, Mol. Phys., 112, 669 - 673 (2014).
  • Prateek Pandya, Lokesh Kr Agarwal, Neelima Gupta And Sourav Pal., Molecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets, Journal of Molecular Graphics and Modelling., 54, 1 - 9 (2014).
  • Susanta Das, Sourav Pal And Sailaja Krishnamurthy., Dinitrogen Activation by Silicon and Phosphorus Doped Aluminum Clusters, J. Phys. Chem C., 118, 19869 - 19878 (2014).
  • Achintya Dutta, Jitendra Gupta, Nayana Vaval And Sourav Pal., Intermediate Hamiltonian Fock Space Multi-reference Coupled Cluster Approach to Core Excitation Spectra, J. Chem. Theory and Comput., 10, 3656 - 3668 (2014).
  • Aryya Ghosh, Nayana Vaval, R. J. Bartlett And Sourav Pal., CAP/EOM-CCSD method for the potential energy curve of CO2- anion, J. Chem. Phys., 141, 164113 (2014).
  • Madhulita Das, B. K. Sahoo And Sourav Pal, Relativistic Spectroscopy of Plasma Embedded Li-like Systems with the Screening Effects in the Two-body Debye Potentials, Journal of Physics B., 47, 175701 (2014).
  • Y. Sajeev, Aryya Ghosh, Nayana Vaval And Sourav Pal., Coupled cluster methods for autoionization resonances, Int. Review in Physical Chemistry., 33, 397 (2014).
  • Himadri Pathak, Aryya Ghosh, B. K. Sahoo, B. P. Das, Nayana Vaval And S. Pal, Relativistic equation of motion coupled cluster method for the double ionization potentials of the closed shell atoms, Phys. Rev. A. Rapid communication., 90, 010501 (2014).
  • Achintya Dutta, P. U Manohar, Nayana Vaval And Sourav Pal, Ground state of Naphthyl Cation: Singlet or Triplet ?, J. Chem. Phys., 140, 114312 (2014).
  • Himadri Pathak, B. K. Sahoo, B. P. Das, Nayana Vaval And Sourav Pal , Relativistic equation-of-motion coupled-cluster method: Application to closed-shell atomic systems, Phys. Rev A., 89, 042510 (2014).
  • Manzoor Dar, Sailaja Krishnamurty And Sourav Pal, Effect of Silicon Doping on the Reactivity and Catalytic Activity of Gold Clusters, J Phys Chem C., 118, 7501 - 7507 (2014).
  • Debarati Bhattacharya, Nayana Vaval And Sourav Pal, Electronic transition dipole moment: A semi-biorthogonal approach within valence universal coupled cluster framework, Intern J. Quantum Chem., , (2014), DOI:10.1002/qua.24691.
  • Achintya Kumar Dutta, Jitendra Gupta, Himadri Pathak, Nayana Vaval And Sourav Pal, Partitioned EOMEA-MBPT(2): An Efficient N5 Scaling Method for Calculation of Electron Affinities, J. Chem. Theory and Comput., 10, 1923 - 1933 (2014).
  • Mudassir K. Munshi, Swapna M. Gade, Manoj V. Mane, Deepti Mishra, Sourav Pal, Kumar Vanka, Vilas H. Rane And Ashutosh A. Kelkar, 1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU): A highly efficient catalyst in glycerol carbonate synthesis, J. Mol. Catal. A., 391, 144 - 149 (2014).
  • Achintya Dutta, Manzoor Dar, Nayana Vaval And Sourav Pal, Structure, Stability and Properties of Trans Peroxo Nitrate Radical: The Importance of Non-dynamic Correlation, J. Phys. Chem. A., 118, 1350 - 1362 (2014).
  • Vidhika Sharma, Mudit Dixit, Vibha R Satsangi, Sahab Dass, Sourav Pal And Rohit Shrivastav, Photoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films: First-Principle DFT computations supporting the systematic experimental endeavor, Int. J. Hydrogen Energy., 39, 3637 - 3648 (2014).
  • Aryya Ghosh, Anagha Karne, Sourav Pal And Nayana Vaval, CAP/EOM-CCSD method for the study of potential curves of resonant states, Phys Chem Chem Phys., 15, 17915 - 17921 (2013).
  • Jitendra Gupta, Nayana Vaval And Sourav Pal, A Lagrange multiplier approach for excited state properties through Intermediate Hamiltonian formulation of Fock space multireference coupled-cluster theory, Journal of Chemical Physics., 139, 074108 (2013).
  • Achintya Dutta, Sourav Pal And Debashree Ghosh, Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods, Journal of Chemical Physics., 139, 124116 (2013).
  • Achintya Dutta, Nayana Vaval And Sourav Pal, EOMIP-CCSD(2) : An Efficient N5 Scaling Method For Structure and Properties of Doublet Radicals, J. Chem. Theo & Comp., 9, 4313 - 4331 (2013).
  • Susanta Das, Sailaja Krishnamurty And Sourav Pal, Understanding the Site Selectivity in Small Sized Neutral and Charged Aln(4
  • Manzoor Dar, Sourav Pal And Sailaja Krishnamurty, Influence of Charge and Ligand on the Finite Temperature Behavior of Gold Clusters: A BOMD study on Au6 Cluster, Journal of Physical Chemistry C., 117, 20982 - 20990 (2013).
  • Deepti Mishra, Susanta Das, Sailaja Krishnamutry And Sourav Pal, Hydration Behaviour of different head groups of phospolipids using density functional theory: A validation from Fukui functions for prediction of active sites of hydration, Molecular Simulations., 39, 937 - 955 (2013).
  • Kapil Kumar, Mudit Dixit, J M Khire And Sourav Pal, Atomistic details of effect of disulfide bond reduction on active site of Phytase B from Aspergillus niger: A MD Study, Bioinformation., 9(19), 963 - 967 (2013).
  • A. Ghosh, Sourav Pal And Nayana Vaval, Interatomic coulombic decay in (HF)n (n=2,3) clusters using CAP/EOMCCSD method, Mol. Phys., 112, 669 - 673 (2013), DOI:10.1080/00268976.2013.852263.
  • Bhakti S. Kulkarni, Deepti Mishra And Sourav Pal, Role of substituents on the reactivity and electron density profile of diimine ligands: A Density Functional Theory based study, Journal of Chemical Sciences., 125, 1247 - 1258 (2013).
  • Susanta Das, Sapana Shedge And Sourav Pal, A Critical Study of Charge Transfer Parameter for the Calculation of Interaction Energy Using Local Hard-Soft Acid-Base Principle, J. Phys. Chem. A., 117, 10933 - 10943 (2013).
  • Aryya Ghosh And S Pal and N. Vaval, Study of interatomic coulombic decay of Ne(H2O)n (n=1,3) clusters using equation of motion coupled cluster method, Journal of Chemical Physics., 139, 064112 (2013).
  • Pradeep Kumar , Partha Sarathi Chowdhury, Menaka Pandey And Achintya. K. Dutta and Sourav Pal, A highly concise and practical route to clavaminols, sphinganine and (+)-spisulosine via Indium mediated allylation of ?-hydrazino aldehyde and a theoretical insight into the stereochemical aspect of the reaction, RSC Advances., 3, 15442 - 15448 (2013).
  • S. Bhattacharya, Nayana Vaval And Sourav Pal. , Fock space multireference coupled-cluster theory : Study of shape resonances, International J Quantum Chem., 113, 1690 (2013).
  • Jitendra Gupta, P. U. Manohar, Aryya Ghosh, Nayana Vaval And Sourav Pal, Extended coupled cluster through nth perturbation order for molecular response properties:A comparative study, Chem. Phys., 417, 45 - 51 (2013).
  • Debarati Bhattacharya, Nayana Vaval And Sourav Pal., Electronic transition dipole moments and dipole oscillator strengths within Fock-space multi-reference coupled cluster framework - An efficient and novel approach, J. Chem. Phys., 138, 094108 (2013).
  • K. R. S. Chandrakumar, Rahul Kar And Sourav Pal., Semi-Quantitative Aspects of Density Based Descriptors and Molecular Interactions: A More Generalized Local Hard-Soft Acid-Base Principle, Concept and methods in moderm theoretical chemistry : Electronic structure and reactivity., , 391 - 414 (2013).
  • Ideh Heidari, Nayana Vaval And Sourav Pal and D.G. Kanhere, Polarizability of few-electron quantum dots: Extended coupled-cluster response approach, Chem. Phys. Letters., 555, 263 - 267 (2013).
  • Subhash P. Chavan, Sumanta Garai, Achintya Kumar Dutta And Sourav Pal, Friedel Crafts Acylation Reactions Using Esters, European Journal of Organic Chemistry., 35, 6841 (2012).
  • Sourav Pal, Descriptors as Probes for Inter-Molecular Interactions and External Perturbation, Structure and bonding., , 131 - 158 (2012).
  • Sapana V Shedge, Sourav Pal And Andreas Koster, Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane, Chem. Phys. Letters., 552, 146 - 150 (2012).
  • Subrata Banik, Sourav Pal And Mallampalli Durga Prasad., Vibrational Multi-reference Coupled Cluster Theory in bosonic representation, J Chem Phys., 137, 114108 (2012).
  • Sapana V Shedge, Sayali P Joshi And Sourav Pal, Behaviour of Density Functional Theory for Electric Response Properties at Distorted Geometries of molecules, Theo. Chem. Acc., 131, 1094 (2012).
  • Aryya Ghosh, Nayana Vaval And Sourav Pal , Equation-of-motion coupled-cluster method for the study of shape resonance, J. Chem. Phys., 136, 234110 (2012).
  • Mudit Dixit, Kamalika Ghatak, Tuhina Adit Maark , Rajeev Ahuja And Sourav Pal, Scandium Decorated MOF-5 as Potential Candidate for Room Temperature Hydrogen Storage: A Solution for the Clustering Problem in MOFs, J. Phys. Chem C., 116, 17336 - 17342 (2012).
  • S. S. Kale, A S Kotmale, A K Dutta, S. Pal , P R Rajamohanan And G J Sanjayan, conformational modulation of Ant-pro oligomers using chirality alteration of proline residues, Org. Biomol. Chem., 10, 8426 - 8433 (2012).
  • Gowri Priya, Amol S. Kotmale, Rupesh L. Gawade, Deepti Mishra, Sourav Pal, Vedavadi Puranik, P.R. Rajamohanan And G.J. Sanjayan, Helical folding in heterogeneous foldamers without inter-residual backbone hydrogen-bonding, Chem.Comm., 48, 8922 - 8924 (2012).
  • Himadri Sekhar De And Sailaja Krishnamurty Sourav Pal, A First Principle Investigation on the Thermal Stability of a Golden Fullerene: A case study of Au32, Catalysis Today., 198, 106 - 109 (2012).
  • Sayali Joshi, Achintya Dutta Sourav Pal And Nayana Vaval , Extended coupled cluster for Raman and Infrared spectra of small molecules, Chem. Phys., 403, 25 - 32 (2012).
  • 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., 401, 45 - 49 (2012).
  • Achintya Dutta, Nayana Vaval And Sourav Pal , NOx catalyzed pathway of ozone hole formation :A coupled cluster investigation, J. Chem. Theor. Comput., 8, 1895 - 1901 (2012).
  • Nayana Vaval, K.B.Ghose, Sourav Pal And D.Mukherjee, Fock space multi reference coupled-cluster theory : Fourth order correction to ionization potential, Chem.Phys.Lett., 209, 292 - 298 (2012).
  • Bhakti S Kulkarni, Sailaja Krishnamurty And Sourav Pal, 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 (2011).
  • Lalitha Ravich, ran, 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., 124, 223 - 232 (2011).
  • H S De, Sailaja Krishnamurthy, Deepti Mishra And Sourav Pal , Finite Temperature Behavior of Gas Phase Neutral Aun (3 <= n <= 10) Clusters: A First Principles Investigation, J. Phys Chem C., 115, 17278 (2011).
  • Deepti Mishra, Sourav Pal And Sailaja Krishnamurty, Understanding the molecular conformations of Na-dimyristoyl phosphatidyl glycerol (DMPG)using DFT-based method, Molecular Simulation., 37 (11), 953 - 963 (2011).
  • Mudit Dixit, Tuhina A. Maark And Sourav Pal , Ab initio and Periodic DFT Investigation of Hydrogen Storage on Light Metal-Decorated MOF-5, International Journal of Hydrogen Energy., 36, 10816 - 10827 (2011).
  • Sapana V. Shedge, Sourav Pal And Andreas Koster , 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 (2011).
  • 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., 7, 876 - 883 (2011).
  • Subrata Banik, Sourav Pal And M Durga Prasad., Study of Molecular Vibration by Coupled Cluster Method: Bosonic Approach, Proc.International Conference of Computational methods in science and Engineering 2010 (ICCMSE-2010) AIP Conference Proceedings., 1642, 227 - 230 (2010).
  • A. Bag, S. Bhattacharyya And Sourav Pal, Static hyper-polarizability of open shellmolecules computed at the FSMRCCSD level using constrained variational approach, Chapter in a book on Recent Advances in Spectroscopy., , 99 - 109 (2010).
    Ed. R K Chaudhuri, M. V. Mekkaden, A. V. Raveendran and A. S. Narayanan (Springer)
  • Sourav Pal, Fock space multi-reference coupled cluster method for energies and energy derivatives, Mol. Phys., 108, 3033 - 3042 (2010).
  • 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., 6, 3198 - 3204 (2010).
  • 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, Int. J. Hydrogen Energy., 35, 12846 - 12857 (2010).
  • 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).
  • S. Saha, R.K. Roy And Sourav Pal, CDASE-A Reliable Scheme to Explain the Reactivity Sequence between Diels-Alder Pairs, Phys.Chem.Chem.Phys., 12, 9328 - 9338 (2010).
  • Sapana V. Shedge, Javier Carmona Espindola, Sourav Pal And Andreas M. Koster, Comparison of Auxiliary Density Perturbation Theory and Non-iterative Approximation to Coupled Perturbed Kohn-Sham Method: Case study of Polarizabilities of Disubstituted Azoarene Molecules, J. Phys. Chem A., 114, 2357 - 2364 (2010).
  • Daniel Theis, Yuriy G. Khait, Sourav Pal And Mark R. Hoffmann, Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory, Chem Phys Letters., 487, 116 - 121 (2010).
  • 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, J. Phys. Chem. C., 114(14), 6690 - 6703 (2010).
  • 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, Chemical Physics Letters., 484, 374 - 379 (2010).
  • 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, Recent Progress in coupled cluster methods: Theory and Applications, Series: Challenges and Advances in Computational Chemistry and Physics., 11, (2010).
    Chapter 14 ,Ed. P. Carsky, J. Paldus and J. Pittner (Springer)
  • 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, J. Chem. Phys., 131, 24102 (2009).
  • R. Kar And Sourav Pal, Effect of solvent having different dielectric constant on reactivity: A Conceptual DFT approach, Intern J Quantum Chem., 9, 1642 - 1647 (2009).
  • 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, J. Mater. Chem., 19, 4348 - 4355 (2009).
  • E. Eliav, A. Borschevsky, K. R. Shamasundar, Sourav Pal And U. Kaldor, Intermediate Hamiltonian Hilbert space coupled cluster method: theory and pilot application, Intern. J. Quantum Chem., 109, 2909 - 2915 (2009).
  • R. Lalitha, Nayana Vaval And Sourav Pal, Diamagnetic magnetizability of doublet radicals using constrained Fock space multi-reference coupled-cluster response approach, Intern J. Quantum Chemistry., 109, 2191 (2009).
  • H. S. De, Sailaja Krishnamurthy And Sourav Pal, A Density functional Investigation of Relativistic Effects on the Structure and Reactivity of Tetrahedral Gold Clusters, J. Phys. Chem C., 113, 7101 - 7106 (2009).
  • 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, J. Mol. Struct. (Theochem)., 902, 96 - 102 (2008).
  • 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., 112, 11266 - 11272 (2008).
  • Rahul Kar And Sourav Pal, External field effects and chemical reactivity, Chemical Reactivity Theory: A Density functional View., , 363 - 377 (2008).
    Article in Book. Ed. P K Chattaraj (Monograph, Chapter 25) (CRC Press)
  • 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., 129, 134111 (2008).
  • 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., 9, 928 - 934 (2008).
  • 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., 42, 510 - 516 (2008).
  • Rahul Kar And Sourav Pal, Electric field response of molecular reactivity descriptors: a case study, Theor Chem Accounts., 120, 375 - 383 (2008).
  • 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).
  • 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 Challanges., 963, 337 - 344 (2007).
    AIP Conference Proceedings
  • S. Pal, Nayana Vaval And Y. Sajeev, Shape Resonance in electron molecule scattering using coupled cluster method, Ind.J. Phys., 81, 1061 - 1067 (2007).
  • 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., 3, 351 - 358 (2007).
  • 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., 119, 489 - 499 (2007).
  • I. Heidari, Sourav Pal, B. S. Pujari And D. G. Kanhere , Electronic structure of spherical quantum dots using coupled cluster method, J. Chem. Phys., 127, 114708 (2007).
  • 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., 111, 8823 - 8828 (2007).
  • 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).
  • 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).
  • 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).
  • Y. Sajeev And Sourav Pal, Calculation of Negative Ion Shape Resonances Using Coupled Cluster Theory, Current Topics of Atomic, Molecular and Optical Physics., , 187 - 198 (2007).
    Ed. Chandana Sinha and Shib Shankar Bhattacharyya (WORLD SCIENTIFIC PUBL)
  • 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 - 214309 (2006).
  • 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).
  • Gerd Fischer, Annick Goursot, Bernard Coq, G?rard Delahay And Sourav Pal, Theoretical Study of N2O reduction by CO in Fe-BEA zeolite, Chem. Phys. Chem., 7, 1795 - 1801 (2006).
  • Akhilesh Tanwar, Debesh Ranjan Roy, Sourav Pal And Pratim Kumar Chattaraj, Minimum magnetizability principle, J. Chem. Phys., 125, 56101 - 56102 (2006).
  • 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).
  • 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).
  • 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).
  • 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).
  • Sourav Pal And K.B. Sophy, Density functional response approach for electric properties of molecules, Lecture Series on Computer and Computational Sciences., 3, 142 - 151 (2005).
    (Brill Academic Publishers)
  • Y. Sajeev, Robin Santra And Sourav Pal , Correlated complex independent particle potential for calculating electronic resonances, J. Chem. Phys., 123, 204110 (2005).
  • Akhilesh Tanwar And Sourav Pal, Separability of local reactivity descriptors, J. Chem. Sci., 117, 497 - 505 (2005).
  • 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).
  • 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).
  • 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).
  • 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 (2005).
  • 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).
  • 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).
  • 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).
  • Nayana Vaval And Sourav Pal, A fully relaxed extended coupled-cluster approach for molecular properties, Chem. Phys. Letters., 398, 194 - 200 (2004).
  • 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).
  • Prashant Uday Manohar, Nayana Vaval And Sourav Pal , Extended coupled-cluster approach for Magnetizabilities of small molecules, Chem. Phys. Letters., 387, 442 - 447 (2004).
  • K. V. Raman And Sourav Pal, Mathematics in Chemistry, Reference Book., , (2004).
    published by Vikas Publishing House Pvt. Ltd., New Delhi
  • 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).
  • R. W. A. Havenith, P. W. Fowler, E. Steiner, S. Shetty, D. G. Kanhere And Sourav Pal , Aromaticity and antiaromaticity of LixAl4 clusters: Ring current patterns versus electron counting, Phys. Chem. Chem. Phys., 6, 285 - 288 (2004).
  • 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).
  • 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).
  • Sourav Pal And Nayana Vaval , Electric properties using stationary coupled-cluster method, Journal of. Computational Methods in Science and Engineering., 4, 721 - 736 (2004).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • Sourav Pal And Nayana Vaval , Extended coupled-cluster approach for static properties, Recent Research Developments in Physical Chemistry., 6, 527 - 542 (2002).
    Edited by Dr. S. G. Pandalai, Transworld Research Network
  • 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).
  • 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 alpha-Diazoketones and Its Relevance to the Nonthermal and Thermal Effect, J. Org. Chem., 67, 1574 - 1579 (2002).
  • 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).
  • K. R. S. Ch, rakumar 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).
  • 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).
  • 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).
  • 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).
  • 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., 115, 1979 (2001).
    (E) J. Chem. Phys. 114, 1981-1988, (2001)
  • 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).
  • 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).
  • 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).
  • 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).
  • Sailaja Krishnamurty And Sourav Pal, Intermolecular reactivity trends using the concept of group softness, J. Phys. Chem. A., 104, 7639 - 7645 (2000).
  • R. K. Roy, K. Hirao And S. Pal , On non-negativity of Fukui function indices-II, J. Chem. Phys., 113, 1372 - 1379 (2000).
  • 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).
  • 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., 39A, 60 - 67 (2000).
    (special issue)
  • Anirban Hazra And Sourav Pal , Weak interaction between HCHY(Y=O,S) and LiCl: A theoretical study, Theochem., 497, 157 - 163 (2000).
  • K. R. S. Chandra Kumar, Sourav Pal And 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'., , 197 - 202 (1999).
  • 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 (1999).
    9892(E)
  • Nayana Vaval And Sourav Pal, Adiabatic states of Ozone using Fock space multi-reference coupled cluster method, J. Chem. Phys., 111, 4051 - 4055 (1999).
  • 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).
  • 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).
  • N. Watanabe, S. Tenno, Sourav Pal , 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).
  • R. K. Roy, Sourav Pal And K. Hirao , On non-negativity of Fukui function indices, J. Chem. Phys., 110, 8236 - 8245 (1999).
  • 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).
  • 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).
  • 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).
  • Nayana Vaval And Sourav Pal, Molecular property calculation for excited states using a multireference coupled cluster approach, Chem. Phys. Letters., 300, 125 - 125 (1999).
  • 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).
  • 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).
  • 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).
  • 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).
  • 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).
  • D.Ajitha And Sourav Pal , Time-dependent multi-reference coupled-cluster response approach for evaluating dynamic properties, Phys.Rev.A., 56, 2658 - 2664 (1997).
  • 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).
  • 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).
  • Nayana Vaval And Sourav Pal, Stationary coupled-cluster approaches to molecular properties: A comparative study(E), Phys. Rev A., 55, 2482 (1997).
  • Sourav Pal And Nayana Vaval, Analytic coupled-cluster based response approach using multi determinantal model space, In Recent Advances in Coupled Cluster Methods., , 255 - 273 (1997).
    Rodney J Bartlett (ed.), World Scientific Publishing Co. Pvt. Ltd, Singapore
  • Sourav Pal , Correlated Approach to Molecular Properties, In Strongly correlated Electron Systems in Chemistry., , 88 - 98 (1996).
    S. Ramasesha and D. D. Sharma(eds.,) Narosa Publishing House, New Delhi
  • 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., , 135 (1996).
    N.M.Gupta and D.K.Chakrabarty(eds.,) Narosa Publishing House, New Delhi
  • Sourav Pal And Nayana Vaval, Stationary coupled-cluster functionals in molecular property calculations?, Ind. J. Chem., 35A, 721 - 727 (1996).
  • 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).
  • 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).
  • Nayana Vaval And Sourav Pal, Stationary coupled-cluster approaches to molecular properties : A comparative study, Phys.Rev.A., 54, 250 - 258 (1996).
  • Sourav Pal, A.K.Chandra And R.K.Roy, Behavior of operational hardness: A critical study, Theo.Chem. (Special issue)., 361, 57 - 61 (1996).
  • 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).
  • 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).
  • Sourav Pal And A.K.Chandra, Some novel relationships of polarizability with dipole moments, J.Phys.Chem., 99, 13865 - 13867 (1995).
  • A.K.Chandra And Sourav Pal, Studies on diacetylene complexes with water and ammonia, Chem.Phys.Letters., 241, 399 - 403 (1995).
  • A.K.Chandra, Sourav Pal, Ajay C. Limaye And Shridhar R.Gadre , Structure, energetics and bonding of diacetylene complexes with Hydrogen Fluoride: A theoretical investigation, Chem.Phys.Letters., 247, 95 - 100 (1995).
  • 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).
  • 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).
  • R.K.Roy, A.K.Chandra And Sourav Pal , Correlation of polarizability, hardness and electro-negativity: Polyatomic molecules, J.Phys.Chem., 98, 10447 - 10450 (1994).
  • Nayana Vaval, K.B.Ghose And Sourav Pal , Nonlinear molecular properties using biorthogonal response approach, J.Chem.Phys., 101, 4914 - 4919 (1994).
  • 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).
  • 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).
  • Nayana Vaval, R.K.Roy And Sourav Pal, On stationary multi determinantal coupled-cluster response, Phys.Rev.A., 49, 1623 - 1628 (1994).
  • 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).
  • K.B.Ghose, P.G.Nair And Sourav Pal , Implementation of stationary coupled-cluster response method, Chem.Phys.Lett., 211, 15 - 19 (1993).
  • 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).
  • Sourav Pal, Nayana Vaval And R.K.Roy , The principle of maximum hardness: An ab initio study, J.Phys.Chem., 97, 4404 - 4406 (1993).
  • 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).
  • H.D.Meyer, Sourav Pal And 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).
  • K.B.Ghose And Sourav Pal, Multireference coupled-cluster calculations on CH2+, J.Chem.Phys., 97, 3863 - 3864 (1992).
  • A.D.Bhusari, V.Bhate And Sourav Pal , Parallelization of molecular electronic structure calculation, Current Science., 62, 293 - 297 (1992).
  • Sourav Pal And K.B.Ghose, Analysis of coupled-cluster approach for higher order static properties, Phys.Rev.A., 45, 1518 - 1522 (1992).
  • Sourav Pal, An open shell coupled cluster response approach for static properties, Inter.J.Quantum.Chem., 41, 443 - 452 (1992).
  • Sourav Pal And K. B. Ghose, Coupled-cluster approach for static properties, Current Science., 63, 667 - 677 (1992).
  • V. V. Bhate, A. D. Bhusari And Sourav Pal, Parallel ab initio quantum chemistry calculations on transputers, Advanced Computing., , (1991).
    Ed. V. Bhatkar
  • K.B.Ghose And Sourav Pal, Multiple perturbation approach: Bounds to various order response, Chem.Phys.Lett., 187, 637 - 641 (1991).
  • 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).
  • Sourav Pal, Coupled-cluster response approach: An improved variational strategy, Phys.Rev.A., 42, 4385 - 4387 (1990).
  • H.D.Meyer And Sourav Pal, A band-Lanczos method for computing matrix elements of a resolvent, J.Chem.Phys., 91, 6195 - 6204 (1989).
  • Sourav Pal, M.Rittby And R.J Bartlett , Multi reference coupled cluster methods for ionization potentials with partial inclusion of triple excitations, Chem.Phys.Lett., 160, 212 - 218 (1989).
  • 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 (1989).
    Ed.D.Mukherjee
  • 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).
  • D. Mukherjee And Sourav Pal , Use of Cluster expansion methods in the open shell correlation problem, Advances in Quantum Chemistry., 20, 291 - 373 (1989).
  • Sourav Pal, Linearized bi variational coupled cluster approach: General scheme for the derivation of static properties, Phys.Rev.A., 39, 2712 - 2714 (1989).
  • Sourav Pal, Multireference coupled cluster response approach for the calculation of static properties, Phys.Rev.A., 39, 39 - 42 (1989).
  • 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).
  • 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).
  • K.B.Ghose And Sourav Pal , Bivariational coupled-cluster method: Equation for first order property, Phys.Rev.A., 36, 1539 - 1542 (1987).
  • 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).
  • Sourav Pal, Bivariational coupled cluster approach for study of static properties, Phys.Rev.A., 34, 2682 - 2686 (1986).
  • Sourav Pal, Analysis of coupled-cluster methods for first order static properties, Phys.Rev.A., 33, 2240 - 2244 (1986).
  • Sourav Pal, Study of approximate coupled-cluster methods for first order static properties, Theor.Chim.Acta., 68, 379 - 388 (1985).
  • 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).
  • M.D.Prasad, Sourav Pal And D.Mukherjee, Some aspects of self-consistent propagator theories, Phys.Rev.A., 31, 1287 - 1298 (1985).
  • 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).
  • Sourav Pal, Use of a unitary wave function in the calculation of static electron properties, Theor.Chim.Acta., 66, 207 - 215 (1984).
  • Sourav Pal, A variational method to calculate static electronic properties, Theor.Chim.Acta., 66, 151 - 159 (1984).
  • 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).
  • 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).
  • 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).
  • 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).