Probing Lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: A periodic density functional study by Kulkarni, Bhakti S., Krishnamurty, Sailaja, Pal, Sourav

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Vibrational multi-reference coupled cluster theory in bosonic representation by Banik, Subrata, Pal, Sourav, Prasad, M Durga

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Computational strategies for understanding the nature of interaction in dioxin imprinted nanoporous trappers by Khan, Muntazir S., Pal, Sourav, Krupadam, Reddithota J.

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Finite Temperature Behavior of Gas Phase Neutral Au n (3 ≤ n ≤ 10) Clusters: A First Principles Investigation by De, Himadri Sekhar, Krishnamurty, Sailaja, Mishra, Deepti, Pal, Sourav

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Influence of carbon and phosphorus doping on electronic properties of ZnO by Sharma, Vidhika, Prasad, Mohit, Jadkar, Sandesh, Pal, Sourav

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Hydrogen bonding and non-covalent interaction assisted nickel(0) catalysed reversible alkenyl functional group swapping: a computational study by Jain, Pooja, Shukla, Rahul K, Pal, Sourav, Avasare, Vidya

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Complex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO₂⁻ anion by Ghosh, Aryya, Vaval, Nayana, Pal, Sourav, Bartlett, Rodney J

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Activity-guided development of potent and selective toll-like receptor 9 antagonists by Paul, Barnali, Rahaman, Oindrila, Roy, Swarnali, Pal, Sourav, Satish, Sohal, Mukherjee, Ayan, Ghosh, Amrit R., Raychaudhuri, Deblina, Bhattacharya, Roopkatha, Goon, Sunny, Ganguly, Dipyaman, Talukdar, Arindam

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Electronic transition dipole moment: A semi-biorthogonal approach within valence universal coupled cluster framework by Bhattacharya, Debarati, Vaval, Nayana, Pal, Sourav

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Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: Convergence studies by Banik, Subrata, Pal, Sourav, Prasad, M. Durga

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Density Functional Investigation of Relativistic Effects on the Structure and Reactivity of Tetrahedral Gold Clusters by De, Himadri Sekhar, Krishnamurty, Sailaja, Pal, Sourav

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Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states by Pathak, Himadri, Sasmal, Sudip, Talukdar, Kaushik, Nayak, Malaya K., Vaval, Nayana, Pal, Sourav

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Partitioned EOMEA-MBPT(2): An Efficient N 5 Scaling Method for Calculation of Electron Affinities by Dutta, Achintya Kumar, Gupta, Jitendra, Pathak, Himadri, Vaval, Nayana, Pal, Sourav

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Electron-nucleus scalar-pseudoscalar interaction in PbF: Z-vector study in the relativistic coupled-cluster framework by Sasmal, Sudip, Talukdar, Kaushik, Nayak, Malaya K., Vaval, Nayana, Pal, Sourav

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Relativistic spectroscopy of plasma-embedded Li-like systems with screening effects in two-body Debye potentials by Das, Madhulita, Sahoo, B K, Pal, Sourav

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Influence of Charge and Ligand on the Finite Temperature Behavior of Gold Clusters: A BOMD Study on Au 6 Cluster by Manzoor, Dar, Pal, Sourav, Krishnamurty, Sailaja

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Design and development of benzoxazole derivatives with toll-like receptor 9 antagonism by Roy, Swarnali, Mukherjee, Ayan, Paul, Barnali, Rahaman, Oindrila, Roy, Shounak, Maithri, Gundaram, Ramya, Bandaru, Pal, Sourav, Ganguly, Dipyaman, Talukdar, Arindam

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Electric field response of molecular reactivity descriptors: a case study by Kar, Rahul, Pal, Sourav

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Understanding the Site Selectivity in Small-Sized Neutral and Charged Al n (4 ≤ n ≤ 7) Clusters Using Density Functional Theory Based Reactivity Descriptors: A Validation Study on... by Das, Susanta, Pal, Sourav, Krishnamurty, Sailaja

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Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation by Ghatak, Kamalika, Sengupta, Turbasu, Krishnamurty, Sailaja, Pal, Sourav

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