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Quantum Chemical Investigations on Molecular Clusters Shridhar R. Gadre, Sachin D. Yeole, and Nityananda Sahu Chem.Rev., Article ASAP DOI: 10.1021/cr4006632 (2014)

Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations Nityananda Sahu,Shridhar R. Gadre,Avijit Rakshit,Pradipta Bandyopadhyay,Evangelos Miliordos, and Sotiris S. Xantheas J. Chem. Phys. 141 164304 (2014)

Electrostatics and tailoring for aggregation of small linear molecules: An ab initio study Gurmeet Singh and Shridhar R Gadre Indian J. Chem., Sect A (Special Issue) 53A 1019 (2014)

Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters Nityananda Sahu and Shridhar R. Gadre Acc. Chem. Res. 47 2739 (2014)

Lone pairs: An Electrostatic Viewpoint A. Kumar, S. R. Gadre, N. Mohan and C. H. Suresh J. Phys. Chem. A 118 526 (2014)


Exploring structures and energetic of large OCS clusters by correlated methods N. Sahu, G. Singh and S. R. Gadre J. Phys. Chem. A 42 117 (2013)

Molecular electrostatics for probing lone pair..pi interactions N. Mohan, C. H. Suresh, A. Kumar and S. R. Gadre Phys. Chem. Chem. Phys. 15 18401 (2013)

Stabilization of Si(0) and Ge(0) Compounds by Different Silylenes and Germylenes: A Density Functional and Molecular Electrostatic Study Satyajit Sarmah, Ankur Kanti Guha, Ashwini K. Phukan, Anmol Kumar and Shridhar R. Gadre Dalton Trans. 42 13200 (2013)

High-Level Ab Initio Investigations on Structures and Energetics of N2O Clusters Sachin D. Yeole, Nityananda Sahu and Shridhar R. Gadre J. Phys. Chem. A 117 8591 (2013)

Appraisal of Molecular Tailoring Approach for Large Clusters Nityananda Sahu, Sachin D. Yeole and Shridhar R. Gadre J. Chem. Phys. 138, 104101 (2013)


Rapid Topography Mapping of Scalar Fields: Large Molecular Clusters Sachin D. Yeole, Rafael Lopez and Shridhar R. Gadre J. Chem. Phys. 137 , 074116 (2012)

Facilitating Minima Search for Large Water Clusters at MP2 Level via Molecular Tailoring J. P. Furtado, A. P. Rahalkar, S. Shanker, P. Bandyopadhyay and Shridhar R. Gadre J. Phys. Lett. 3, 2253 (2012)

Studies toward Oxyacetamide-Linked RNA Analogues: Synthesis and Conformation of Modified Dinucleoside Amit M. Jabgunde, Sachin D. Yeole, Shrihari P. Sanap, Shridhar R. Gadre and Dilip D. Dhavale SYNTHESIS 44, 2277 (2012)

Hydrogen bond energies and cooperativity in substituted calix[n]arenes (n=4, 5) Jayshree K. Khedkar, Milind M. Deshmukh, Shridhar R. Gadre and Shridhar P. Gejji J. Phys. Chem. A 116, 3739 (2012)

Structures, Energetics and Vibrational Spectra of CO2 Clusters through Molecular Tailoring and Cluster Building Algorithm S. D. Yeole, N. Sahu and S. R. Gadre Phys. Chem. Chem. Phys. 14, 7718 (2012)

Tailoring Approach for obtaining Molecular Orbitals for Large Systems, A. P. Rahalkar and S. R. Gadre J. Chem. Sci. 124, 149 (2012)

Acetylene Aggregates via Cluster Building Algorithm and Molecular Tailoring Approach, A. P. Rahalkar, S. D. Yeole and S. R. Gadre Theor. Chem. Acct. 131, 1095 (2012)


Gold Standard" Coupled Cluster Study of Acetylene Pentamers and Hexamers via Molecular Tailoring Approach A. P. Rahalkar, B. K. Mishra, V. Ramanathan and S. R. Gadre Theor. Chem. Acct. 130, 491 (2011)

Topography of Scalar Fields: Molecular Clusters and pi-Conjugated Systems Sachin D. Yeole and S. R. Gadre J. Phys. Chem. A 115, 12769 (2011)

Intramolecular Hydrogen Bond Energy and Cooperative Interactions in alpha-, Beta-, and Gamma-Cyclodextrin Conformers, M. M. Deshmukh, L. J. Bartolotti and S. R. Gadre J. Comput. Chem.32, 2996 (2011)

Molecular Tailoring: an Art of the Possible for Ab Initio Treatment of Large Molecules and Molecular Clusters, A. P. Rahalkar, S. D. Yeole, V. Ganesh, S. R. Gadre Linear-Scaling Techniques in Comput. Chem. Phys. Ed. R. Zalensny, M. G. Papadopolous, P.G. Mezey, J. Leszczynski 13 (2011)

Molecular Cluster Building Algorithm : Electrostatic Guidelines and Molecular Tailoring Approach Sachin D. Yeole and S. R. Gadre J. Chem. Phys. 134, 084111 (2011)


Appraisal of through-bond and through-space substituent effects via molecular electrostatic potential topography, F. B. Sayyed, C. H. Suresh and Shridhar R. Gadre J. Phys. Chem. A 114, 12330 (2010)

Ab Initio Investigation of Benzene Clusters: Molecular Tailoring Approach, A. Subha Mahadevi, Anuja P. Rahalkar, Shridhar R. Gadre and G. Narahari Sastry J. Chem. Phys. 133, 164308 (2010)

A Density Functional Investigation on the Structures, Energetics, and Properties of Sodium Clusters through Electrostatic Guidelines and Molecular Tailoring K. V. Jovan Jose, S. S. Khire, S. R. Gadre Aromaticity and Metal Clusters Ed. P. Chattaraj, Taylor & Francis / CRC Press (2010)

Molecular tailoring approach in conjunction with MP2 and RI-MP2 codes : A comparison with fragment molecular method. A. P. Rahalkar, M. Katouda, S. R. Gadre, S. Nagase J. Comput. Chem. 31, 2405 (2010)

Molecular tailoring approach for exploring structures, energetics and properties of clusters S. R. Gadre, K. V. Jovan Jose, A. P. Rahalkar J. Chem. Sci. 122, 47 (2010)

On the applicability of fragmentation methods to conjugated Pi systems within Density Functional Framework S.D. Yeole and S.R. Gadre J. Chem. Phys. 132, 094102 (2010)