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2014
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)
2013
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)
2012
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)
2011
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)
2010
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)
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