Theoretical Chemistry Group
List of Publications
Complete List of Research Publications
1998
Electrostatic investigation of metal cation binding to DNA bases and base pairs Savita S. Pundlik, Ajay C. Limaye and Alistair R. Rendel Chem. Commun, 573, (1998)
Novel electrostatic approach to substituent constants: doubly sbstituted benzenes Shridhar R. Gadre and C. Suresh J. Amer. Chem. Soc. 120, 7049, (1998)
Theoretical studieson the structures of M+BF+4 ion pairs (M= Li, NH4 ): the role of electrostatics and electron correlation C. H. Suresh, Shridhar R. Gadre and Shridhar P. Gejji Theor. Chem. Acc. 99, 151 (1998)
Polarization corrected electrostatics potential for probing cation binding patterns of molecules1 1. Saturated hydrocarbons Shridhar R. Gadre and Subhash S. Pingale J. Amer. Chem. Soc. 120, 7056, (1998)
Complexes of ammonia with cyclopropane: electrostatic guidelines for ab initio treatment Shridhar R. Gadre and Pravin K. Bhadane. Theor. Chem Acc. 100, 300, (1998)
Co-operative electrostatics for understanding crown ether hydration patterns Shridhar R. Gadre and Subhash S. Pingale Curr. Sci. (India) 75, 1162 (1998)
Electrostatic Insights into the Molecular Hydration Process: A Case Study of Crown Ethers Shridhar R. Gadre Subhash S. Pingale and Libero J. Bartolotti ; J. Phys. Chem A; 102(49); 9987-9992 (1998).
1999
Clar's Aromatic Sextet Theory Revisited via Molecular Electrostatic Potential Topography, C. H. Suresh and Shridhar R. Gadre ; J. Org. Chem. 64(7); 2505-2512 (1999).
Molecular electrostatics for exploring complexes of carbonyl compounds with hydrogen flluoride Shridhar R. Gadre and Pravin K. Bhadane J. Phys. Chem. A103, 3512 (1999)
Ab Initio Structure and Vibrational Frequencies of (CF3SO2)-2NLi+ Ion Pairs Shridhar P. Gejji, C. H. Suresh, K. Babu, and Shridhar R. Gadre ; J. Phys. Chem. A; 103(37); 7474-7480 (1999).
Electrostatics in Chemistry 1. Basic Principles Shridhar R. Gadre and Pravin K. Bhadane Resonance 4(2), 11 (1999)
Electrostatics in Chemistry 2. Electrostatic potential for atoms, ions and molecules Shridhar R. Gadre and Pravin K. Bhadane Resonance 4(5), 40 (1999)
Electrostatics in Chemistry 3. Molecular electrostatic potential: Visualization and Topography Shridhar R. Gadre and Pravin K. Bhadane Resonance 4(2), 11 (1999)
Electrostatics in Chemistry 4. Electrostatic model for weak molecular complexation Shridhar R. Gadre and K. Babu Resonance 4(12), (1999)
2000
Electrostatics for Exploring Hydration Patterns of Molecules : 2. Formamide Shridhar R. Gadre and Anant D. Kulkarni Ind. J. Chem A 39, 50, (2000)
Molecular Electrostatic Potential and Electron Density Topography: Structure and Reactivity of (substituted arene)Cr(CO)3 Complexes, C. H. Suresh, Nobuaki Koga, and Shridhar R. Gadre Organometallics 19(16); 3008-3015 (2000).Click to Download the Abstract
Electrostatics for Exploring Hydration Patterns of Molecules. 3. Uracil, Shridhar R. Gadre, K. Babu and Alistair P. Rendell ; J. Phys. Chem. A; 104(39); 8976-8982 (2000). Click to Download the Abstract
Does a Stacked DNA Base Pair Hydrate Better than a Hydrogen-Bonded One?: An ab Initio Study, D. Sivanesan, K. Babu, Shridhar R. Gadre, V. Subramanian, and T. Ramasami ; The Journal of Physical Chemistry A; 104(46); 10887-10894 (2000). Click to Download the Abstract
Electrostatics of Atoms and Molecules , Shridhar R. Gadre, Rajendra N. Shirsat, Universityies Press Ltd. Hyderabad (INDIA) ; 2000. Click for Details
If interested in purchasing this book, send a mail to Prof. Shridhar R. Gadre
Topography of Atomic and Molecular Scalar Fields , Shridhar R. Gadre; A Review Article in Computational Chemistry: Reviews of Current Trends Vol. 4 Ed. J. Lesczynski, World Scientific (2000).
2001
Univis-2000:An indigenously developed compensive visualization package Ajay C. Limaye and Shridhar R. Gadre Curr. Sci. (India) 80, 1296 (2001) Click to Download the Paper
Polarization-corrected molecular electrostatic potential for the cation binding problem Shridhar R. Gadre and Subhash S. Pingale Chem. Phys. Lett. 340, 604 (2001)
Theoretical investigation on structure, electrostatic potentials and vibrational frequencies of diglyme and Li+(diglyme) conformers Shridhar P. Gejji, Shridhar R. Gadre and Vishal J. Barge Chem. Phys. Lett. 344, 527 (2001)
Revisiting Markovnikov addition to alkenes via molecular electrostatic potential C. H. Suresh, N. Koga and Shridhar R. Gadre J. Org. Chem. 66, 6883 (2001)
Structure and Stability of Water Clusters (H2O)n, n= 8- 20: An Ab Initio Investigation Shruti Maheshwary, Nitin Patel and Narayanasami Sathyamurthy, Anant D. Kulkarni and Shridhar R. Gadre J. Phys. Chem. A 105, 10525 (2001). Click for more details
2002
H-pi Complexes of Acetylene-Ethylene: A Matrix Isolation and Computational Study V. Sundarrajan, K. S. Viswanathan and K. Sankaran, Anant D. Kulkarni and Shridhar R. Gadre J. Phys. Chem. A 106, 1504 (2002).
Exciplex emission from the mixed dimer of naphthalene and 2-cyanonaphthalene in supersonic jet T. Chakravorty, A. Das, S. R. Gadre and N. A. Gokhale Phys. Chem. Chem. Phys 4, 2162 (2002).
Electrophilic Additions to a 2-Methylenebicyclo[2.1.1]hexane System: Probing pi-Face Selectivity for Electrostatic and Orbital Effects G. Mehta, S. R.Singh, P. Balanarayan and S. R. Gadre Org. Lett. 4,2297 (2002).
H-pi Complexes of Acetylene-Benzene: A Matrix Isolation and Computational Study V. Sundarrajan, K. S. Viswanathan, Anant D. Kulkarni and Shridhar R. Gadre J. Mol. Str. 613, 209 (2002).
2003
Ab initio Quality One-electron Properties of Large Molecules: Development and Testing of Molecular Tailoring Approach K. Babu and Shridhar R. Gadre J. Comput. Chem. 24, 484, (2003).
February 27, 2003