Theoretical Chemistry Group

List of Publications

Complete List of Research Publications


1999

Clar's Aromatic Sextet Theory Revisited via Molecular Electrostatic Potential Topography, C. H. Suresh and S. R. Gadre ; J. Org. Chem. 64(7); 2505-2512 (1999).

Molecular electrostatics for exploring complexes of carbonyl compounds with hydrogen flluoride S. R. Gadre and P. K. Bhadane J. Phys. Chem. A103, 3512 (1999)

Ab Initio Structure and Vibrational Frequencies of (CF3SO2)-2NLi+ Ion Pairs S. P. Gejji, C. H. Suresh, K. Babu, and S. R. Gadre ; J. Phys. Chem. A; 103(37); 7474-7480 (1999).

Electrostatics in Chemistry 1. Basic Principles S. R. Gadre and P. K. Bhadane Resonance 4(2), 11 (1999)

Electrostatics in Chemistry 2. Electrostatic potential for atoms, ions and molecules S. R. Gadre and P. K. Bhadane Resonance 4(5), 40 (1999)

Electrostatics in Chemistry 3. Molecular electrostatic potential: Visualization and Topography S. R. Gadre and P. K. Bhadane Resonance 4(2), 11 (1999)

Electrostatics in Chemistry 4. Electrostatic model for weak molecular complexation S. R. Gadre and K. Babu  Resonance 4(12), (1999)


2000

Electrostatics for Exploring Hydration Patterns of Molecules : 2. Formamide S. R. Gadre and A. 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 S. R. Gadre Organometallics 19(16); 3008-3015 (2000).Click to Download the Abstract

Electrostatics for Exploring Hydration Patterns of Molecules. 3. Uracil, S. R. Gadre, K. Babu and A. 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, S. 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 , S. R. Gadre, Rajendra N. Shirsat, Universityies Press Ltd. Hyderabad (INDIA) ; 2000.  Click for Details

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Topography of Atomic and Molecular Scalar Fields , S. 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 A. C. Limaye and S. R. Gadre Curr. Sci. (India) 80, 1296 (2001) Click to Download the Paper

Polarization-corrected molecular electrostatic potential for the cation binding problem S. R. Gadre and S. S. Pingale Chem. Phys. Lett. 340, 604 (2001)

Theoretical investigation on structure, electrostatic potentials and vibrational frequencies of diglyme and Li+(diglyme) conformers S. P. Gejji, S. 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 S. R. Gadre J. Org. Chem. 66, 6883 (2001)

Structure and Stability of Water Clusters (H2O)n, n= 8- 20: An Ab Initio Investigation S. Maheshwary, N. Patel, N. Sathyamurthy, A. D. Kulkarni and S. 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, A. D. Kulkarni and S. 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, A. D. Kulkarni and S. R. Gadre J. Mol. Str. 613 , 209 (2002).

Exciplex emission from the dimmer of naphthalene and 2-cyanonaphthalene in a supersonic jet. A. Das, K. K. Mahato, T. Chakravorty, 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 .-face selectivity for electrostatic and orbital effects G. Mehta, S. R. Singh, P. Balanarayan and S. R. Gadre Org. Lett. 4 , 2297 (2002).


2003

Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach K. Babu, S. R. Gadre J. Comput. Chem. 24 , 484(2003)

Information theoretical approaches to quantum chemistry S. R. Gadre Reviews of Modern Quantum Chemistry : A Celebration of the Contributions of Robert G. Parr, Vol. 1, p. 108- 147, Ed. K. D. Sen, World Scientific, Singapore (2003) ,

Topography of molecular scalar fields. I. Algorithm and Poincare-Hopf relation P. Balanarayan S. R. Gadre J. Chem. Phys. 119 , 5037(2003)


2004

Electrostatics-guided Ab initio studies on weakly bonded complexes of substituted naphthalenes S. R. Gadre M. M. Deshmukh T. Chakraborty Chem. Phys. Lett. 384 , 350 (2004).

Exploring hydration patterns of aldehydes and amides : Ab initio Investigations A. D. Kulkarni, K. Babu, S. R. Gadre, L. J. Bartolotti J. Phys. Chem. A. 108 , 2492 (2004).

Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals K. Babu V. Ganesh S. R. Gadre N. E. Ghermani Theor. Chem. Acc. 111 , 255 (2004).

Many body interaction analysis: Algorithm development and applications to large molecular clusters A. D. Kulkarni V. Ganesh S. R. Gadre J. Chem. Phys. 121 , 5043 (2004)

Structure, reactivity and aromaticity of acenes and their BN analogs : A density functional and electrostatic investigation A. K. Phukan R. P. Kalagi S. R. Gadre E. D. Jemmis Inorg. Chem. 43 , 5824 (2004)

Molecular interpretation of water structuring and destructuring effect : Hydration of alkanediols M. M. Deshmukh N. V. Sastry S. R. Gadre J. Chem. Phys. 121 , 12402 (2004)

Quantum chemical investigations on explicit molecular hydration S. R. Gadre M. M. Deshmukh R. P. Kalagi Thematic Professor P. T. Narasimhan festschrift Issue : Proceedings of Indian National Science Academy 70A , 709 (2004)


2005

Is there a hydrogen bond radius? Evidence from microwave spectroscopy, neutron scattering and x-ray diffraction results. B. Lakshmi A. G. Samuelson K. V. Jovan Jose S. R. Gadre E. Arunan New J. Chem. 2 , 371 (2005)

Topography of molecular scalar fields. II. An appraisal of the hierarchy principle for electron momentum densities P. Balanarayan S. R. Gadre J. Chem. Phys. 122 , 164108 (2005).

Molecular tailoring approach for ab initio treatment of large molecules S. R. Gadre K. Babu V. Ganesh "Recent Trends in Practice and Theory of Information Technology: Proceedings of NRB Seminar", Editor S. N. Maheshwari, Viva Books, , 298 (2005).

Adsorption of water on sodium chloride surfaces: Electrostatics-guided ab initio studies A. Pramanik R. P. Kalagi V. J. Barge S. R. Gadre Theor. Chem. Accts. 114 , 129 (2005).

Why Are Carborane Acids so Acidic? An Electrostatic Interpretation of Bronsted Acid Strengths P. Balanarayan S. R. Gadre Inorg. Chem. 44 , 9613 (2005).


2006

Molecular tailoring approach : Towards PC-based ab initio treatment of large molecules S. R. Gadre V. Ganesh J. Theor. Comp. Chem. (In press) ,


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July 21, 2006