Theoretical Chemistry Group Research Publications

Complete List of Research Publications including those published before 1998


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).

Information theoretical approaches to quantum chemistry Shridhar 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 and 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 and T. Chakraborty Chem. Phys. Lett. 384, 350 (2004).

Exploring hydration patterns of aldehydes and amides : Ab initio investigations A. D. Kulkarni, K. Babu and S. R. Gadre 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 and 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 and E. D. Jemmis Inorg. Chem. 43, 5824 (2004).

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

Molecular Interpretation of Water Structuring and Destructuring effects: Hydration of Alkanediols M. M. Deshmukh, N. V. Sastry and S. R. Gadre J. Chem. Phys. 121, 12402 (2004).


2005

Adsorption of water on sodium chloride surfaces: Electrostatics - guided ab initio studies Amitava Pramanik, Rashmi P. Kalagi, Vishal J. Barge and Shridhar R. Gadre Theor. Chem. Acc. 114, 129 (2005).

Topography of molecular scalar fields. II. An appraisal of the hierarchy principle for electron momentum densities. P. Balanarayan and S. R. Gadre J. Chem. Phys. 122, 164108 (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 and E. Arunan New J. Chem. 2, 371 (2005).

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

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


2006

Molecular Electrostatic Potential (MESP) studies on the anti-hyperglycemic agents - 2,5-dihydroxyquinones D. S. Patel, P. Daga, P. V. Bharatam, R. K. Dongare and S. R. Gadre Indian J. Chem. Sec. A 45, 13 (2006)

Atoms in Molecules in momentum space: A Hirshfeld partitioning of electron momentum densities P. Balanarayan and S. R. Gadre J. Chem. Phys. 124, 204113 (2006).

Molecular tailoring approach : Towards PC-based ab initio treatment of large molecules S. R. Gadre. and V. Ganesh J. Theor. Comp. Chem. 5 835 (2006)

Can Ring strain be Realized in Momentum Space? P. Balanarayan and S. R. Gadre J. Amer. Chem. Soc. 126 10702 (2006)

Molecular Tailoring Approach for geometry optimization of large Molecules:Energy Evaluation and Parallezation strategies V. Ganesh, R. K. Dongare, P. Balanarayan and S. R. Gadre J. Chem. Phys. 125, 104109 (2006).

Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach M. M. Deshmukh, S. R. Gadre and L. J. Bartolotti J. Phys. Chem. A 110 12519 (2006)


2007

Electrostatic potential minimum of the aromatic ring as a measure of substituent constant C. H. Suresh and S. R. Gadre J. Phys. Chem. A 111 710 (2007)

Electrostatic potential topography for exploring electronic reorganizations in 1,3 dipolar cycloadditions. P. Balanarayan, R. Kavathekar and S. R. Gadre J. Phys. Chem. A 111 2733 (2007)

Intramolecular hydrogen bond Energy In Polyhydroxy Systems: A critical comparison between molecular Tailoring and Isodesmic reaction Approaches M. M. Deshmukh, C. H. Suresh and S. R. Gadre J. Phys. Chem. A 111 6472 (2007)

Ab initio treatment of Large Molecules : Cut-and-Stitch the Tailor’s Way S. R. Gadre, A. P. Rahalkar, V. Ganesh Indian Assoc. Nucl. Chem. Alli. Sci. V 267 (2007)

Effect of matrix on IR frequencies of acetylene and acetylene-methanol complex: Infrared matrix isolation and ab initio study. K. V. Jovan Jose, S. R. Gadre, K. Sundararajan, K. S. Viswanathan J. Chem. Phys. 127 104501 (2007)


2008

WebProp: Web Interface for Ab Initio calculation of molecular one-electron properties. V. Ganesh, R. Kavathekar, A. P. Rahalkar and S. R. Gadre J. Comp. Chem. 29 488 (2008)

An ab initio investigation on CO2…n and CO2Ar...m clusters: Geometries and IR spectra. Jovan Jose and S. R. Gadre J. Chem. Phys. 128 124310 (2008)

Quantum chemical and electrostatic studies of anionic water clusters, (H2O)n A. D. Kulkarni, S. R. Gadre, S. Nagase J. Mol. Str. (Theochem) 851 213 (2008)

Molecular electrostatic potentials of divalent carbon(0) compounds. M. M. Deshmukh, S. R. Gadre, R. Tonner, G. Frenking Phys. Chem. Chem. Phys. 10 2298 (2008)

Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach M. Elango, V. Subramanian, A. P. Rahalkar, S. R. Gadre, N. Sathyamurthy J. Phys. Chem A 33, 112 (2008)

Cation-¿ interaction: to stack or to spread B. K. Mishra, V. K. Bajpai, V. Ramanathan, S. R. Gadre, N. Sathyamurthy Mol. Phys. 106, 1557 (2008)

Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li)n clusters K. V. Jovan Jose, S. R. Gadre J. Chem. Phys. 129,164314 (2008)

An appraisal of Poincare-Hopf relation and application to topography of molecular electrostatic potentials. D. Roy, P. Balanarayan, S.R.Gadre J. Chem. Phys. 129,174103 (2008)

Use of molecular electrostatic potential for quantitative assessment of inductive effect C. H. Suresh,P. Alexander,K. P. Vijayalaxmi,P. K. Sajith,S. R. Gadre Phys. Chem. Chem. Phys.10, 6492 (2008)

Enabling ab initio hessian and frequency calculations of large molecules A. P. Rahalkar, V. Ganesh,S. R. Gadre J. Chem. Phys. 129,234101 (2008)


2009

Atoms and molecules : A momentum space perspective P. Balanarayan,S. R. Gadre Chemical Reactivity Theory: A Density Functional View, Ed. P.K.Chattaraj, CRC Press pp. 55-70 (2009)

WebMTA: A Web-Interface for ab initio geometry optimization of large molecules using molecular tailoring approach R. K. Kavathekar, S. Khire, V. Ganesh, A. P. Rahalkar, S. R. Gadre J. Comp. Chem. 30, 1167 (2009)

Significant progress in predicting the crystal structures of small organic molecules ¿ a report on the fourth blind test G. M. Day, T. G. Cooper, A. J. Cruz-Cabeza, K. E. Hejczyk, H. L. Ammon, S. X. M. Boerrigter, J. S. Tan, R. G. Della Valle, E. Venuti, J. Jose, S. R. Gadre, etal. Acta Cryst. B65, 107 (2009)

Ab initio study on (CO2)n clusters via electrostatics- and molecular tailoring- based algorithm K. V. Jovan Jose,S. R. Gadre ntern. J. Quantum Chem. 109, 2238 (2009)

Estimation of N-H..O=C intramolecular hydrogen bond energy in polypeptides M. M. Deshmukh,S. R. Gadre J. Phys. Chem. A 113,7927 (2009)

Signatures of molecular recognition from the topography of electrostatic potential D. K. Roy,P. Balanarayan,S. R. Gadre J. Chem. Sci. 121, 815 (2009)

Stepwise hydration of protonated carbonic acid: A theoretical study M. Prakash, V. Subramanian, S. R. Gadre J. Phys. Chem. A 113,1260 (2009)


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