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Number of items: 181.

Deshmukh, Milind M. ; Bartolotti, Libero J. ; Gadre, Shridhar R. (2011) Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers Journal of Computational Chemistry, 32 (14). pp. 2996-3004. ISSN 0192-8651

Rahalkar, Anuja P. ; Mishra, Brijesh K. ; Ramanathan, V. ; Gadre, Shridhar R. (2011) "Gold standard" coupled-cluster study of acetylene pentamers and hexamers via Molecular Tailoring Approach Theoretical Chemistry Accounts: Theory, Computation, and Modeling / Theoretica Chimica Acta, 130 (2-3). pp. 491-500. ISSN 1432-881X

Yeole, Sachin D. ; Gadre, Shridhar R. (2011) Molecular cluster building algorithm: electrostatic guidelines and Molecular Tailoring Approach The Journal of Chemical Physics, 134 (8). 084111_1-084111_9. ISSN 0021-9606

Yeole, Sachin D. ; Gadre, Shridhar R. (2011) Topography of scalar fields: molecular clusters and π-conjugated systems The Journal of Physical Chemistry A, 115 (45). pp. 12769-12779. ISSN 1089-5639

Rahalkar, Anuja P. ; Katouda, Michio ; Gadre, Shridhar R. ; Nagase, Shigeru (2010) Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: a comparison with fragment molecular orbital method Journal of Computational Chemistry, 31 (13). pp. 2405-2418. ISSN 0192-8651

Gadre, Shridhar R. ; Jovan Jose, K. V. ; Rahalkar, Anuja P. (2010) Molecular tailoring approach for exploring structures, energetics and properties of clusters Journal of Chemical Sciences, 122 (1). pp. 47-56. ISSN 0253-4134

Subha Mahadevi, A. ; Rahalkar, Anuja P. ; Gadre, Shridhar R. ; Narahari Sastry, G. (2010) Ab initio investigation of benzene clusters: Molecular Tailoring Approach The Journal of Chemical Physics, 133 (16). 164308_1-164308_12. ISSN 0021-9606

Sayyed, Fareed Bhasha ; Suresh, Cherumuttathu H. ; Gadre, Shridhar R. (2010) Appraisal of through-bond and through-space substituent effects via molecular electrostatic potential topography The Journal of Physical Chemistry A, 114 (46). pp. 12330-12333. ISSN 1089-5639

Yeole, Sachin D. ; Gadre, Shridhar R. (2010) On the applicability of fragmentation methods to conjugated π systems within density functional framework The Journal of Chemical Physics, 132 (9). 094102_1-094102_8. ISSN 0021-9606

Roy, Dhimoy K. ; Balanarayan, P. ; Gadre, Shridhar R. (2009) Signatures of molecular recognition from the topography of electrostatic potential Journal of Chemical Sciences, 121 (5). pp. 815-821. ISSN 0253-4134

Kavathekar, Ritwik ; Khire, Subodh ; Ganesh, V. ; Rahalkar, Anuja P. ; Gadre, Shridhar R. (2009) WebMTA: a web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach Journal of Computational Chemistry, 30 (7). pp. 1167-1173. ISSN 0192-8651

Day, G. M. ; Cooper, T. G. ; Cruz-Cabeza, A. J. ; Hejczyk, K. E. ; Ammon, H. L. ; Boerrigter, S. X. M. ; Tan, J. S. ; Della Valle, R. G. ; Venuti, E. ; Jose, J. ; Gadre, Shridhar R. ; Desiraju, Gautam R. ; Thakur, T. S. ; van Eijck, B. P. ; Facelli, J. C. ; Bazterra, V. E. ; Ferraro, M. B. ; Hofmann, D. W. M. ; Neumann, M. A. ; Leusen, F. J. J. ; Kendrick, J. ; Price, S. L. ; Misquitta, A. J. ; Karamertzanis, P. G. ; Welch, G. W. A. ; Scheraga, H. A. ; Arnautova, Y. A. ; Schmidt, M. U. ; van de Streek, J. ; Wolf, A. K. ; Schweizer, B. (2009) Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test Acta Crystallogr B, 65 (2). pp. 107-125. ISSN 0108-7681

Jovan Jose, K. V. ; Gadre, Shridhar R. (2009) Ab initio study on (CO2)n clusters via electrostatics- and molecular tailoring-based algorithm International Journal of Quantum Chemistry, 109 (10). pp. 2238-2247. ISSN 0020-7608

Deshmukh, Milind M. ; Gadre, Shridhar R. (2009) Estimation of N-H···O-C intramolecular hydrogen bond energy in polypeptides Journal of Physical Chemistry A, 113 (27). pp. 7927-7932. ISSN 1089-5639

Prakash, M. ; Subramanian, V. ; Gadre, Shridhar R. (2009) Stepwise hydration of protonated carbonic acid: a theoretical study Journal of Physical Chemistry A, 113 (44). pp. 12260-12275. ISSN 1089-5639

Mishra, Brijesh Kumar ; Bajpai, Vivek Kumar ; Ramanathan, V. ; Gadre, Shridhar R. ; Sathyamurthy, N. (2008) Cation-π interaction: to stack or to spread Molecular Physics, 106 (12-13). pp. 1557-1566. ISSN 0026-8976

Kulkarni, Anant D. ; Gadre, Shridhar R. ; Nagase, Shigeru (2008) Quantum chemical and electrostatic studies of anionic water clusters, (H2O)n- Journal of Molecular Structure: Theochem, 851 (1-3). pp. 213-219. ISSN 0166-1280

Jayapal, Prabha ; Sundararajan, Mahesh ; Rajaraman, Gopalan ; Venuvanalingam, Ponnambalam ; Kalagi, Rashmi ; Gadre, Shridhar R. (2008) Is corannulene a better diene or dienophile? A DFT analysis Journal of Physical Organic Chemistry, 21 (2). pp. 146-154. ISSN 0894-3230

Ganesh, V. ; Kavathekar, Ritwik ; Rahalkar, Anuja ; Gadre, Shridhar R. (2008) WebProp: web interface for ab initio calculation of molecular one-electron properties Journal of Computational Chemistry, 29 (3). pp. 488-495. ISSN 0192-8651

Jose, K. V. Jovan ; Gadre, Shridhar R. (2008) Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li)n clusters The Journal of Chemical Physics, 129 (16). 164314_1-164314_10. ISSN 0021-9606

Rahalkar, Anuja P. ; Ganesh, V. ; Gadre, Shridhar R. (2008) Enabling ab initio Hessian and frequency calculations of large molecules The Journal of Chemical Physics, 129 (23). pp. 234101-234107. ISSN 0021-9606

Deshmukh, Milind M. ; Gadre, Shridhar R. ; Tonner, Ralf ; Frenking, Gernot (2008) Molecular electrostatic potentials of divalent carbon (0) compounds PCCP: Physical Chemistry Chemical Physics, 10 (17). pp. 2298-2301. ISSN 1463-9076

Elango, M. ; Subramanian, V. ; Rahalkar, Anuja P. ; Gadre, Shridhar R. ; Sathyamurthy, N. (2008) Structure, energetics, and reactivity of boric acid nanotubes: a molecular tailoring approach Journal of Physical Chemistry A, 112 (33). pp. 7699-7704. ISSN 1089-5639

Suresh, Cherumuttathu H. ; Alexander, P. ; Periya, K. ; Sajith, P. K. ; Gadre, Shridhar R. (2008) Use of molecular electrostatic potential for quantitative assessment of inductive effect PCCP: Physical Chemistry Chemical Physics, 10 (43). pp. 6492-6499. ISSN 1463-9076

Jose, K. V. Jovan ; Gadre, Shridhar R. (2008) An ab initio investigation on (CO2)n and CO2(Ar)m clusters: geometries and IR spectra The Journal of Chemical Physics, 128 (12). 124310_1-124310_9. ISSN 0021-9606

Roy, D. ; Balanarayan, P. ; Gadre, Shridhar R. (2008) An appraisal of Poincaré-Hopf relation and application to topography of molecular electrostatic potentials The Journal of Chemical Physics, 129 (17). 174103_1-174103_6. ISSN 0021-9606

Jovan Jose, K. V. ; Gadre, Shridhar R. ; Sundararajan, K. ; Viswanathan, K. S. (2007) Effect of matrix on IR frequencies of acetylene and acetylene-methanol complex: infrared matrix isolation and ab initio study Journal of Chemical Physics, 127 (10). 104501_1-104501_10. ISSN 1674-0068

Suresh, Cherumuttathu H. ; Gadre, Shridhar R. (2007) Electrostatic potential minimum of the aromatic ring as a measure of substituent constant Journal of Physical Chemistry A, 111 (4). pp. 710-714. ISSN 1089-5639

Balanarayan, P. ; Kavathekar, Ritwik ; Gadre, Shridhar Ramchandra (2007) Electrostatic potential topography for exploring electronic reorganizations in 1,3 dipolar cycloadditions Journal of Physical Chemistry A, 111 (14). pp. 2733-2738. ISSN 1089-5639

Deshmukh, Milind M. ; Suresh, Cherumuttathu H. ; Gadre, Shridhar R. (2007) Intramolecular hydrogen bond energy in polyhydroxy systems: a critical comparison of molecular tailoring and isodesmic approaches Journal of Physical Chemistry A, 111 (28). pp. 6472-6480. ISSN 1089-5639

Deshmukh, Milind M. ; Bartolotti, Libero J. ; Gadre, Shridhar R. (2007) Intramolecular hydrogen bonding and cooperative interactions in carbohydrates via the molecular tailoring approach Journal of Physical Chemistry A, 112 (2). pp. 312-321. ISSN 1089-5639

Ganesh, V. ; Dongare, Rameshwar K. ; Balanarayan, P. ; Gadre, Shridhar R. (2006) Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies Journal of Chemical Physics, 125 (10). 104109_1-104109_10. ISSN 1674-0068

Balanarayan, P. ; Gadre, Shridhar R. (2006) Atoms-in-molecules in momentum space: a Hirshfeld partitioning of electron momentum densities The Journal of Chemical Physics, 124 (20). 204113_1-204113_7. ISSN 0021-9606

Balanarayan, P. ; Gadre, Shridhar R. (2006) Can ring strain be realized in momentum space? Journal of the American Chemical Society, 128 (33). pp. 10702-10706. ISSN 0002-7863

Deshmukh, Milind M. ; Gadre, Shridhar R. ; Bartolotti, Libero J. (2006) Estimation of intramolecular hydrogen bond energy via Molecular Tailoring Approach The Journal of Physical Chemistry A, 110 (45). pp. 12519-12523. ISSN 1089-5639

Gadre, Shridhar R. ; Ganesh, V. (2006) Molecular tailoring approach : towards PC-based ab initio treatment of large molecules Journal of Theoretical and Computational Chemistry, 5 (4). pp. 835-855. ISSN 0219-6336

Pramanik, Amitava ; Kalagi, Rashmi P. ; Barge, Vishal J. ; Gadre, Shridhar R. (2005) Adsorption of water on sodium chloride surfaces: electrostatics - guided ab initio studies Theoretical Chemistry Accounts, 114 (1-3). pp. 129-136. ISSN 1432-881X

Balanarayan, P. ; Gadre, Shridhar R. (2005) Topography of molecular scalar fields. II. An appraisal of the hierarchy principle for electron momentum densities The Journal of Chemical Physics, 122 (16). 164108_1-164108_9. ISSN 0021-9606

Balanarayan, P. ; Gadre, Shridhar R. (2005) Why are carborane acids so acidic? An electrostatic interpretation of bronsted acid strengths Inorganic Chemistry, 44 (26). pp. 9613-9615. ISSN 0020-1669

Gadre, Shridhar R. ; Deshmukh, Milind M. ; Chakraborty, Tapas (2004) Electrostatics-guided ab initio studies on weakly bonded complexes of substituted naphthalenes Chemical Physics Letters, 384 (4-6). pp. 350-356. ISSN 0009-2614

Kulkarni, Anant D. ; Babu, K. ; Gadre, Shridhar R. ; Bartolotti, Libero J. (2004) Exploring hydration patterns of aldehydes and amides: ab initio investigations Journal of Physical Chemistry A, 108 (13). pp. 2492-2498. ISSN 1089-5639

Kulkarni, Anant D. ; Ganesh, V. ; Gadre, Shridhar R. (2004) Many-body interaction analysis: algorithm development and application to large molecular clusters The Journal of Chemical Physics, 121 (11). pp. 5043-5050. ISSN 0021-9606

Deshmukh, Milind M. ; Sastry, Nandhibatla V. ; Gadre, Shridhar R. (2004) Molecular interpretation of water structuring and destructuring effects: hydration of alkanediols The Journal of Chemical Physics, 121 (24). pp. 12400-12410. ISSN 0021-9606

Phukan, Ashwini Kumar ; Kalagi, Rashmi P. ; Gadre, Shridhar R. ; Jemmis, Eluvathingal D. (2004) Structure, reactivity and aromaticity of acenes and their BN analogues: a density functional and electrostatic investigation Inorganic Chemistry, 43 (19). pp. 5824-5832. ISSN 0020-1669

Babu, K. ; Ganesh, V. ; Gadre, Shridhar R. ; Ghermani, Nour E. (2004) Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals Theoretical Chemistry Accounts, 111 (2-6). pp. 255-263. ISSN 1432-881X

Babu, K. ; Gadre, Shridhar R. (2003) Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach Journal of Computational Chemistry, 24 (4). pp. 484-495. ISSN 0192-8651

Balanarayan, P. ; Gadre, Shridhar R. (2003) Topography of molecular scalar fields. I. Algorithm and Poincaré-Hopf relation The Journal of Chemical Physics, 119 (10). pp. 5037-5043. ISSN 0021-9606

Sundararajan, K. ; Viswanathan, K. S. ; Kulkarni, Anant D. ; Gadre, Shridhar R. (2002) H...π complexes of acetylene-benzene: a matrix isolation and computational study Journal of Molecular Structure, 613 (1-3). pp. 209-222. ISSN 0022-2860

Mehta, Goverdhan ; Robindro Singh, S. ; Balanarayan, P. ; Gadre, Shridhar R. (2002) Electrophilic additions to a 2-methylenebicyclo[2.1.1]hexane system: probing π-face selectivity for electrostatic and orbital effects Organic Letters, 4 (14). pp. 2297-2300. ISSN 1523-7060

Das, Aloke ; Mahato, K. K. ; Nandi, Chayan K. ; Chakraborty, Tapas ; Gadre, Shridhar R. ; Gokhale, Nikhil A. (2002) Exciplex emission from the mixed dimer of naphthalene and 2-cyanonaphthalene in a supersonic jet PCCP: Physical Chemistry Chemical Physics, 4 (11). pp. 2162-2168. ISSN 1463-9076

Kulkarni, Anant D. ; Sundararajan, K. ; Sankaran, K. ; Viswanathan, K. S. ; Gadre, Shridhar R. (2002) H-π complexes of acetylene-ethylene: a matrix isolation and computational study Journal of Physical Chemistry A, 106 (8). pp. 1504-1510. ISSN 1089-5639

Gejji, Shridhar P. ; Gadre, Shridhar R. ; Barge, Vishal J. (2001) Theoretical investigations on structure, electrostatic potentials and vibrational frequencies of diglyme and Li+-(diglyme) conformers Chemical Physics Letters, 344 (5-6). pp. 527-535. ISSN 0009-2614

Pingale, Subhash S. ; Gadre, Shridhar R. (2001) Polarization-corrected molecular electrostatic potential for the cation binding problem Chemical Physics Letters, 340 (5-6). pp. 604-610. ISSN 0009-2614

Limaye, Ajay C. ; Gadre, Shridhar R. (2001) UNIVIS-2000: an indigenously developed comprehensive visualization package Current Science, 80 (10). pp. 1296-1300. ISSN 0011-3891

Suresh, C. H. ; Koga, Nobuaki ; Gadre, Shridhar R. (2001) Revisiting markovnikov addition to alkenes via molecular electrostatic potential Journal of Organic Chemistry, 66 (21). pp. 6883-6890. ISSN 0022-3263

Kulkarni, Anant D. ; Maheshwary, Shruti ; Patel, Nitin ; Sathyamurthy, Narayanasami ; Gadre, Shridhar R. (2001) Structure and stability of water clusters (H2O)n, n = 8-20: an ab initio investigation Journal of Physical Chemistry A, 105 (46). pp. 10525-10537. ISSN 1089-5639

Gadre, Shridhar R. ; Kylkarni, Anant D. (2000) Molecular electrostatics for exploring hydration patterns of molecules: 2 - Formamide Indian Journal of Chemistry, 39A . pp. 50-59. ISSN 0019-5103

Sivanesan, D. ; Babu, K. ; Gadre, Shridhar R. ; Subramanian, V. ; Ramasami, T. (2000) Does a stacked DNA base pair hydrate better than a hydrogen-bonded one? An ab initio study Journal of Physical Chemistry A, 104 (46). pp. 10887-10894. ISSN 1089-5639

Gadre, Shridhar R. ; Babu, K. ; Rendell, Alistair P. (2000) Electrostatics for exploring hydration patterns of molecules. 3. Uracil Journal of Physical Chemistry A, 104 (39). pp. 8976-8982. ISSN 1089-5639

Suresh, C. H. ; Koga, Nobuaki ; Gadre, Shridhar R. (2000) Molecular electrostatic potential and electron density topography: structure and reactivity of (substituted arene)Cr(CO)3 complexes Organometallics, 19 (16). pp. 3008-3015. ISSN 0276-7333

Gadre, Shridhar R. ; Babu, K. (1999) Electrostatics in chemistry: 4. Electrostatic models for weak molecular complexation Resonance - Journal of Science Education, 4 (12). pp. 11-20. ISSN 0971-8044

Gadre, Shridhar R. ; Bhadane, Pravin K. (1999) Electrostatics in chemistry. 3. Molecular electrostatic potential: visualization and topography Resonance: Journal of Science Education, 4 (2). pp. 14-23. ISSN 0971-8044

Gejji, Shridhar P. ; Suresh, C. H. ; Babu, K. ; Gadre, Shridhar R. (1999) Ab Initio structure and vibrational frequencies of (CF3SO2)2N-Li+ ion pairs Journal of Physical Chemistry, 103 (37). pp. 7474-7480. ISSN 0022-3654

Suresh, C. H. ; Gadre, Shridhar R. (1999) Clar's aromatic sextet theory revisited via molecular electrostatic potential topography Journal of Organic Chemistry, 64 (7). pp. 2505-2512. ISSN 0022-3263

Gadre, Shridhar R. ; Bhadane, Pravin K. (1999) Molecular electrostatics for exploring complexes of carbonyl compounds and hydrogen fluoride Journal of Physical Chemistry A, 103 (18). pp. 3512-3517. ISSN 1089-5639

Gadre, Sridhar R. ; Pingale, Subahash S. (1998) Co-operative electrostatics for understanding crown ether hydration patterns Current Science, 75 (11). pp. 1162-1166. ISSN 0011-3891

Gadre, Shridhar R. ; Bhadane, Pravin K. (1998) Complexes of ammonia with propane and cyclopropane: electrostatic guidelines for ab initio treatment Theoretical Chemistry Accounts, 100 (5-6). pp. 300-306. ISSN 1432-881X

Pingale, Subhash S. ; Gadre, Shridhar R. ; Bartolotti, Libero J. (1998) Electrostatic insights into the molecular hydration process: a case study of crown ethers Journal of Physical Chemistry A, 102 (49). pp. 9987-9992. ISSN 1089-5639

Gadre, Shridhar R. ; Pundlik, Savita S. ; Limaye, Ajay C. ; Rendell, Alistair P. (1998) Electrostatic investigation of metal cation binding to DNA bases and base pairs Chemical Communications (5). pp. 573-574. ISSN 1359-7345

Mehta, Goverdhan ; Ravikrishna, Chebolu ; Gadre, Shridhar R. ; Suresh, C. H. ; Kalyanaraman, P. ; Chandrasekhar, Jayaraman (1998) Face selectivity in electrophilic additions to methylenenorsnoutanes: relative importance of through-space, through-bond and electrostatic interactions Chemical Communications (9). pp. 975-976. ISSN 1359-7345

Gadre, Shridhar R. ; Pingale, Subhash S. (1998) Polarization-corrected electrostatic potential for probing cation binding patterns of molecules. 1. saturated hydrocarbons Journal of the American Chemical Society, 120 (28). pp. 7056-7062. ISSN 0002-7863

Suresh, C. H. ; Gadre, S. R. ; Gejji, S. P. (1998) Theoretical studies on the structure of M+BF-4 ion pairs M = Li+, NH+4: the role of electrostatics and electron correlation Theoretical Chemistry Accounts, 99 (3). pp. 151-157. ISSN 1432-881X

Suresh, C. H. ; Gadre, Shridhar R. (1998) A novel electrostatic approach to substituent constants: doubly substituted benzenes Journal of the American Chemical Society, 120 (28). pp. 7049-7055. ISSN 0002-7863

Kulkarni, Sudhir A. ; Gadre, Shridhar R. (1997) How reliable are topographical characteristics of Hartree-Fock level molecular electron momentum densities? Chemical Physics Letters, 274 (1-3). pp. 255-263. ISSN 0009-2614

Gadre, Shridhar R. ; Pundlik, Savita S. (1997) Complementary electrostatics for the study of DNA base-pair interactions Journal of Physical Chemistry B, 101 (16). pp. 3298-3303. ISSN 1089-5647

Bhattacharjee, Apurba K. ; Pundlik, Savita S. ; Gadre, Shridhar R. (1997) Conformational and electrostatic properties of naphthazarin, juglone, and naphthoquinone: an Ab initio theoretical study Cancer Investigation, 15 (6). pp. 531-541. ISSN 0735-7907

Gadre, S. R. ; Ramaswamy, R. ; Narasimhan, P. T. (1997) Electron momentum distributions and compton profiles of some molecules with FSGO model Pramana - Journal of Physics, 8 (2). pp. 99-107. ISSN 0304-4289

Gadre, Shridhar R. ; Suresh, C. H. (1997) Electronic perturbations of the aromatic nucleus: hammett constants and electrostatic potential topography Journal of Organic Chemistry, 62 (8). pp. 2625-2627. ISSN 0022-3263

Gejji, Shridhar P. ; Suresh, C. H. ; Bartolotti, Libero J. ; Gadre, Shridhar R. (1997) Electrostatic potential as a harbinger of cation coordination: CF3SO3- Ion as a model example Journal of Physical Chemistry A, 101 (31). pp. 5678-5686. ISSN 1089-5639

Gadre, Sridhar R. ; Bhadane, Pravin K. (1997) Patterns in hydrogen bonding via electrostatic potential topography The Journal of Chemical Physics, 107 (14). pp. 5625-5626. ISSN 0021-9606

Pundlik, Savita S. ; Gadre, Shridhar R. (1997) Structure and stability of DNA base trimers: an electrostatic approach Journal of Physical Chemistry B, 101 (46). pp. 9657-9662. ISSN 1089-5647

Limaye, Ajay C. ; Inamdar, Prabha V. ; Dattawadkar, Sangeeta M. ; Gadre, Shridhar R. (1996) Personal computer-based visualization of three-dimensional scalar and vector fields: an application to molecular graphics Journal of Molecular Graphics, 14 (1). pp. 19-22. ISSN 0263-7855

Kulkarni, Sudhir A. ; Gadre, Shridhar R. (1996) Electron localization in molecules. A comparative study of scalar fields Journal of Molecular Structure: Theochem, 361 (1-3). pp. 83-91. ISSN 0166-1280

Gadre, Shridhar R. ; Bhadane, Pravin K. (1996) Electrostatics in chemistry. 1. Basic principles Resonance: Journal of Science Education, 1 (3). p. 39. ISSN 0971-8044

Jemmis, Eluvathingal D. ; Subramanian, G. ; Narahari Sastry, G. ; Mehta, G. ; Shirsat, Rajendra N. ; Gadre, Shridhar R. (1996) Molecular electrostatic potential topographical studies on the structural motifs of C60 Journal of the Chemical Society. Perkin transactions 2, 2 . pp. 2343-2346. ISSN 0300-9580

Gadre, Shridhar R. ; Bhadane, Pravin K. ; Pundlik, Savita S. ; Pingale, Subhash S. (1996) Molecular recognition via electrostatic potential topography Theoretical and Computational Chemistry, 3 . pp. 219-255. ISSN 1380-7323

Gadre, Shridhar R. ; Pingale, Subhash S. (1996) An electrostatic investigation: how polar are ionic surfactant hydrocarbon tails? Chemical Communications (5). pp. 595-596. ISSN 1359-7345

Chandra, A. K. ; Pal, Sourav ; Limaye, Ajay C. ; Gadre, Shridhar R. (1995) Structure, energetics and bonding of diacetylene complexes with hydrogen fluoride. A theoretical investigation Chemical Physics Letters, 247 (1-2). pp. 95-100. ISSN 0009-2614

Bhattacharjee, Apurba K. ; Pundlik, Savita S. ; Gadre, Shridhar R. (1995) An ab initio topographical investigation on the molecular electrostatic potential of some chemical mutagens Current Science, 69 (1). pp. 58-62. ISSN 0011-3891

Gadre, Shridhar R. ; Kulkarni, S. A. ; Suresh, C. H. ; Shrivastava, I. H. (1995) Basis set dependence of the molecular electrostatic potential topography. A case study of substituted benzenes Chemical Physics Letters, 239 (4-6). pp. 273-281. ISSN 0009-2614

Luque, F. J. ; Gadre, S. R. ; Bhadane, P. K. ; Orozco, Modesto (1995) The effect of hydration on the molecular charge distribution of cations: an ab initio SCRF study Chemical Physics Letters, 232 (5-6). pp. 509-517. ISSN 0009-2614

Gadre, Shridhar R. ; Pundlik, Savita S. (1995) Topographical analysis of electron density and molecular electrostatic potential for cyclopropa- and cyclobutabenzenes Journal of the American Chemical Society, 117 (37). pp. 9559-9563. ISSN 0002-7863

Mehta, Goverdhan ; Khan, Faiz Ahmed ; Gadre, Shridhar R. ; Shirsat, Rajendra N. ; Ganguly, Bishwajit ; Chandrasekhar, Jayaraman (1994) Electrostatic vs. Orbital control of facial selectivities in p systems: experimental and theoretical study of electrophilic additions to 7-isopropylidenenorbornanes Angewandte Chemie International Edition, 33 (13). pp. 1390-1392. ISSN 1433-7851

Jemmis, Eluvathingal D. ; Subramanian, G. ; Srivastava, Indira H. ; Gadre, Shridhar R. (1994) Closo-boranes, -carboranes, and -silaboranes: a topographical study using electron density and molecular electrostatic potential Journal of Physical Chemistry, 98 (26). pp. 6445-6451. ISSN 0022-3654

Mehta, Goverdhan ; Gunasekaran, Guruswamy ; Gadre, Shridhar R. ; Shirsat, Rajendra N. ; Ganguly, Bishwajit ; Chandrasekhar, Jayaraman (1994) Electrophilic additions to 7-methylenenorbornenes and 7-isopropylidenenorbornenes: can remote substituents swamp electrostatic control of π-face selectivity? Journal of Organic Chemistry, 59 (8). pp. 1953-1955. ISSN 0022-3263

Gadre, Shridhar R. ; Pundlik, Savita S. ; Shrivastava, Indira H. (1994) A "critical" appraisal of electrostatic charge models for molecules Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106 (2). pp. 303-314. ISSN 0253-4134

Gadre, S. R. ; Taspa, A. (1994) Graphics visualization of molecular surfaces Journal of Molecular Graphics, 12 (1). pp. 45-48. ISSN 0263-7855

Gadre, Shridhar R. ; Shirsat, Rajendra N. (1994) Comment on "Computing molecular electrostatic potentials with the PRISM algorithm" Chemical Physics Letters, 218 (5-6). pp. 593-594. ISSN 0009-2614

Shrivastava, Indira H. ; Gadre, Shridhar R. (1994) Molecular electrostatic charge models: a topographical approach International Journal of Quantum Chemistry, 49 (4). pp. 397-407. ISSN 0020-7608

Claxton, Tom A. ; Shirsat, Rajendra N. ; Gadre, Shridhar R. (1994) Bonding and delocalization in C60via topographical analysis of the electrostatic potential and electron density Journal of the Chemical Society - Series Chemical Communications (6). pp. 731-732. ISSN 0022-4936

Luque, F. J. ; Orozco, Modesto ; Bhadane, P. K. ; Gadre, S. R. (1994) Effect of solvation on the shapes, sizes, and anisotropies of polyatomic anions via molecular electrostatic potential topography: an ab initio self-consistent reaction field approach Journal of Chemical Physics, The, 100 (9). pp. 6718-6726. ISSN 0021-9606

Gadre, Shridhar R. ; Shirsat, Rajendra N. ; Limaye, Ajay C. (1994) Molecular tailoring approach for simulation of electrostatic properties Journal of Physical Chemistry, 98 (37). pp. 9165-9169. ISSN 0022-3654

Limaye, Ajay C. ; Gadre, Shridhar R. (1994) A general parallel solution to the integral transformation and second-order Moller-Plesset energy evaluation on distributed memory parallel machines The Journal of Chemical Physics, 100 (2). pp. 1303-1307. ISSN 0021-9606

Luque, F. J. ; Orozco, M. ; Bhadane, P. K. ; Gadre, S. R. (1993) SCRF calculation of the effect of water on the topology of the molecular electrostatic potential Journal of Physical Chemistry, 97 (37). pp. 9380-9384. ISSN 0022-3654

Kulkarni, Sudhir A. ; Gadre, Shridhar R. (1993) Probing chemical reactions in momentum space Journal of the American Chemical Society, 115 (16). pp. 7434-7438. ISSN 0002-7863

Shirsat, Rajendra N. ; Limaye, Ajay C. ; Gadre, Shridhar R. (1993) Development of a restricted Hartree-Fock program INDMOL on PARAM: a highly parallel computer Journal of Computational Chemistry, 14 (4). pp. 45-451. ISSN 0192-8651

Gadre, Shridhar R. ; Kulkarni, Sudhir A. (1993) Momentum space investigation of C2v dissociation of water Proceedings of the Indian Academy of Sciences - Chemical Sciences, 105 (2). pp. 149-153. ISSN 0253-4134

Gadre, Shridhar R. ; Shrivastava, Indira H. (1993) Topography-driven electrostatic charge models for molecules Chemical Physics Letters, 204 (3-4). pp. 350-358. ISSN 0009-2614

Gadre, Shridhar R. ; Kulkarni, Sudhir A. ; Pathak, Rajeev K. (1993) Density-based electron localization function via non local density approximation Journal of Chemical Physics, 98 (4). pp. 3574-3576. ISSN 0021-9606

Kulkarni, S. A. ; Gadre, S. R. (1993) On the topography of electron momentum densities of linear molecules Zeitschrift fur Naturforschung - A, 48 (1-2). pp. 145-150. ISSN 0932-0784

Gadre, Shridhar R. ; Sen, K. D. (1993) Radii of monopositive atomic ions Journal of Chemical Physics, 99 (4). pp. 3149-3150. ISSN 0021-9606

Gadre, S. R. ; Kolmel, C. ; Ehrig, M. ; Ahlrichs, R. (1993) Visualization of shapes of molecular anions Zeitschrift fur Naturforschung - A, 48 (1-2). pp. 137-140. ISSN 0932-0784

Shirsat, Rajendra N. ; Bapat, Sangeeta V. ; Gadre, Shridhar R. (1992) Molecular electrostatics. A comprehensive topographical approach Chemical Physics Letters, 200 (4). pp. 373-378. ISSN 0009-2614

Gadre, Sridhar R. ; Taspa, A. ; Shirsat, Rajendra N. (1992) Molecular electrostatics of [V10O28]6- cluster: a graphics visualization study using PARAM Current Science, 62 (12). pp. 798-801. ISSN 0011-3891

Gadre, Shridhar R. ; Koelmel, Christoph ; Shrivastava, Indira H. (1992) Deriving chemical parameters from electrostatic potential maps of molecular anions Inorganic Chemistry, 31 (11). pp. 2279-2281. ISSN 0020-1669

Gadre, Shridhar R. ; Kulkarni, Sudhir A. ; Shrivastava, Indira H. (1992) Molecular electrostatic potentials: a topographical study Journal of Chemical Physics, 96 (7). pp. 5253-5260. ISSN 1674-0068

Kulkarni, Sudhir A. ; Gadre, Shridhar R. ; Pathak, Rajeev K. (1992) Topographical view of molecular electron-momentum densities Physical Review A, 45 (7). pp. 4399-4406. ISSN 1050-2947

Gadre, Shridhar R. ; Shrivastava, Indira H. (1991) Shapes and sizes of molecular anions via topographical analysis of electrostatic potential Journal of Chemical Physics, 94 (6). pp. 4384-4390. ISSN 1674-0068

Gadre, Shridhar R. ; Pathak, Rajeev K. (1991) Bounds to atomic and molecular energy functionals Advances in Quantum Chemistry, 22 . pp. 200-300. ISSN 0065-3276

Gadre, Shridhar R. ; Bapat, Sangeeta ; Shrivastava, Indira (1991) Computation of molecular electrostatic potential: an efficient algorithm and parallelization Computers & Chemistry, 15 (3). pp. 203-206. ISSN 0097-8485

Gadre, S. R. ; Kulkarni, S. A. ; Limaye, A. C. ; Shirsat, R. N. (1991) Some aspects of parallelization of two-electron integrals in molecular orbital programs Zeitschrift für Physik. D, Atoms, Molecules, and Clusters, 18 (4). pp. 357-363. ISSN 0178-7683

Gadre, Shridhar R. ; Limaye, Ajay C. ; Kulkarni, Sudhir A. (1991) Some investigations on symmetry and external properties of molecular electron momentum densities The Journal of Chemical Physics, 94 (12). pp. 8040-8046. ISSN 0021-9606

Gadre, Shridhar R. ; Bapat, Sangeeta V. ; Sundararajan, K. ; Shrivastava, Indira H. (1990) A general parallel algorithm for the generation of moleular electrostatic potential maps Chemical Physics Letters, 175 (4). pp. 307-312. ISSN 0009-2614

Pathak, Rajeev K. ; Gadre, Shridhar R. (1990) Maximal and minimal characteristics of molecular electrostatic potentials Journal of Chemical Physics, 93 (3). pp. 1770-1773. ISSN 1674-0068

Gadre, Shridhar R. ; Shrivastava, Indira H. ; Kulkarni, Sudhir A. (1990) Application of rigorous bounds for efficient evaluation of molecular electrostatic potentials Chemical Physics Letters, 170 (2-3). pp. 271-276. ISSN 0009-2614

Gadre, Shridhar R. ; Pathak, Rajeev K. (1990) Nonexistence of local maxima in molecular electrostatic potential maps Proceedings of the Indian Academy of Sciences - Chemical Sciences, 102 (2). pp. 189-192. ISSN 0253-4134

Gadre, Shridhar R. ; Kulkarni, Sudhir A. ; Shrivastava, Indira H. (1990) Cross-entropy minimization for refinement of Gaussian basis sets Chemical Physics Letters, 166 (4). pp. 445-451. ISSN 0009-2614

Gadre, Sridhar R. ; Pathak, Rajeev K. (1990) Atomic and molecular diamagnetic susceptibilities from Compton scattering data The Journal of Chemical Physics, 92 (7). pp. 4327-4330. ISSN 0021-9606

Kulkarni, Sudhir A. ; Pathak, Rajeev K. ; Gadre, Shridhar R. (1990) Momentum space atomic first-order density matrices and "exchange-only" correlation factors Physical Review A, 42 (5). pp. 2622-2626. ISSN 1050-2947

Gadre, Shridhar R. ; Kulkarni, Sudhir A. ; Pathak, Rajeev K. (1989) Reduced first-order density matrices and "exchange-only" correlation factors for some closed-shell atomic systems Physical Review A, 40 (8). pp. 4224-4231. ISSN 1050-2947

Gadre, Shridhar R. ; Kulkarni, Sudhir A. ; Pathak, Rajeev K. (1989) Rigorous bounds to molecular electron repulsion and electrostatic potential integrals The Journal of Chemical Physics, 91 (6). pp. 3596-3602. ISSN 0021-9606

Gadre, Shridhar R. ; Pathak, Rajeev K. (1988) Bounds to electron-repulsion energies Proceedings of the Indian Academy of Sciences - Chemical Sciences, 100 (6). pp. 483-508. ISSN 0253-4134

Gadre, Shridhar R. ; Kulkarni, Sudhir A. ; Shrivastava, Indira H. (1988) Use of second-moment constraints for the refinement of determinantal wave functions Physical Review A, 38 (1). pp. 487-489. ISSN 1050-2947

Chakravorty, Subhas J. ; Gadre, Shridhar R. (1987) Coulomb energy, total X-ray scattering intensities and average electron densities Chemical Physics Letters, 142 (3-4). pp. 205-208. ISSN 0009-2614

Gadre, Shridhar R. ; Koga, Toshikatsu ; Chakravorty, Subhas J. (1987) Nonlocal-density approximation for exploring kinetic energy anisotropies Physical Review A, 36 (9). pp. 4155-4162. ISSN 1050-2947

Gadre, Shridhar R. ; Bendale, Rajeev D. (1987) Rigorous relationships among quantum-mechanical kinetic energy and atomic information entropies: upper and lower bounds Physical Review A, 36 (4). pp. 1932-1935. ISSN 1050-2947

Gadre, Shridhar R. ; Chakravorty, Subhas J. (1987) Use of a nonlocal density approximation for transformation from electron density to electron momentum density The Journal of Chemical Physics, 86 (4). pp. 2224-2228. ISSN 0021-9606

Gadre, Shridhar R. ; Chakravorty, Subhas J. (1986) The average electron momentum density and rigorous bounds to average electron densities for atoms and molecules Chemical Physics Letters, 132 (6). pp. 535-540. ISSN 0009-2614

Gadre, Shridhar R. ; Bendale, Rajeev D. (1986) On the similarity between molecular electron densities, electrostatic potentials and bare nuclear potentials Chemical Physics Letters, 130 (6). pp. 515-521. ISSN 0009-2614

Gadre, Shridhar R. ; Chakravorty, Subhas J. (1986) Some rigorous inequalities among the Weizsacker correction and atomic rn and pn values Journal of Chemical Physics, 84 (12). pp. 7051-7052. ISSN 1674-0068

Gadre, Shridhar R. ; Chakravorty, Subhas J. (1986) Compton profiles of atoms from electron densities via reciprocal form factors Proceedings of the Indian Academy of Sciences - Chemical Sciences, 96 (3-4). pp. 241-248. ISSN 0253-4134

Gadre, Shridhar R. ; Chakravorty, Subhas J. (1986) Interconnections between atomic-electron density and electron-momentum density: leading and tail corrections Physical Review A, 33 (2). pp. 1374-1377. ISSN 1050-2947

Gadre, Shridhar R. ; Sears, Stephen B. ; Chakravorty, Subhas J. ; Bendale, Rajeev D. (1985) Some novel characteristics of atomic information entropies Physical Review A, 32 (5). pp. 2602-2606. ISSN 1050-2947

Guru Row, T. N. ; Gadre, Shridhar R. (1985) A novel approach for the study of intermolecular interactions: molecular deformation densities Proceedings of the Indian Academy of Sciences - Chemical Sciences, 95 (4). L437-L438. ISSN 0253-4134

Gadre, Shridhar R. ; Chakravorty, Subhas. (1985) The self-interaction correction to the local spin density model: effect on atomic momentum space properties Chemical Physics Letters, 120 (1). pp. 101-105. ISSN 0009-2614

Gadre, Shridhar R. ; Bendale, Rajeev D. (1985) Maximization of atomic information-entropy sum in configuration and momentum spaces International Journal of Quantum Chemistry, 28 (2). pp. 311-314. ISSN 0020-7608

Gadre, Shridhar R. ; Bendale, Rajeev D. ; Gejji, Shridhar P. (1985) Analysis of atomic electron momentum densities: use of information entropies in coordinate and momentum space Chemical Physics Letters, 117 (2). pp. 138-142. ISSN 0009-2614

Gadre, Shridhar R. ; Gejji, Shridhar P. (1984) Extraction of molecular electron momentum densities from electron density contour maps Chemical Physics Letters, 112 (1). pp. 45-48. ISSN 0009-2614

Gadre, Shridhar R. ; Gejji, Shridhar P. (1984) Refinement of electron momentum densities of ionic solids using an experimental energy constraint Chemical Physics Letters, 109 (6). pp. 584-586. ISSN 0009-2614

Bhave, M. ; Lagu, M. ; Gadre, S. R. ; Ranjekar, P. K. (1984) Molecular analysis of cucurbitaceae genomes: II. Comparison of high resolution thermal denaturation profiles of DNAs in seven plant species Indian Journal of Biochemistry & Biophysics, 21 (2). pp. 81-84. ISSN 0301-1208

Pathak, Rajeev K. ; Gejji, Shridhar P. ; Gadre, Shridhar R. (1984) From molecular electron density to electron momentum density Physical Review A, 29 (6). pp. 3402-3405. ISSN 1050-2947

Gadre, Shridhar R. (1984) Information entropy and Thomas-Fermi theory Physical Review A, 30 (1). pp. 620-621. ISSN 1050-2947

Gadre, Sridhar R. ; Gejji, Shridhar P. (1984) Use of energy constraint for refinement of electron momentum distributions The Journal of Chemical Physics, 80 (3). pp. 1175-1178. ISSN 0021-9606

Pathak, Rajeev K. ; Gadre, Shridhar R. (1983) Gradient-free representation of the Weizsäcker term for atoms Physical Review A, 28 (3). pp. 1808-1809. ISSN 1050-2947

Gadre, Shridhar R. ; Gejji, Shridhar P. ; Pathak, Rajeev K. (1983) Direct and reverse transformations between electron density and electron momentum density: connection with the locally averaged method Physical Review A, 28 (1). pp. 462-463. ISSN 1050-2947

Gadre, Shridhar R. ; Gejji, Shridhar P. ; Chakravorty, Subhas J. (1983) Hartree-Fock momentum expectation values for atoms and ions Atomic Data and Nuclear Data Tables, 28 (3). pp. 477-491. ISSN 0092-640X

Gadre, Shridhar R. ; Bendale, Rajeev D. (1983) On representation of electron-electron repulsion energies by simple one-electron functionals Journal of Chemical Physics, 78 (2). pp. 996-999. ISSN 1674-0068

Gadre, Shridhar R. ; Gejji, Shridhar P. ; Pathak, Rajeev K. (1983) Electron density to electron momentum density: the use of an energy constraint Physical Review A, 27 (6). pp. 3328-3331. ISSN 1050-2947

Gadre, Shridhar R. ; Chakravorty, Subhas ; Pathak, Rajeev K. (1983) On the monotonicity of the atomic electron momentum density and shell structure of the radial momentum density The Journal of Chemical Physics, 78 (7). pp. 4581-4584. ISSN 0021-9606

Gadre, Shridhar R. ; Matcha, Robert L. (1982) On the monotonicity of atomic momentum densities and inequalities among atomic expectation values Journal of Chemical Physics, 76 (1). pp. 748-749. ISSN 1674-0068

Gadre, Shridhar R. ; Gejji, Shridhar P. ; Venkatalaxmi, N. (1982) Electron momentum distributions and atomic rn expectation values Physical Review A, 26 (3). pp. 1768-1770. ISSN 1050-2947

Pathak, Rajeev K. ; Panat, Padmakar V. ; Gadre, Shridhar R. (1982) Local-density-functional model for atoms in momentum space Physical Review A, 26 (6). pp. 3073-3077. ISSN 1050-2947

Gadre, Shridhar R. ; Pathak, Rajeev K. (1982) Lower bounds to the Weizsacker correction Physical Review A, 25 (2). pp. 668-670. ISSN 1050-2947

Pathak, Rajeev K. ; Gadre, Shridhar R. (1982) Relationships between the terms in the gradient expansion: kinetic and exchange energy functionals Physical Review A, 25 (6). pp. 3426-3428. ISSN 1050-2947

Gupta, Vidya S. ; Gadre, S. R. ; Ranjekar, P. K. (1981) Novel DNA sequence organization in rice genome Biochimica et Biophysica Acta (BBA) - Nucleic Acids and Protein Synthesis, 656 (2). pp. 147-154. ISSN 0005-2787

Gadre, Shridhar R. ; Pathak, Rajeev K. (1981) Direct and reverse transformations between electron density and electron momentum density Physical Review A, 24 (6). pp. 2906-2912. ISSN 1050-2947

Pathak, Rajeev K. ; Gadre, Sridhar R. (1981) Estimation of <p≳ and <p-1≳ from atomic electron densities The Journal of Chemical Physics, 74 (10). pp. 5925-5926. ISSN 0021-9606

Gadre, Shridhar R. ; Matcha, Robert L. (1981) Inequalities among atomic expectation values The Journal of Chemical Physics, 74 (1). pp. 589-591. ISSN 0021-9606

Gadre, Sridhar R. ; Pathak, Rajeev K. (1981) On representation of Coulomb integral by one-electron functionals The Journal of Chemical Physics, 75 (9). pp. 4740-4741. ISSN 0021-9606

Sears, Stephen B. ; Gadre, Shridhar R. (1981) An information theoretic synthesis and analysis of Compton profiles The Journal of Chemical Physics, 75 (9). pp. 4626-4635. ISSN 0021-9606

Bartolotti, Libero J. ; Gadre, Shridhar R. ; Parr, Robert G. (1980) Electronegativities of the elements from simple .CHI..alpha. theory Journal of the American Chemical Society, 102 (9). pp. 2945-2948. ISSN 0002-7863

Montgomery Pettitt, B. ; Gadre, Shridhar R. ; Matcha, Robert L. (1980) Theoretical compton profile anisotropics in molecules and solids. VIII. Vibrational, rotational, and temperature-dependent diatomic alkali halide anisotropics International Journal of Quantum Chemistry, 18 (S14). pp. 697-706. ISSN 0020-7608

Gadre, Shridhar R. ; Bartolotti, Lee J. ; Handy, Nicholas C. (1980) Bounds for Coulomb energies The Journal of Chemical Physics, 72 (2). pp. 1034-1038. ISSN 0021-9606

Parr, Robert G. ; Grade, Shridhar R. (1980) On the basic homogeneity characteristics of atomic and molecular energies The Journal of Chemical Physics, 72 (6). pp. 3669-3673. ISSN 0021-9606

Parr, Robert G. ; Gadre, Shridhar R. ; Bartolotti, Libero J. (1979) Local density functional theory of atoms and molecules Proceedings of the National Academy of Sciences of the United States of America, 76 (6). pp. 2522-2526. ISSN 0027-8424

Gadre, Shridhar R. (1979) Some inequalities among expectation values of one-electron operators in atomic systems The Journal of Chemical Physics, 71 (3). pp. 1510-1511. ISSN 0021-9606

Gadre, Shridhar R. ; Sears, Stephen B. (1979) An application of information theory to Compton profiles The Journal of Chemical Physics, 71 (11). pp. 4321-4323. ISSN 0021-9606

Gadre, S. R. ; Narasimhan, P. T. (1977) Single- and double-gaussian FSGO model and compton profiles Chemical Physics Letters, 50 (2). pp. 247-250. ISSN 0009-2614

Gadre, S. R. ; Narasimhan, P. T. (1977) Electron momentum distributions from valence-bond wave functions International Journal of Quantum Chemistry, 12 (1). pp. 105-113. ISSN 0020-7608

Gadre, Shridhar R. ; Narasimhan, P. T. (1976) Calculation of atomic and molecular energies from experimental Compton profiles Molecular Physics, 31 (5). pp. 1613-1615. ISSN 0026-8976

Rao, T. S. ; Gadre, S. R. ; Patil, H. A. (1973) The role of starting voltage in the kinetics of decomposition of ammonia under electric discharge Zeitschrift fur Naturforschung - Teil A: Physik, Physikalische Chemie, Kosmophysik, 28 . p. 803. ISSN 0340-4811

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