Teacher Details
Gadre, S.R.
Department of Chemistry
| 1) | Khire, S.S., Gadre, S.R. (2023). Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the2–body approach. Journal of Computational Chemistry,
44 (3), 261-267.
ISSN(print/online): 0192-8651/1096-987X,
URL/DOI: http://dx.doi.org/10.1002/jcc.26881
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| 2) | Khire, S.S., Gattadahalli, N., Gurav, N.D., Kumar, A., Gadre, S. (2023). Constructing Potential Energy Surface with Correlated Theory for Dipeptides Using Molecular Tailoring Approach. ChemPhysChem,
24 (10), e202200784.
ISSN(print/online): 1439-4235/1439-7641,
URL/DOI: http://dx.doi.org/10.1002/cphc.202200784
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| 3) | Anjalikrishna, P.K., Gadre, S.R., Suresh, C.H. (2023). Electrostatic Potential for Exploring Electron Delocalization in Infinitenes, Circulenes, and Nanobelts. The Journal of Organic Chemistry,
88 (7), 4123-4133.
ISSN(print/online): 0022-3263/1520-6904,
URL/DOI: http://dx.doi.org/10.1021/acs.joc.2c02507
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| 4) | Nandi, A., Laude, G., Khire, S.S., Gurav, N.D., Qu, C., Conte, R., Yu, Q., Li, S., Houston, P.L., Gadre, S.R., Richardson, J.O. (2023). Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands. Journal of the American Chemical Society,
145 (17), 9655–9664.
ISSN(print/online): 0002-7863/1520-5126,
URL/DOI: http://dx.doi.org/10.1021/jacs.3c00769
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| 5) | Ahirwar, M.B., Gadre, S.R., Deshmukh, M.M. (2023). On the Short-Range Nature of Cooperativity in Hydrogen-Bonded Large Molecular Clusters. Journal of Physical Chemistry A,
127 (20), 4394–4406.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.3c00359
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| 6) | Sahu, N., Khire, S.S., Gadre, S.R. (2023). Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins. Journal of Chemical Physics,
159 (4), 044309.
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/5.0149572
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| 7) | Anjalikrishna, P.K., Gadre, S.R., Suresh, C.H. (2023). Topology of electrostatic potential and electron density reveals a covalent to non-covalent carbon–carbon bond continuum. Physical Chemistry Chemical Physics,
25 (37), 25191-25204.
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/10.1039/D3CP03268J
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| 8) | Khire, S.S., Nakajima, T., Gadre, S.R. (2023). REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters. Journal of Chemical Physics,
159 (18), 184109.
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/5.0174726
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| 9) | Khire, S.S., Sahu, N., Gadre, S.R. (2022). MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level. Computer Physics Communications,
270, 108175.
ISSN(print/online): 0010-4655/1879-2944,
URL/DOI: http://dx.doi.org/10.1016/j.cpc.2021.108175
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| 10) | Khire, S.S., Gurav, N.D., Nandi, A., Gadre, S.R. (2022). Enabling rapid and accurate construction of CCSD(T)-level potential energy surface of large molecules using molecular tailoring approach. Journal of Physical Chemistry A,
126 (8), 1458–1464.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.2c00025
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| 11) | Ahirwar, M.B., Gurav, N.D., Gadre, S.R., Deshmukh, M.M. (2022). Hydration Shell Model for Expeditious and Reliable Individual Hydrogen Bond Energies in Large Water Clusters. Physical Chemistry Chemical Physics,
24 (25), 15462-15473.
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/10.1039/D2CP01663J
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| 12) | Kumar, A., López, R., Martínez, F., Ramírez, G., Ema, I., Zorrilla, D., Yeole, S.D., Gadre, S.R. (2022). DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems. Computer Physics Communications,
279, 108460.
ISSN(print/online): 0010-4655/1879-2944,
URL/DOI: http://dx.doi.org/10.1016/j.cpc.2022.108460
|
| 13) | Gadre, S.R., Sahu, N. (2022). Friedrich Hund: A Pioneer of Quantum Chemistry (1896–1997). Resonance,
27 (9), 1483-1500.
ISSN(print/online): 0971-8044/0973-712X,
URL/DOI: http://dx.doi.org/10.1007/s12045-022-1445-8
|
| 14) | Nagarkar, S., Gadre, S.R. (2021). Citation-based criterion for identifying long-lasting research papers. Current Science,
120 (1), 209-214.
ISSN(print/online): 0011-3891,
URL/DOI: http://dx.doi.org/10.18520/cs/v120/i1/209-214
|
| 15) | Deshmukh, M.M., Gadre, S.R. (2021). Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy. Molecules,
26 (10), 2928.
ISSN(print/online): 1420-3049,
URL/DOI: http://dx.doi.org/10.3390/molecules26102928
|
| 16) | Gadre, S.R., Chakravorty, S.J. (2021). Life and Science of Clemens C. J. Roothaan. Resonance,
26 (6), 737-755.
ISSN(print/online): 0971-8044/0973-712X,
URL/DOI: http://dx.doi.org/10.1007/s12045-021-1178-0
|
| 17) | Ahirwar, M.B., Gurav, N.D., Gadre, S.R., Deshmukh, M.M. (2021). Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters. Journal of Physical Chemistry A,
125 (28), 6131-6140.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.1c03907
|
| 18) | Kabadi, E.M., Khire, S.S., Pingale, S.S., Gadre, S.R., Chiba, T., Fujji, A. (2021). Theoretical and experimental study of IR spectra of large phenol-acetylene clusters, Ph(Ac)n for 8 ≤ n ≤ 12. Journal of the Indian Chemical Society,
98 (8), 100100.
ISSN(print/online): 0019-4522,
URL/DOI: http://dx.doi.org/10.1016/j.jics.2021.100100
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| 19) | Anjalikrishna, P.K., Gadre, S.R., Suresh, C.H. (2021). Antiaromaticity-Aromaticity Interplay in Fused Benzenoid Systems Using Molecular Electrostatic Potential Topology. Journal of Physical Chemistry A,
125 (27), 5999-6012.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.1c04286
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| 20) | Patkar, D., Ahirwar, M.B., Gadre, S.R., Deshmukh, M.M. (2021). Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF)n, n = 3 to 8, Revealed by the Molecular Tailoring Approach. Journal of Physical Chemistry A,
125 (40), 8836-8845.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.1c06478
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| 21) | Kale, R. A., Khire, S. S., Hode, S. K., Joag, D. S., Gadre, S. R. (2020). Eleven years of Dr DS Kothari Postdoctoral Fellowship scheme of the University Grants Commission. Current Science,
118 (3), 00113891.
ISSN(print/online): 0011-3891,
URL/DOI: http://dx.doi.org/10.18520/cs/v118/i3/352-355
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| 22) | Singh, V., Ibnusaud, I., Gadre, S.R., Deshmukh, M. (2020). Fragmentation Method Reveals a Wide Spectrum of Intramolecular Hydrogen Bond Energies in Antioxidant Natural Products. New Journal of Chemistry,
44 (15), 5841-5849.
ISSN(print/online): 1144-0546/1369-9261,
URL/DOI: http://dx.doi.org/10.1039/D0NJ00304B
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| 23) | Ahirwar, M.B., Gadre, S.R., Deshmukh, M.M. (2020). Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n= 3 to 8. Journal of Physical Chemistry A,
124 (33), 6699-6706.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.0c05631
|
| 24) | Khire, S.S., Gadre, S.R. (2019). A Pragmatic Many-Body Approach for Economic MP2 Energy Estimation of Molecular Clusters. Journal of Physical Chemistry A,
123 (23), 5005-5011.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.9b03481
|
| 25) | Ahuja, P., Molayem, M., Gadre, S.R. (2019). Electrostatics-Assisted Building-Up Procedure for Capturing Energy Minima of Metal Clusters: Test Case of Agn Clusters. Journal of Physical Chemistry A,
123 (36), 7872-7880.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.9b05601
|
| 26) | Anjalikrishna, P.K., Suresh, C.H., Gadre, S.R. (2019). Electrostatic Topographical Viewpoint of pi-Conjugation and Aromaticity of Hydrocarbons. Journal of Physical Chemistry A,
123 (46), 10139-10151.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.9b09056
|
| 27) | Meena, D.R., Gadre, S.R., Balanarayan, P. (2018). PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules. Computer Physics Communications,
224, 299-310. Google Scholar Citations,
ISSN(print/online): 0010-4655/1879-2944,
URL/DOI: http://dx.doi.org/10.1016/j.cpc.2017.12.002
|
| 28) | Pingale, S.S., Ware, A.P., Gadre, S.R. (2018). Unveiling electrostatic portraits of quinones in reduction and protonation states. Journal of Chemical Sciences,
130 (5), 1-14.
ISSN(print/online): 0974-3626/0973-7103 ,
URL/DOI: http://dx.doi.org/10.1007/s12039-018-1450-3
|
| 29) | Khire, S.S., Bartolotti, L.J., Gadre, S.R. (2018). Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules. Journal of Chemical Physics,
149 (6), 064112.
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.5036595
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| 30) | Patwardhan, B., Nagarkar, S.P., Gadre, S.R., Lakhotia, S.C., Katoch, V.M., Moher, D. (2018). A critical analysis of the ‘UGC-approved list of journals’. Current Science,
114 (6), 1299-1303. Google Scholar Citations,
ISSN(print/online): 0011-3891,
URL/DOI: http://dx.doi.org/10.18520/cs/v114/i06/1299-1303
|
| 31) | Khire, S.S., Sahu, N., Gadre, S.R. (2018). Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules. Journal of Chemical Sciences,
130 (11), 159.
ISSN(print/online): 0974-3626/0973-7103 ,
URL/DOI: http://dx.doi.org/10.1007/s12039-018-1568-3
|
| 32) | López, R., Rico, J.F., Ramírez, G., Ema, I., Zorrilla, D., Kumar, A., Yeole, S.D., Gadre, S.R. (2017). Topology of molecular electron density and electrostatic potential with DAMQT. Computer Physics Communications,
214, 207-215.
ISSN(print/online): 0010-4655/1879-2944,
URL/DOI: http://dx.doi.org/10.1016/j.cpc.2017.01.012
|
| 33) | Singh, G., Verma, R., Wagle, S., Gadre, S.R. (2017). Explicit hydration of ammonium ion by correlated methods employing molecular tailoring approach. Molecular Physics,
115 (21-22), 2708-2720. Google Scholar Citations,
ISSN(print/online): 0026-8976/1362-3028,
URL/DOI: http://dx.doi.org/10.1080/00268976.2017.1310326
|
| 34) | Singh, G., Nandi, A., Gadre, S.R. (2016). Breaking the bottleneck: Use of molecular tailoring approach for the estimation of binding energies at MP2/CBS limit for large water clusters. Journal of Chemical Physics,
144 (10), 104102. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.4943115
|
| 35) | Sahu, N., Gadre, S.R. (2016). Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach. Journal of Chemical Physics,
144 (11), 114113. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.4943966
|
| 36) | Kumar, A., Gadre, S.R. (2016). Exploring the gradient paths and zero flux surfaces of molecular electrostatic potential. Journal of Chemical Theory and Computation,
12 (4), 1705-1713. Google Scholar Citations,
ISSN(print/online): 1549-9618/1549-9626,
URL/DOI: http://dx.doi.org/10.1021/acs.jctc.6b00073
|
| 37) | Sahu, N., Singh, G., Nandi, A., Gadre, S.R. (2016). Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters. Journal of Physical Chemistry A,
120 (28), 5706-5714.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.6b04519
|
| 38) | Sahu, N., Gadre, S.R. (2015). Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level. Journal of Chemical Physics,
142 (1), 014107. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.4905004
|
| 39) | Kumar, A., Gadre, S.R. (2015). On the electrostatic nature of electrides. Physical Chemistry Chemical Physics,
17 (22), 15030-15035. Google Scholar Citations,
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/10.1039/C5CP02112J
|
| 40) | Kumar, A., Gadre, S.R., Chenxia, X., Tianlv, X., Kirk, S.R., Jenkins, S. (2015). Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters. Physical Chemistry Chemical Physics,
17 (23), 15258-15273. Google Scholar Citations,
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/10.1039/C5CP01039J
|
| 41) | Sahu, N., Khire, S.S., Gadre, S.R. (2015). Structures, energetics and vibrational spectra of (H2O)32 clusters: a journey from model potentials to correlated theory. Molecular Physics,
113 (19-20), 2970-2979. Google Scholar Citations,
ISSN(print/online): 0026-8976/1362-3028,
URL/DOI: http://dx.doi.org/10.1080/00268976.2015.1062150
|
| 42) | Kumar, A., Yeole, S.D., Gadre, S.R., López, R., Rico, J.F., Ramírez, G., Ema, I., Zorrilla, D. (2015). DAMQT 2.1. 0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules. Journal of Computational Chemistry,
36 (31), 2350-2359. Google Scholar Citations,
ISSN(print/online): 0192-8651/1096-987X,
URL/DOI: http://dx.doi.org/10.1002/jcc.24212
|
| 43) | Kumar, A., Gadre, S.R., Mohan, N., Suresh, C.H. (2014). Lone pairs: An electrostatic viewpoint. Journal of Physical Chemistry A,
118 (2), 526-532. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp4117003
|
| 44) | Sahu, N., Gadre, S.R. (2014). Molecular tailoring approach: A route for ab Initio treatment of large clusters. Accounts of Chemical Research,
47 (9), 2739-2747. Google Scholar Citations,
ISSN(print/online): 0001-4842/1520-4898,
URL/DOI: http://dx.doi.org/10.1021/ar500079b
|
| 45) | Singh, G., Gadre, S.R. (2014). Electrostatics and tailoring for aggregation of small linear molecules : An ab initio study. Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry,
53, 1019-1030. Google Scholar Citations,
ISSN(print/online): 0376-4710/0975-0975,
URL/DOI: http://nopr.niscair.res.in/bitstream/123456789/29256/2/IJCA%2053A%288-9%29%201019-1030.pdf
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| 46) | Sahu, N., Gadre, S.R., Rakshit, A., Bandyopadhyay, P., Miliordos, E., Xantheas, S.S. (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. Journal of Chemical Physics,
141 (16), 164304. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.4897535
|
| 47) | Gadre, S.R., Yeole, S.D., Sahu, N. (2014). Quantum chemical investigations on molecular clusters. Chemical Reviews,
114 (24), 12132-12173. Google Scholar Citations,
ISSN(print/online): 0009-2665 /1520-6890,
URL/DOI: http://dx.doi.org/10.1021/cr4006632
|
| 48) | Yeole, S.D., Sahu, N., Gadre, S.R. (2013). High-Level ab Initio Investigations on Structures and Energetics of N2O Clusters. Journal of Physical Chemistry A,
117 (36), 8591-8598. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp402649y
|
| 49) | Sahu, N., Yeole, S.D., Gadre, S.R. (2013). Appraisal of molecular tailoring approach for large clusters. Journal of Chemical Physics,
138 (10), 104101. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.4793706
|
| 50) | Sarmah, S., Guha, A.K., Phukan, A.K., Kumar, A., Gadre, S.R. (2013). Stabilization of Si(0) and Ge(0) compounds by different Silylenes and Germylenes: A density functional and molecular electrostatic study. Dalton Transactions,
42, 13200-13209. Google Scholar Citations,
ISSN(print/online): 1477-9226/1477-9234,
URL/DOI: http://dx.doi.org/10.1039/C3DT50926E
|
| 51) | Mohan, N., Suresh, C.H., Kumar, A., Gadre, S.R. (2013). Molecular electrostatics for probing lone pair–π interactions. Physical Chemistry Chemical Physics,
15 (42), 18401-18409. Google Scholar Citations,
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/10.1039/C3CP53379D
|
| 52) | Sahu, N., Singh, G., Gadre, S.R. (2013). Exploring structures and energetic of large OCS clusters by correlated methods. Journal of Physical Chemistry A,
117 (42), 10964-10972. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp408311c
|
| 53) | Rahalkar, A.P., Yeole, S.D., Gadre, S.R. (2012). Acetylene aggregates via cluster-building algorithm and molecular tailoring approach. Theoretical Chemistry Accounts,
131 (2), 1-7. Google Scholar Citations,
ISSN(print/online): 1432-881X/1432-2234,
URL/DOI: http://dx.doi.org/10.1007/s00214-012-1095-0
|
| 54) | Yeole, S.D., Sahu, N., Gadre, S.R. (2012). Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm. Physical Chemistry Chemical Physics,
14 (21), 7718-7723. Google Scholar Citations,
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/10.1039/C2CP23761J
|
| 55) | Furtado, J.P., Rahalka, A.P., Shanke, S., Bandyopadhyay, P., Gadre, S.R. (2012). Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring. Journal of Physical Chemistry Letters,
3 (16), 2253-2258. Google Scholar Citations,
ISSN(print/online): 1948-7185,
URL/DOI: http://dx.doi.org/10.1021/jz300663u
|
| 56) | Yeole, S.D., López, R., Gadre, S.R. (2012). Rapid topography mapping of scalar fields: Large molecular clusters. Journal of Chemical Physics,
137 (7), 74116. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.4746243
|
| 57) | Khedkar, J.K., Deshmukh, M.M., Gadre, S.R., Gejji, S.P. (2012). Hydrogen bond energies and cooperativity in substituted calix[n]arenes (n=4, 5). Journal of Physical Chemistry A,
116 (14), 3739-3744. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp3006519
|
| 58) | Jabgunde, A.M., Yeole, S.D., Sanap, S.P., Gadre, S.R., Dhavale, D.D. (2012). Studies toward Oxyacetamide-Linked RNA Analogues: Synthesis and Conformation of a Modified Dinucleoside. Synthesis,
44 (14), 2277-2286. Google Scholar Citations,
ISSN(print/online): 0039-7881/1437-210X,
URL/DOI: http://dx.doi.org/10.1055/s-0031-1289783
|
| 59) | Rahalkar, A.P., Gadre, S.R. (2012). Tailoring approach for obtaining molecular orbitals for large systems. Journal of Chemical Sciences,
124 (1), 149-158. Google Scholar Citations,
ISSN(print/online): 0974-3626/0973-7103 ,
URL/DOI: http://dx.doi.org/10.1007/s12039-011-0202-4
|
| 60) | Yeole, S.D., Gadre, S.R. (2011). Molecular cluster building algorithm: Electrostatic guidelines and molecular tailoring approach. Journal of Chemical Physics,
134 (8), 084111. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.3556819
|
| 61) | Rahalkar, A.P., Mishra, B.K., Ramanathan, V., Gadre, S.R. (2011). "Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach. Theoretical Chemistry Accounts,
130 (2-3), 491-500. Google Scholar Citations,
ISSN(print/online): 1432-881X/1432-2234,
URL/DOI: http://dx.doi.org/10.1007/s00214-011-1029-2
|
| 62) | Yeole, S.D., Gadre, S.R. (2011). Topography of Scalar Fields: Molecular Clusters and π-Conjugated Systems. Journal of Physical Chemistry A,
115 (45), 12769-12779. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp2038976
|
| 63) | Deshmukh, M.M., Bartolotti, L.J., Gadre, S.R. (2011). Intramolecular hydrogen bond energy and cooperative interactions in α‐, β‐, and γ‐cyclodextrin conformers. Journal of Computational Chemistry,
32 (14), 2996-3004. Google Scholar Citations,
ISSN(print/online): 0192-8651/1096-987X,
URL/DOI: http://dx.doi.org/10.1002/jcc.21881
|
Publications Before 2011 |
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| 64) | Mahadevi, A.S., Rahalkar, A.P., Gadre, S.R., Sastry, G.N. (2010). Ab initio investigation of benzene clusters: Molecular tailoring approach. Journal of Chemical Physics,
133 (16), 164308. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.3494536
|
| 65) | Yeole, S.D., Gadre, S.R. (2010). On the applicability of fragmentation methods to conjugated π systems within density functional framework. Journal of Chemical Physics,
132 (9), 94102. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.3324702
|
| 66) | Rahalkar, A.P., Katouda, M., Gadre, S.R., Nagase, S. (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), 2405-2418. Google Scholar Citations,
ISSN(print/online): 0192-8651/1096-987X,
URL/DOI: http://dx.doi.org/10.1002/jcc.21533
|
| 67) | Gadre, S.R., Jovan Jose, K.V., Rahalkar, A.P. (2010). Molecular tailoring approach for exploring structures, energetics and properties of clusters. Journal of Chemical Sciences,
122 (1), 47-56. Google Scholar Citations,
ISSN(print/online): 0974-3626/0973-7103 ,
URL/DOI: http://dx.doi.org/10.1007/s12039-010-0004-0
|
| 68) | Sayyed, F.B., Suresh, C.H., Gadre, S.R. (2010). Appraisal of Through-Bond and Through-Space Substituent Effects via Molecular Electrostatic Potential Topography. Journal of Physical Chemistry A,
114 (46), 12330-12333. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp107689z
|
| 69) | Jovan Jose, K.V., Gadre, S.R. (2009). Ab initio study on (CO2)n clusters via electrostatics- and molecular tailoring-based algorithm. International Journal of Quantum Chemistry,
109 (10), 2238-2247. Google Scholar Citations,
ISSN(print/online): 0020-7608/1097-461X,
URL/DOI: http://dx.doi.org/10.1002/qua.22110
|
| 70) | Day, G.M., Cooper, T.G., Cruz-Cabeza, A.J., Hejczyk, K.E., Ammon, H.L., Boerrigter, S.X., Tan, J.S., Della Valle, R.G., Venuti, E., Jose, J., Gadre, S.R. (2009). Significant progress in predicting the crystal structures of small organic molecules- A report on the fourth blind test. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials,
65 (2), 107-125. Google Scholar Citations,
ISSN(print/online): 2052-5192/2052-5206,
URL/DOI: http://dx.doi.org/10.1107/S0108768109004066
|
| 71) | Roy, D.K., Balanarayan, P., Gadre, S.R. (2009). Signatures of molecular recognition from the topography of electrostatic potential. Journal of Chemical Sciences,
121 (5), 815-821. Google Scholar Citations,
ISSN(print/online): 0974-3626/0973-7103 ,
URL/DOI: http://dx.doi.org/10.1007/s12039-009-0097-5
|
| 72) | Deshmukh, M.M., Gadre S.R. (2009). Estimation of N−H···O═C Intramolecular Hydrogen Bond Energy in Polypeptides. Journal of Physical Chemistry A,
113 (27), 7927-7932. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp9031207
|
| 73) | Kavathekar, R., Khire, S., Ganesh, V., Rahalkar, A.P., Gadre, S.R. (2009). WebMTA: A web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach. Journal of Computational Chemistry,
30 (7), 1167-1173. Google Scholar Citations,
ISSN(print/online): 0192-8651/1096-987X,
URL/DOI: http://dx.doi.org/10.1002/jcc.21132
|
| 74) | Prakash, M., Subramanian, V., Gadre, S.R. (2009). Stepwise Hydration of Protonated Carbonic Acid: A Theoretical Study. Journal of Physical Chemistry A,
113 (44), 12260-12275. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp904576u
|
| 75) | Jovan Jose, K.V., Gadre, S.R. (2008). An ab initio investigation on (CO 2) n and CO 2 (Ar) m clusters: Geometries and IR spectra. Journal of Chemical Physics,
128 (12), 124310. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.2838202
|
| 76) | Deshmukh, M.M., Bartolotti, L.J., Gadre, S.R. (2008). Intramolecular hydrogen bonding and cooperative interactions in carbohydrates via the molecular tailoring approach. Journal of Physical Chemistry A,
112 (2), 312-321. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp076316b
|
| 77) | Jayapal, P., Sundararajan, M., Rajaraman, G., Venuvanalingam, P., Kalagi, R., Gadre, S.R. (2008). Is corannulene a better diene or dienophile? A DFT analysis. Journal of Physical Organic Chemistry,
21 (2), 146-154. Google Scholar Citations,
ISSN(print/online): 0894-3230/1099-1395,
URL/DOI: http://dx.doi.org/10.1002/poc.1299
|
| 78) | Deshmukh, M.M., Gadre, S.R., Tonner, R., Frenking, G. (2008). Molecular electrostatic potentials of divalent carbon(0) compounds. Physical Chemistry Chemical Physics,
10 (17), 2298-2301. Google Scholar Citations,
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/10.1039/B803068E
|
| 79) | Kulkarni, A.D., Gadre, S.R., Nagase, S. (2008). Quantum chemical and electrostatic studies of anionic water clusters, (H2O)n. Journal of Molecular Structure: THEOCHEM,
851 (1-3), 213-219. Google Scholar Citations,
ISSN(print/online): 0166-1280/1872-7999,
URL/DOI: http://dx.doi.org/10.1016/j.theochem.2007.11.019
|
| 80) | Elango, M., Subramanian, V., Rahalkar, A.P., Gadre, S.R., Sathyamurthy, N. (2008). Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach. Journal of Physical Chemistry A,
112 (33), 7699-7704. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp802723e
|
| 81) | Ganesh, V., Kavathekar, R., Rahalkar, A., Gadre, S.R. (2008). WebProp: Web Interface for Ab Initio calculation of molecular one-electron properties. Journal of Computational Chemistry,
29 (3), 488-495. Google Scholar Citations,
ISSN(print/online): 0192-8651/1096-987X,
URL/DOI: http://dx.doi.org/10.1002/jcc.20802
|
| 82) | Rahalkar, A.P., Ganesh, V., Gadre, S.R. (2008). Enabling ab initio Hessian and frequency calculations of large molecules. Journal of Chemical Physics,
129 (23), 234101. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.2978387
|
| 83) | Jovan Jose, K.V., Gadre, S.R. (2008). Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li)n clusters. Journal of Chemical Physics,
129 (16), 164314. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.2993169
|
| 84) | Roy, D., Balanarayan, P., Gadre, S.R. (2008). An appraisal of Poincaré–Hopf relation and application to topography of molecular electrostatic potentials. Journal of Chemical Physics,
129 (17), 174103. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.2999558
|
| 85) | Suresh, C.H., Alexander, P., Vijayalakshmi, K.P., Sajith, P.K., Gadre, S.R. (2008). Use of molecular electrostatic potential for quantitative assessment of inductive effect. Physical Chemistry Chemical Physics,
10 (43), 6492-6499. Google Scholar Citations,
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/10.1039/B809561B
|
| 86) | Mishra, B.K., Bajpai, V.K., Ramanathan, V., Gadre, S.R., Sathyamurthy, N. (2008). Cation-π interaction: To stack or to spread . Molecular Physics,
106 (12-13), 1557-1566. Google Scholar Citations,
ISSN(print/online): 0026-8976/1362-3028,
URL/DOI: http://dx.doi.org/10.1080/00268970802175290
|
| 87) | Jovan, K.V.J., Gadre, S.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. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.2752159
|
| 88) | Suresh, C.H., Gadre, S.R. (2007). Electrostatic potential minimum of the aromatic ring as a measure of substituent constant . Journal of Physical Chemistry A,
111 (4), 710-714. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp066917n
|
| 89) | Balanarayan, P., Kavathekar, R., Gadre, S.R. (2007). Electrostatic potential topography for exploring electronic reorganizations in 1,3 dipolar cycloadditions. Journal of Physical Chemistry A,
111 (14), 2733-2738. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp067247o
|
| 90) | Deshmukh, M.M., Suresh, C.H., Gadre, S.R. (2007). Intramolecular hydrogen bond Energy In Polyhydroxy Systems: A critical comparison between molecular Tailoring and Isodesmic reaction Approaches . Journal of Physical Chemistry A,
111 (28), 6472-6480. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp071337r
|
| 91) | Balanarayan, P., Gadre, S.R. (2006). Atoms in molecules in momentum space: A Hirshfeld partitioning of electron momentum densities. Journal of Chemical Physics,
124 (20), 204113. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.2198531
|
| 92) | Balanarayan, P., Gadre, S.R. (2006). Can ring strain be realized in momentum Space?. Journal of the American Chemical Society,
128 (33), 10702-10706. Google Scholar Citations,
ISSN(print/online): 0002-7863/1520-5126,
URL/DOI: http://dx.doi.org/10.1021/ja056883h
|
| 93) | Patel, D.S., Daga, P., Bharatam, P.V., Dongare, R.K., Gadre, S.R. (2006). Molecular Electrostatic Potential (MESP) studies on the anti-hyperglycemic agents - 2,5-dihydroxyquinones. Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry,
45 (1), 13-20. Google Scholar Citations,
ISSN(print/online): 0376-4710/0975-0975,
URL/DOI: http://nopr.niscair.res.in/bitstream/123456789/19946/1/IJCA%2045A%281%29%2013-20.pdf
|
| 94) | Gadre, S.R., Ganesh. V. (2006). Molecular tailoring approach : Towards PC-based ab initio treatment of large molecules . Journal of Theoretical and Computational Chemistry,
5 (4), 835-855. Google Scholar Citations,
ISSN(print/online): 0219-6336/1793-6888,
URL/DOI: http://dx.doi.org/10.1142/S021963360600260X
|
| 95) | Ganesh, V., Dongare. R.K., Balanarayan, P., Gadre, S.R. (2006). Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies. Journal of Chemical Physics,
125 (10), 104109. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.2339019
|
| 96) | Deshmukh, M.M., Gadre, S.R., Bartolotti, L.J. (2006). Estimation of intramolecular hydrogen bonding via molecular tailoring approach. Journal of Physical Chemistry A,
110 (45), 12519-12523. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp065836o
|
| 97) | Lakshmi, B., Samuelson, A.G., Jose, K.V.J., Gadre, S.R., Arunan, E. (2005). Is there a hydrogen bond radius? Evidence from microwave spectroscopy, neutron scattering and x-ray diffraction results. New Journal of Chemistry,
29 (2), 371-377. Google Scholar Citations,
ISSN(print/online): 1144-0546/1369-9261,
URL/DOI: http://dx.doi.org/10.1039/B411815D
|
| 98) | Balanarayan, P., Gadre, S.R. (2005). Topography of molecular scalar fields. II. An appraisal of the hierarchy principle for electron momentum densities. Journal of Chemical Physics,
122 (16), 164108. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.1883168
|
| 99) | Balanarayan, P., Gadre, S.R. (2005). Why are carborane acids so acidic? An electrostatic interpretation of Brønsted acid strengths. Inorganic Chemistry,
44 (26), 9613-9615. Google Scholar Citations,
ISSN(print/online): 0020-1669/1520-510X,
URL/DOI: http://dx.doi.org/10.1021/ic051347b
|
| 100) | Pramanik, A., Kalagi, R.P., Barge, V.J., Gadre, S.R. (2005). Adsorption of water on sodium chloride surfaces: electrostatics – guided ab initio studies. Theoretical Chemistry Accounts,
114 (1-3), 129-136. Google Scholar Citations,
ISSN(print/online): 1432-881X/1432-2234,
URL/DOI: http://dx.doi.org/10.1007/s00214-005-0653-0
|
| 101) | Gadre, S.R., Deshmukh, M.M., Chakraborty, T. (2004). Electrostatics-guided ab initio studies on weakly bonded complexes of substituted naphthalenes. Chemical Physics Letters,
384 (4-6), 350-356. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/j.cplett.2003.11.099
|
| 102) | Gadre, S.R. Kulkarni A.D., Babu, K., Gadre, S.R., Bartolotti, L.J. (2004). Exploring hydration patterns of aldehydes and amides : Ab initio investigations . Journal of Physical Chemistry A,
108 (13), 2492-2498. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp0368886
|
| 103) | Kulkarni, A.D., Ganesh, V., Gadre, S.R. (2004). Many body interaction analysis: Algorithm development and applications to large molecular clusters. Journal of Chemical Physics,
121 (11), 5043-5050. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.1780156
|
| 104) | Deshmukh, M.M., Sastry, N.V., Gadre, S.R. (2004). Molecular interpretation of water structuring and destructuring effect : Hydration of alkanediols. Journal of Chemical Physics,
121 (24), 12402-12410. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.1819892
|
| 105) | Gadre, S.R., Deshmukh, M.M., Kalagi, R.P. (2004). Quantum chemical investigations on explicit molecular hydration . ChemInform,
37 (20), 709. Google Scholar Citations,
ISSN(print/online): 0931-7597/1522-2667,
URL/DOI: http://dx.doi.org/10.1002/chin.200620274
|
| 106) | Phukan, A.K., Kalagi, R.P., Gadre, S.R., Jemmis, E.D. (2004). Structure, reactivity and aromaticity of acenes and their BN analogs : A density functional and electrostatic investigation . Inorganic Chemistry,
43 (19), 5824-5832. Google Scholar Citations,
ISSN(print/online): 0020-1669/1520-510X,
URL/DOI: http://dx.doi.org/10.1021/ic049690o
|
| 107) | Babu, K., Ganesh, V., Gadre, S.R., Ghermani, N.E. (2004). Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals . Theoretical Chemistry Accounts,
111 (2-6), 255-263. Google Scholar Citations,
ISSN(print/online): 1432-881X/1432-2234,
URL/DOI: http://dx.doi.org/10.1007/s00214-003-0531-6
|
| 108) | Babu, K., Gadre, S.R. (2003). Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach. Journal of Computational Chemistry,
24 (4), 484-495. Google Scholar Citations,
ISSN(print/online): 0192-8651/1096-987X,
URL/DOI: http://dx.doi.org/10.1002/jcc.10206
|
| 109) | Balanarayan, P., Gadre, S.R. (2003). Topography of molecular scalar fields. I. Algorithm and Poincaré-Hopf relation . Journal of Chemical Physics,
119 (10), 5037-5043. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.1597652
|
| 110) | Mehta, G., Singh, S.R., Balanarayan, P., Gadre, S.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), 2297-2300. Google Scholar Citations,
ISSN(print/online): 1523-7060/1523-7052,
URL/DOI: http://dx.doi.org/10.1021/ol026005d
|
| 111) | Sundararajan, K., Sankaran, K., Vishwanathan, K.S., Kulkarni, A.D., Gadre, S.R. (2002). H-π complexes of acetylene-ethylene: a matrix isolation and computational Study. Journal of Physical Chemistry A,
106 (8), 1504-1510. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp012457g
|
| 112) | Das, A., Mahato, A.A., Nandi, C.K., Chakraborty, T., Gadre, S.R., Gokhale, N.A. (2002). Exciplex emission from the dimer of naphthalene & 2-cyanonphthalene in a supersonic jet . Physical Chemistry Chemical Physics,
4 (11), 2162-2168. Google Scholar Citations,
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/10.1039/B200124C
|
| 113) | Sundarajan, K., Viswanathan, K.S., Kulkarni, A.D., Gadre, S.R. (2002). H⋯ π complexes of acetylene–benzene: a matrix isolation and computational study. Journal of Molecular Structure,
613 (1-3), 209-222. Google Scholar Citations,
ISSN(print/online): 0022-2860/1872-8014,
URL/DOI: http://dx.doi.org/10.1016/S0022-2860(02)00180-1
|
| 114) | Suresh, C.H., Koga, N., Gadre, S.R. (2001). Revisiting Markovnikov addition to alkenes via molecular electrostatic potential. The Journal of Organic Chemistry,
66 (21), 6883-6890. Google Scholar Citations,
ISSN(print/online): 0022-3263/1520-6904,
URL/DOI: http://dx.doi.org/10.1021/jo010063f
|
| 115) | Maheshwary, S., Patel, N., Sathyamurthy, N., Kulkarni, A.D., Gadre, S.R. (2001). Structure and stability of water clusters (H2O)n, n= 8 - 20: an ab initio investigation. Journal of Physical Chemistry A,
105 (46), 10525-10537. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp013141b
|
| 116) | Limaye, A.C., Gadre, S.R. (2001). UNIVIS-2000: An indigenously developed comprehensive visualization package. Current Science,
80 (10), 1296-1301. Google Scholar Citations,
ISSN(print/online): 0011-3891,
URL/DOI: http://repository.ias.ac.in/86941/1/86941.pdf
|
| 117) | Pingale, S.S., Gadre, S.R. (2001). Polarization-corrected molecular electrostatic potential for the cation binding problem. Chemical Physics Letters,
340 (5), 604-610. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/S0009-2614(01)00456-0
|
| 118) | Gejji, S.P., Gadre, S.R., Barge, V.J. (2001). Theoretical investigation on structure, electrostatic potential and vibrational frequencies of diglyme and Li+-(diglyme) conformers . Chemical Physics Letters,
344 (5-6), 527-535. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/S0009-2614(01)00824-7
|
| 119) | Sivanesan, K.B.D. Gadre, S.R., Subramanian, V., Ramasami, T. (2000). Does a stacked base pair hydrate better than a hydrogen bonded one? : an ab initio study. Journal of Physical Chemistry A,
104 (46), 10887-10894. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp0016986
|
| 120) | Gadre, S.R., Babu, K., Rendell, A.P. (2000). Electrostatics for exploring hydration patterns of molecules: 3. Uracil. Journal of Physical Chemistry A,
104 (39), 8976-8982. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp001146n
|
| 121) | Suresh, C.H., Koga, N., Gadre, S.R. (2000). Molecular electrostatic potential and electron density topography: structure and reactivity of (substituted arene) Cr(CO3) complexes. Organometallics,
19 (16), 3008-3015. Google Scholar Citations,
ISSN(print/online): 0276-7333/1520-6041,
URL/DOI: http://dx.doi.org/10.1021/om990694o
|
| 122) | Gadre, S.R., Kulkarni, A.D. (2000). Molecular electrostatics for exploring hydration patterns of molecules: 2-Formamide. Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry,
39 (1-3), 50-59. Google Scholar Citations,
ISSN(print/online): 0376-4710/0975-0975,
URL/DOI: http://nopr.niscair.res.in/bitstream/123456789/25777/1/IJCA%2039A%2801-03%29%2050-59.pdf
|
| 123) | Suresh, C.H., Gadre, S.R. (1999). Clar's aromatic sextet theory revisited via molecular electrostatic potential topography. The Journal of Organic Chemistry,
64 (7), 2505-2512. Google Scholar Citations,
ISSN(print/online): 0022-3263/1520-6904,
URL/DOI: http://dx.doi.org/10.1021/jo990050q
|
| 124) | Gadre, S.R., Bhadane, P.K. (1999). Electrostatics in chemistry. 1 Basic principles. Resonance,
4 (2), 8-19.
ISSN(print/online): 0971-8044/0973-712X.
|
| 125) | Gadre, S.R., Bhadane, P.K. (1999). Electrostatics in chemistry. 2 electrostatic potentials of atoms, ions and molecules. Resonance,
4 (5), 40.
ISSN(print/online): 0971-8044/0973-712X.
|
| 126) | Gadre, S.R., Bhadane, P.K. (1999). Electrostatics in chemistry.3 molecular electrostatic potential:visualization and topography. Resonance,
4 (7), 14.
ISSN(print/online): 0971-8044/0973-712X.
|
| 127) | Gadre, S.R., Bhadane, P.K. (1999). Molecular electrostatics for exploring complexes of carbonyl compounds with hydrogen fluoride. Journal of Physical Chemistry A,
103 (18), 3512-3517. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp984541a
|
| 128) | Gadre, S.R., Bhadane, P.K. (1999). Electrostatics in chemistry. Resonance,
4 (7), 14-23. Google Scholar Citations,
ISSN(print/online): 0971-8044/0973-712X,
URL/DOI: http://dx.doi.org/10.1007/BF02839010
|
| 129) | Gejji, S.P., Suresh, C.H., Babu, K., Gadre, S.R. (1999). Ab initio structure and vibrational frequencies of (CF3SO2)(2)N-Li+ ion pairs. Journal of Physical Chemistry A,
103 (37), 7474-7480. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp984474k
|
| 130) | Gadre, S.R., Pingale, S.S. (1998). Co-operative electrostatics for understanding crown ether hydration patterns. Current Science,
75 (11), 1162-1166. Google Scholar Citations,
ISSN(print/online): 0011-3891,
URL/DOI: http://repository.ias.ac.in/86937/1/86937.pdf
|
| 131) | Gadre, S., Pundlik, S., Limaye, A., Rendell, A. (1998). Electrostatic investigation of metal cation binding to DNA bases and base pairs. Chemical Communications,
(5), 573-574. Google Scholar Citations,
ISSN(print/online): 1359-7345/1364-548X,
URL/DOI: http://dx.doi.org/10.1039/A708372F
|
| 132) | Mehta, G., Ravikrishna, C., Gadre, S.R., Suresh, C.H., Kalyanaraman, P., Chandrasekhar, J. (1998). Face selectivity in electrophilic additions to methylenenoranoutanes: relative importance of through-space, through-bond and electrostatic interactions. Chemical Communications,
(9), 975-976. Google Scholar Citations,
ISSN(print/online): 1359-7345/1364-548X,
URL/DOI: http://dx.doi.org/10.1039/A802089B
|
| 133) | Suresh, C.H., Gadre, S.R. (1998). Novel electrostatic approach to substituent constants: doubly substituted benzenes. Journal of the American Chemical Society,
120 (28), 7049-7055. Google Scholar Citations,
ISSN(print/online): 0002-7863/1520-5126,
URL/DOI: http://dx.doi.org/10.1021/ja973105j
|
| 134) | Gadre, S.R., Bhadane, P.K. (1998). Complexes of ammonia with propane and cyclopropane: electrostatic guidelines for ab initio treatment. Theoretical Chemistry Accounts,
100 (5-6), 300-306. Google Scholar Citations,
ISSN(print/online): 1432-881X/1432-2234,
URL/DOI: http://dx.doi.org/10.1007/s002140050390
|
| 135) | Gadre, S.R., Pingale, S.S. (1998). Polarization-corrected electrostatic potential for probing cation binding patterns of molecules. Journal of the American Chemical Society,
120 (28), 7056-7062. Google Scholar Citations,
ISSN(print/online): 0002-7863/1520-5126,
URL/DOI: http://dx.doi.org/10.1021/ja971544c
|
| 136) | Pingale, S.S., Gadre, S.R., Bartolotti, L.J. (1998). Electrostatic insights into the molecular hydration process: a case study of crown ethers. Journal of Physical Chemistry A,
102 (49), 9987-9992. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp982444b
|
| 137) | Suresh, C.H., Gadre, S.R., Gejji, S.P. (1998). Theoretical studies on the structure of M+BF4- ion pairs M = Li+, NH4+: the role of electrostatics and electron correlation. Theoretical Chemistry Accounts,
99 (3), 151-157. Google Scholar Citations,
ISSN(print/online): 1432-881X/1432-2234,
URL/DOI: http://dx.doi.org/10.1007/s002140050317
|
| 138) | Kulkarni, S.A., Gadre, S.R. (1997). How reliable are topographical characteristics of Hartree-Fock level molecular electron momentum densities. Chemical Physics Letters,
274 (1-3), 255-263. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/S0009-2614(97)00641-6
|
| 139) | Bhattacharjee, A.K., Pundlik, S.S., Gadre, S.R. (1997). Confrmational and electrostatic properties of naphthazarin, juglone and naphthaquinone: an ab initio theoretical study. Cancer Investigation,
15 (6), 531-541. Google Scholar Citations,
ISSN(print/online): 0735-7907/1532-4192,
URL/DOI: http://dx.doi.org/10.3109/07357909709047594
|
| 140) | Gadre, S.R., Suresh, C.H. (1997). Electronic perturbations of the aromatic nucleus: Hammett constants and electrostatic potential topography. The Journal of Organic Chemistry,
62 (8), 2625-2627. Google Scholar Citations,
ISSN(print/online): 0022-3263/1520-6904,
URL/DOI: http://dx.doi.org/10.1021/jo961679l
|
| 141) | Gadre, S.R., Bhadane, P.K. (1997). Structure and stability of DNA base trimers: an electrostatic approach. Journal of Physical Chemistry B,
101 (46), 9657-9662. Google Scholar Citations,
ISSN(print/online): 1520-6106/1520-5207,
URL/DOI: http://dx.doi.org/10.1021/jp972491o
|
| 142) | Gadre, S.R., Bhadane, P.K. (1997). Patterns in hydrogen bonding via electrostatic potential topography. Journal of Chemical Physics,
107 (14), 5625-5626. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.475150
|
| 143) | Gadre, S.R., Pundlik, S.S. (1997). Complementary Electrostatics for the Study of DNA Base-Pair Interactions. Journal of Physical Chemistry B,
101 (16), 3298-3303. Google Scholar Citations,
ISSN(print/online): 1520-6106/1520-5207,
URL/DOI: http://dx.doi.org/10.1021/jp9640641
|
| 144) | Gejji, S.P., Suresh, C.H., Bartolotti, L.J., Gadre, S.R. (1997). Electrostatic potential as a harbinger of cation coordination: CF3SO3-ion as a model example. Journal of Physical Chemistry A,
101 (31), 5678-5686. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/jp9637441
|
| 145) | Kulkarni, S.A., Gadre, S.R. (1996). Electron localization in molecules: a comparative study of scalar fields. Journal of Molecular Structure: THEOCHEM,
361 (1), 83-91. Google Scholar Citations,
ISSN(print/online): 0166-1280/1872-7999,
URL/DOI: http://dx.doi.org/10.1016/0166-1280(95)04306-3
|
| 146) | Jemmis, E.D., Subramanian, G., Sastry, G.N., Mehta, G., Shirsat, R.N., Gadre, S.R. (1996). Molecular electrostatic potential topographical studies on the structural motifs of C60. Journal of the Chemical Society, Perkin Transactions 2,
2 (11), 2343-2346. Google Scholar Citations,
ISSN(print/online): 1472-779X/1364-5471,
URL/DOI: http://dx.doi.org/10.1039/P29960002343
|
| 147) | Gadre, S.R., Bartolotti, L.J., Suresh, C.H. (1996). Steric enhancement of resonance: an electron localization perspective. Current Science,
71 (2), 130-134. Google Scholar Citations,
ISSN(print/online): 0011-3891,
URL/DOI: https://www.currentscience.ac.in/Volumes/71/02/0130.pdf
|
| 148) | Limaye, A.C., Inamdar, P.V., Dattawadkar, S.M., Gadre, S.R. (1996). Personal computer based visualization of three-dimensional scalar and vector fields: An application to molecular graphics. Journal of Molecular Graphics,
14 (1), 19-22. Google Scholar Citations,
ISSN(print/online): 0263-7855,
URL/DOI: http://dx.doi.org/10.1016/0263-7855(96)00019-7
|
| 149) | Gadre, S.R., Pingale, S.S. (1996). An electrostatic investigation: how polar are ionic surfactant hydrocarbon tails. Chemical Communications,
5, 595-596. Google Scholar Citations,
ISSN(print/online): 1359-7345/1364-548X,
URL/DOI: http://dx.doi.org/10.1039/CC9960000595
|
| 150) | Bhattacharya, A.K., Pundlik, S.S., Gadre, S.R. (1995). An ab initio topographical investigation on the molecular electrostatic potential of some chemical mutagens. Current Science,
69 (1), 58-62.
ISSN(print/online): 0011-3891,
URL/DOI: https://www.currentscience.ac.in/Volumes/69/01/0058.pdf
|
| 151) | Gadre, S.R., Kulkarni, S.A., Suresh, C.H., Shrivastava, I.H. (1995). Basis set dependence of molecular electrostatic potential topography: a case study of substituted benzenes. Chemical Physics Letters,
239 (4), 273-281. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(95)00473-H
|
| 152) | Chandra, A.K., Pal, S., Limaye, A.C., Gadre, S.R. (1995). Structure, energetics and bonding of diacetylene complexes with hydrogen fluoride. A theoretical investigation. Chemical Physics Letters,
247, 95-100. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(95)01175-4
|
| 153) | Luque, F.J., Gadre, S.R., Bhadane, P.K., Orozco, M. (1995). The effect of hydration on the molecular charge distribution of cations: an ab initio SCRF study. Chemical Physics Letters,
232 (5), 509-517. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(94)01403-I
|
| 154) | Gadre, S.R., Pundlik, S.S. (1995). Topographical analysis of electron density and molecular electrostatic potential for cyclopropa- and cyclobutabenzenes. Journal of the American Chemical Society,
117 (37), 9559-9563. Google Scholar Citations,
ISSN(print/online): 0002-7863/1520-5126,
URL/DOI: http://dx.doi.org/10.1021/ja00142a026
|
| 155) | Gadre, S.R.,Tapsa, A. (1994). Graphics visualization of molecular surfaces. Journal of Molecular Graphics,
12 (1), 45-48. Google Scholar Citations,
ISSN(print/online): 0263-7855,
URL/DOI: http://dx.doi.org/10.1016/0263-7855(94)80009-X
|
| 156) | Shrivastava, I.H., Gadre, S.R. (1994). Molecular electrostatic charge models: a topographical approach. International Journal of Quantum Chemistry,
49 (4), 397-407. Google Scholar Citations,
ISSN(print/online): 0020-7608/1097-461X,
URL/DOI: http://dx.doi.org/10.1002/qua.560490407
|
| 157) | Gadre, S.R., Pundlik, S.S., Shrivastava, I.H. (1994). A “critical” appraisal of electrostatic charge models for molecules. Proceedings of the Indian Academy of Sciences- Chemical Sciences,
106 (2), 303-314. Google Scholar Citations,
ISSN(print/online): 0253-4134,
URL/DOI: http://dx.doi.org/10.1007/BF02840752
|
| 158) | Limaye, A.C., Gadre, S.R. (1994). A general parallel solution to the integral transformation and MP2 energy eveluation on distributed memory parallel machines. Journal of Chemical Physics,
100 (2), 1303. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.466659
|
| 159) | Claxton, T.A., Shirsat, R.N., Gadre, S.R. (1994). Bonding and delocalization in C60 via topographical analysis of the electrostatic potential and electron density. Journal of the Chemical Society, Chemical Communications,
6, 731-732. Google Scholar Citations,
ISSN(print/online): 0022-4936,
URL/DOI: http://dx.doi.org/10.1039/C39940000731
|
| 160) | Jemmis, E.D., Subramanian, G., Srivastava, I.H., Gadre, S.R. (1994). Closo boranes, carboranes and silaboranes: a topographical study using electron density and molecular electrostatic potential. Journal of Physical Chemistry,
98 (26), 6445-6451. Google Scholar Citations,
ISSN(print/online): 0022-3654,
URL/DOI: http://dx.doi.org/10.1021/j100077a005
|
| 161) | Luque, F.J., Orozco, M., Bhadane, P.K., S. R., Gadre, S.R. (1994). Effect of solvation on the shapes, sizes and anisotropies of polyatomic anions via molecular electrostatic potential topology: an ab initio self consistent reaction field approach. Journal of Chemical Physics,
100 (9), 6718-726. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.467032
|
| 162) | Mehta, G., Gunasekaran, G., Gadre, S.R., Shirsat, R.N., Ganguly, B., Chandrasekhar, J. (1994). Electrophilic Additions to 7-Methylenenorbornenes and 7-Isopropylidenenorbornenes: Can Remote Substituents Swamp Electrostatic Control of π-face Selectivity?. The Journal of Organic Chemistry,
59 (8), 1953-1955. Google Scholar Citations,
ISSN(print/online): 0022-3263/1520-6904,
URL/DOI: http://dx.doi.org/10.1021/jo00087a001
|
| 163) | Gadre, S.R., Shirsat, R.N., Limaye, A.C. (1994). Molecular tailoring approach for simulation of electrostatic properties. Journal of Physical Chemistry,
98 (37), 9165-9169. Google Scholar Citations,
ISSN(print/online): 0022-3654,
URL/DOI: http://dx.doi.org/10.1021/j100088a013
|
| 164) | Mehta, G., Khan, F.A., Gadre, S.R., Shirsat, R.N., Ganguly, B., Chandrasekhar, J. (1994). Electrostatic vs. Orbital Control of Facial Selectivities in π Systems: Experimental and Theoretical Study of Electrophilic Additions to 7‐Isopropylidenenorbornanes. Angewandte Chemie,
33 (13), 1390-1392. Google Scholar Citations,
ISSN(print/online): 1433-7851/1521-3773,
URL/DOI: http://dx.doi.org/10.1002/anie.199413901
|
| 165) | Gadre, S.R., Shirsat, R.N. (1994). Comment on Computing molecular electrostatic potentials with the PRISM algorithm. Chemical Physics Letters,
218 (5-6), 593-594.
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(94)00008-5
|
| 166) | Mehta, G., Khan, F.A., Gadre, S.R., Shirsat, R.N., Ganguly, B., Chandrasekhar, J. (1994). Elektrostatisch oder Orbital-kontrollierte Seitendifferenzierung von π-Elektronensystemen: experimentelle und theoretische Untersuchung elektrophiler Additionen an 7-Isopropylidennorbonane. Angewandte Chemie,
106 (13), 1433-1435.
ISSN(print/online): 1433-7851/1521-3773,
URL/DOI: http://dx.doi.org/10.1002/ange.19941061317
|
| 167) | Shirsat, R.N., Limaye, A.C., Gadre, S.R. (1993). Development of a restricted Hartree-Fiock program INDMOL on PARAM: A highly parallel computer. Journal of Computational Chemistry,
14 (4), 445-451. Google Scholar Citations,
ISSN(print/online): 0192-8651/1096-987X,
URL/DOI: http://dx.doi.org/10.1002/jcc.540140408
|
| 168) | Gadre, S.R., Kulkarni, S.A. (1993). Momentum space investigation of C2v dissociation of water. Proceedings of the Indian Academy of Sciences- Chemical Sciences,
105 (2), 149-153. Google Scholar Citations,
ISSN(print/online): 0253-4134,
URL/DOI: http://dx.doi.org/10.1007/BF02867149
|
| 169) | Kulkarni, S.A., Gadre, S.R. (1993). On the topography of electron momentum densities of linear molecules. Zeitschrift fur Naturforschung A: A Journal of Physical Sciences,
48 (1-2), 145-150. Google Scholar Citations,
ISSN(print/online): 0932-0784/1865-7109,
URL/DOI: http://dx.doi.org/10.1515/zna-1993-1-233
|
| 170) | Kulkarni, S.A., Gadre, S.R. (1993). Probing chemical reactions in momentum space. Journal of the American Chemical Society,
115 (16), 7434-7438. Google Scholar Citations,
ISSN(print/online): 0002-7863/1520-5126,
URL/DOI: http://dx.doi.org/10.1021/ja00069a049
|
| 171) | Gadre, S.R., Sen, K.D. (1993). Radii of monopositive atomic ions. Journal of Chemical Physics,
99 (4), 3149. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.465173
|
| 172) | Luque, F.J., Orozco, M., Bhadane, P.K., Gadre, S.R. (1993). SCRF calculation of the effect of water on the topology of molecular electrostatic potential. Journal of Physical Chemistry,
97 (37), 9380-9384. Google Scholar Citations,
ISSN(print/online): 0022-3654,
URL/DOI: http://dx.doi.org/10.1021/j100139a021
|
| 173) | Gadre, S.R., Shrivastava, I.H. (1993). Topography driven electrostatic charge models for molecules. Chemical Physics Letters,
204 (3-4), 350-358. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(93)90021-R
|
| 174) | Gadre, S.R., Kölmel, C., Ehrig, M., Ahlrichs, R. (1993). Visualization of shapes of molecular anions. Zeitschrift fur Naturforschung A: A Journal of Physical Sciences,
48 (1-2), 137-140. Google Scholar Citations,
ISSN(print/online): 0932-0784/1865-7109,
URL/DOI: http://dx.doi.org/10.1515/zna-1993-1-231
|
| 175) | Gadre, S.R., Kulkarni, S.A., Pathak, R.K. (1993). Density‐based electron localization function via nonlocal density approximation. Journal of Chemical Physics,
98 (4), 3574-3576. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.464082
|
| 176) | Gadre, S.R., Kolmel. C., Shrivastava, I.H. (1992). Deriving chemical parameters from molecular electrostatic potential maps of molecular anions. Inorganic Chemistry,
31 (11), 2279-2281. Google Scholar Citations,
ISSN(print/online): 0020-1669/1520-510X,
URL/DOI: http://dx.doi.org/10.1021/ic00037a051
|
| 177) | Gadre, S.R., Kulkarni, S.A., Shrivastava, I.H. (1992). Molecular electrostatic potentials: a topographical study. Journal of Chemical Physics,
96, 5253-5260. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.462710
|
| 178) | Gadre, S.R., Bapat, S., Taspa, A., Shirsat, R.N. (1992). Moleecular electrostatics of [V10SO28]6- cluster: a graphics visualization study using PARAM. Current Science,
62 (12), 798-801. Google Scholar Citations,
ISSN(print/online): 0011-3891,
URL/DOI: https://www.currentscience.ac.in/Volumes/62/12/0798.pdf
|
| 179) | Shirsat, R.N., Bapat, S.V., Gadre, S.R. (1992). Molecular electrostatics: A comprehensive topographical approach. Chemical Physics Letters,
200 (4), 373-378. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(92)87006-B
|
| 180) | Kulkarni, S.A., Gadre, S.R., Pathak, R.K. (1992). Topographical view of molecular electron momentum densities. Physical Review A,
45 (7), 4399. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.45.4399
|
| 181) | Gadre, S.R., Bapat, S.V., Shrivastava, I.H. (1991). Computation of molecular electrostatic potential : An efficient algorithm and parallelization. Computers and Chemistry,
15 (3), 203-206. Google Scholar Citations,
ISSN(print/online): 0097-8485,
URL/DOI: http://dx.doi.org/10.1016/0097-8485(91)80003-5
|
| 182) | Gadre, S.R., Shrivastava, I.H. (1991). Shapes and sizes of molecular anions via topographical analysis of electrostatic potential. Journal of Chemical Physics,
94 (6), 4384. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.460625
|
| 183) | 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, 357-363. Google Scholar Citations,
ISSN(print/online): 0178-7683/1431-5866,
URL/DOI: http://dx.doi.org/10.1007/BF01426598
|
| 184) | Gadre, S.R., Limaye, A.C, Kulkarni, S.A. (1991). Some investigations on symmetry and extremal properties of molecular electron momentum densities. Journal of Chemical Physics,
94 (12), 8040-8046. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.460138
|
| 185) | Gadre, S.R., Kulkarni, S.A., Pathak, R.K. (1991). Reply to the comment on: Maximal and minimal characteristics of molecular electrostatic potentials: Some further extensions. Journal of Chemical Physics,
94 (12), 8639-8639. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.460055
|
| 186) | Gadre, S.R., Kulkarni, S.A., Shrivastava, I.H. (1990). Cross-entropy minimization for refinement of Gaussian basis-sets. Chemical Physics Letters,
166 (4), 445-451. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(90)85058-K
|
| 187) | Gadre, S.R., Bapat, S.V., Sundararajan, K., Shrivastava, I.H. (1990). A general parallel algorithm for the generation of molecular electrostatic potential maps. Chemical Physics Letters,
175 (4), 307-312. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(90)80115-T
|
| 188) | Gadre, S.R., Shrivastava, I.H., Kulkarni, S.A. (1990). Applications of rigorous bounds for efficient evaluation of molecular electrostatic potentials. Chemical Physics Letters,
170 (2), 271-276. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(90)87127-D
|
| 189) | Gadre, S.R., Pathak, R.K. (1990). Atomic and molecular diamagnetic susceptibilities from Compton scattering data. Journal of Chemical Physics,
92 (7), 4327-4330. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.457739
|
| 190) | Pathak, R.K., Gadre, S.R. (1990). Maximal and minimal characteristics of molecular electrostatic potentials. Journal of Chemical Physics,
93 (3), 1770-1773. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.459703
|
| 191) | Pathak, R.K., Kulkarni, S.A., Gadre, S.R. (1990). Momentum space atomic first-order density matrices and ‘‘exchange-only’’ correlation factors . Physical Review A,
42 (5), 2622. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.42.2622
|
| 192) | Gadre, S.R., Pathak, R.K. (1990). Nonexistence of local maxima in molecular electrostatic potential maps. Proceedings of the Indian Academy of Sciences- Chemical Sciences,
102 (2), 189-192. Google Scholar Citations,
ISSN(print/online): 0253-4134,
URL/DOI: http://dx.doi.org/10.1007/BF02860157
|
| 193) | Gadre, S.R., Kulkarni, S.A., Pathak, R.K. (1989). Reduced first-order density matrices and exchange-only correlation factors for closed-shell atomic systems. Physical Review A,
40 (8), 4224. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.40.4224
|
| 194) | Gadre, S.R., Kulkarni, S.A., Pathak, R.K. (1989). Rigorous bounds to molecular electron repulsion and electrostatic potential integrals. Journal of Chemical Physics,
91 (6), 3596. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.456892
|
| 195) | Gadre, S.R., Pathak, R.K. (1988). Bounds to electron-repulsion energies. Proceedings of the Indian Academy of Sciences- Chemical Sciences,
100 (6), 483-508. Google Scholar Citations,
ISSN(print/online): 0253-4134,
URL/DOI: http://dx.doi.org/10.1007/BF02841124
|
| 196) | Pathak, R.K., Gadre, S.R. (1988). Development of links between electron densities in complementary spaces. Portugalea Fisica,
19, 407.
|
| 197) | Gadre, S.R., Kulkarni, S.A., Shrivastava, I.H. (1988). Property-oriented basis-sets using cross-entropy minimzation. Portugalea Fisica,
19, 349.
|
| 198) | Gadre, S.R., Kulkarni, S.A., Shrivastava, I.H. (1988). Use of second-moment constraints for the refinement of determinantal wave functions. Physical Review A,
38 (1), 487-489.
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.38.487
|
| 199) | Chakravorty, S.J., Gadre, S.R. (1987). Coulomb energy, total X-ray scattering intensities and average electron densities. Chemical Physics Letters,
142 (3-4), 205-208. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(87)80923-5
|
| 200) | Gadre, S.R., Koga, T., Chakravorty, S.J. (1987). Nonlocal-density approximation for exploring kinetic energy anisotropies. Physical Review A,
36 (9), 4155-4162. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.36.4155
|
| 201) | Gadre, S.R., Bendale, R.D. (1987). Rigorous relationships among quantum mechanical kinetic energy and information entropies : upper and lower bounds. Physical Review A,
36 (4), 1932-1935. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.36.1932
|
| 202) | Gadre, S.R., Chakravorty, S.J. (1987). Use of a nonlocal density approximation for transformation from electron density to electron momentum density. Journal of Chemical Physics,
86 (4), 2224-2228. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.452120
|
| 203) | Muljiani, Z., Deshmukh, A.R.A.S., Gadre, S.R., Joshi, V.S. (1987). Synthesis of Methyl 1R-Cis-2,2-dimethyl-3-(2-oxopropyl) Cyclopropanecarboxylate, an Intermediate for Synthetic Pyrethroids. Synthetic Communications,
17 (1), 25-32. Google Scholar Citations,
ISSN(print/online): 0039-7911/1532-2432,
URL/DOI: http://dx.doi.org/10.1080/00397918708063900
|
| 204) | Gadre, S.R., Chakravorty, S.J. (1986). Compton profiles of atoms from electron density via reciprocal from factors. Journal of Chemical Sciences,
96, 241-248. Google Scholar Citations,
ISSN(print/online): 0974-3626/0973-7103 ,
URL/DOI: http://dx.doi.org/10.1007/BF02974156
|
| 205) | Gadre, S.R., Chakravorty, S.J. (1986). Interconnections between atomic electron density and electron momentum density : leading and tail correction. Physical Review A,
33 (2), 1374-1377. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.33.1374
|
| 206) | Gadre, S.R., Bendale, R.D. (1986). On the similarity between molecular electron densities, electrostatic potentials and bare-nuclear potentials. Chemical Physics Letters,
130 (6), 515-521. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(86)80249-4
|
| 207) | Gadre, S.R., Chakravorty, S.J. (1986). Some rigorous inequalities among the Weizsacker correction and atomic< rn> and< pn> values. Journal of Chemical Physics,
84 (12), 7051-7052. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.450628
|
| 208) | Gadre, S.R., Chakravorty, S.J. (1986). Average electron momentum densities and rigorous bounds to average electron densities for atoms and molecules. Chemical Physics Letters,
132 (6), 535-540. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(86)87119-6
|
| 209) | Gadre, S.R. (1985). Electron density in chemistry. Current Science,
54, 329.
ISSN(print/online): 0011-3891.
|
| 210) | Gadre, S.R., Bendale, R.D. (1985). Information entropies in quantum chemistry. Current Science,
54 (19), 970-977. Google Scholar Citations,
ISSN(print/online): 0011-3891,
URL/DOI: https://www.currentscience.ac.in/Volumes/54/19/0970.pdf
|
| 211) | Gadre, S.R., Bendale, R.D. (1985). Maximization of atomic information entropy sum in configuration and momentum spaces. International Journal of Quantum Chemistry,
28 (2), 311-314. Google Scholar Citations,
ISSN(print/online): 0020-7608/1097-461X,
URL/DOI: http://dx.doi.org/10.1002/qua.560280212
|
| 212) | Gadre, S.R., Sears, S.B., Chakravorty, S.J., Bendale, R.D. (1985). Some novel characteristics of atomic information entropies. Physical Review A,
32 (5), 2602-2606. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.32.2602
|
| 213) | Gadre, S.R., Chakravorty, S.J. (1985). The self interaction correction to the local spin density model : Effect on atomic momentum space properties. Chemical Physics Letters,
120 (1), 101-105. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(85)87021-4
|
| 214) | Row, T.G., Gadre, S.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. Google Scholar Citations,
ISSN(print/online): 0253-4134,
URL/DOI: http://dx.doi.org/10.1007/BF02867358
|
| 215) | Gadre, S.R., Bendale, R.D., Gejji, S.P. (1985). Analysis of atomic electron momentum densities: Use of information entropies in coordinate and momentum space. Chemical Physics Letters,
117 (2), 138-142. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(85)85222-2
|
| 216) | Gadre, S.R. (1984). Information entropy and Thomas Fermi theory. Physical Review A,
30 (1), 620-621. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.30.620
|
| 217) | 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 and Biophysics,
21 (2), 81-84. Google Scholar Citations,
ISSN(print/online): 0301-1208/0975-0959.
|
| 218) | Gadre, S.R., Gejji, S.P. (1984). Refinement of electron momentum densities of ionic solids using an experimental energy constraint. Chemical Physics Letters,
109 (6), 584-586. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(84)85429-9
|
| 219) | Gadre, S.R., Gejji, S.P. (1984). Extraction of molecular electron momentum densities from electron density contour maps. Chemical Physics Letters,
112 (1), 45-48. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(84)87038-4
|
| 220) | Gejji, S.P., Gadre, S.R. (1984). Use of energy constraint for refinement of electron momentum densities. Journal of Chemical Physics,
80 (3), 1175-1178. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.446847
|
| 221) | Pathak, R.K., Gejji, S.P., Gadre, S.R. (1984). From molecular electron density to electron momentum density. Physical Review A,
29 (6), 3402-3405. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.29.3402
|
| 222) | Gadre, S.R., Bendale, R.D. (1983). On representation of electron–electron repulsion energies by simple one‐electron functionals. Journal of Chemical Physics,
78 (2), 996-999. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.444772
|
| 223) | Gadre, S.R., Gejji, S.P., Pathak, R.K. (1983). Direct and reverse transformations between electron density and electron momentum density :connection with the locally averaged method. Physical Review A,
28 (1), 462-463. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.28.462
|
| 224) | Pathak, R.K., Gadre, S.R. (1983). Gradient-free representation of the Weizsäcker term for atoms. Physical Review A,
28 (3), 1808-1809. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.28.1808
|
| 225) | Gadre, S.R., Gejji, S.P., Chakravorty, S.J. (1983). Hartree-Fock momentum expectation values for atoms and ions. Atomic Data and Nuclear Data Tables,
28 (3), 477-491. Google Scholar Citations,
ISSN(print/online): 0092-640X/1090-2090,
URL/DOI: http://dx.doi.org/10.1016/0092-640X(83)90003-7
|
| 226) | Gadre, S.R., Gejji, S.P., Pathak, R.K. (1983). Electron density to electron momentum density: The use of an energy constraint. Physical Review A,
27 (6), 3328-3331. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.27.3328
|
| 227) | Gadre, S.R., Charavorty, S.J., Pathak, R.K. (1983). On the monotonicity of the atomic electron momentum density and shell structure of the radial momentum density. Journal of Chemical Physics,
78 (7), 4581-4584. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.445298
|
| 228) | Gejji, S.P., Gadre, S.R., Venkatalaxmi, N. (1982). Electron momentum distributions and atomic (rn) expectation values. Physical Review A,
26 (3), 1768-1770. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.26.1768
|
| 229) | Gadre, S.R., Pathak, R.K. (1982). Lower bounds to the Weizsäcker correction. Physical Review A,
25 (2), 668. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.25.668
|
| 230) | Gadre, S.R., Matcha, R.L. (1982). On the monotonicity of atomic momentum densities and inequalities among atomic expectation values. Journal of Chemical Physics,
76 (1), 748-749. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.442688
|
| 231) | Gadre, S.R., Pathak, R.K. (1982). Estimation of< P> and< P− 1> from atomic electron densities: A comment. Journal of Chemical Physics,
77 (2), 1073. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.443910
|
| 232) | Pathak, R.K., Panat, P.V., Gadre, S.R. (1982). Local-density-functional model for atoms in momentum space. Physical Review A,
26 (6), 3073-3077. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.26.3073
|
| 233) | Pathak, R.K., Gadre, S.R. (1982). Relationships between the terms in the gradient expansion: Kinetic and exchange energy functionals. Physical Review A,
25 (6), 3426. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.25.3426
|
| 234) | Sears, S.B., Gadre, S.R. (1981). An information theoretic synthesis and analysis of Compton profiles. Journal of Chemical Physics,
75 (9), 4626. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.442578
|
| 235) | Gupta, V., 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), 147-154. Google Scholar Citations,
ISSN(print/online): 0005-2787,
URL/DOI: http://dx.doi.org/10.1016/0005-2787(81)90080-0
|
| 236) | Pathak, R.K., Gadre, S.R. (1981). Estimation of< p≳ and< p− 1≳ from atomic electron densities. Journal of Chemical Physics,
74 (10), 5925-5926. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.440912
|
| 237) | Gadre, S.R., Matcha, R.L. (1981). Inequalities among atomic expectation values. Journal of Chemical Physics,
74 (1), 589-591. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.440813
|
| 238) | Gadre, S.R., Pathak, R.K. (1981). On representation of Coulomb integral by one‐electron functionals. Journal of Chemical Physics,
75 (9), 4740-4741. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.442596
|
| 239) | Gadre, S.R., Pathak, R.K. (1981). Direct and reverse transformations between electron density and electron momentum density. Physical Review A,
24 (6), 2906-2912. Google Scholar Citations,
ISSN(print/online): 2469-9926/2469-9934,
URL/DOI: http://dx.doi.org/10.1103/PhysRevA.24.2906
|
| 240) | Parr, R.G., Gadre, S.R. (1980). On the basic homogeneity characteristics of atomic and molecular energies. Journal of Chemical Physics,
72 (6), 3669. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.439576
|
| 241) | Gadre, S.R., Bartolotti, L.J., Handy, N.C. (1980). Bounds for Coulomb energies. Journal of Chemical Physics,
72 (2), 1034. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.439270
|
| 242) | Bartolotti, L.G., Gadre, S.R., Parr, R.G. (1980). Electronegativities of the element from simple X-alpha theory. Journal of the American Chemical Society,
102 (9), 2945-2948. Google Scholar Citations,
ISSN(print/online): 0002-7863/1520-5126,
URL/DOI: http://dx.doi.org/10.1021/ja00529a013
|
| 243) | Pettitt, B.M., Gadre, S.R., Matcha, R.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 (14), 697-706. Google Scholar Citations,
ISSN(print/online): 0020-7608/1097-461X,
URL/DOI: http://dx.doi.org/10.1002/qua.560180871
|
| 244) | Gadre, S.R., Sears, S.B. (1979). An application of information theory to Compton profiles. Journal of Chemical Physics,
71 (11), 4321. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.438269
|
| 245) | Gadre, S.R. (1979). Some inequalities among expectation values of one-electron operators in atomic system. Journal of Chemical Physics,
71 (3), 1510. Google Scholar Citations,
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.438422
|
| 246) | Parr, R.G., Gadre. S.R., Bartolotti, L.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), 2522-2526. Google Scholar Citations,
ISSN(print/online): 1091-6490,
URL/DOI: http://dx.doi.org/10.1073/pnas.76.6.2522
|
| 247) | Gadre, S.R., Narasimhan, P.T. (1978). Empirical correlation between energy and Compton profile in isoelectronic series. National Academy Science Letters- India,
1 (1), 21-23. Google Scholar Citations,
ISSN(print/online): 0250-541X/2250-1754.
|
| 248) | Gadre, S.R., Narasimhan. P.T. (1977). Compton profiles of free-and crystal-ions from Hartree-Fock and Hartree-Fock-Slater wavefunctions. International Journal of Quantum Chemistry,
12, 173.
ISSN(print/online): 0020-7608/1097-461X.
|
| 249) | Gadre, S.R., Ramaswamy, R., Narasimhan, P.T. (1977). Electron momentum distributions and Compton profiles from FSGO wavefunctions. Pramana: Journal of Physics,
8 (2), 99-107. Google Scholar Citations,
ISSN(print/online): 0304-4289/0973-7111,
URL/DOI: http://dx.doi.org/10.1007/BF02868058
|
| 250) | Gadre, S.R., Narasimhan, P.T. (1977). Single and double Gaussian FSGO model and Compton profiles. Chemical Physics Letters,
50 (2), 247-250. Google Scholar Citations,
ISSN(print/online): 0009-2614/1873-4448,
URL/DOI: http://dx.doi.org/10.1016/0009-2614(77)80173-5
|
| 251) | Gardre, S.R., Narasimhan, P.T. (1977). Electron momentum distributions from valence‐bond wave functions. International Journal of Quantum Chemistry,
12 (1), 105-113. Google Scholar Citations,
ISSN(print/online): 0020-7608/1097-461X,
URL/DOI: http://dx.doi.org/10.1002/qua.560120110
|
| 252) | Gadre, S.R., Narasimhan, P.T. (1976). Calculation of atomic and molecular energies from experimental Compton profiles. Molecular Physics,
31 (5), 1613-1615. Google Scholar Citations,
ISSN(print/online): 0026-8976/1362-3028,
URL/DOI: http://dx.doi.org/10.1080/00268977600101281
|
| 253) | 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 A: A Journal of Physical Sciences,
28 (5), 803-804.
ISSN(print/online): 0932-0784/1865-7109,
URL/DOI: http://dx.doi.org/10.1515/zna-1973-0549
|