Teacher Details

Gadre, S.R.

Department of Chemistry

Prof. Gadre CV


1)    Ahirwar, M.B., Khire, S.S., Gadre, S.R., Deshmukh, M.M. (2024). Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations. Journal of Computational Chemistry, 45 (5), 274-283. ISSN(print/online): 0192-8651/1096-987X, URL/DOI: http://dx.doi.org/10.1002/jcc.27237
2)    Khire, S.S., Nakajima, T., Gadre, S.R. (2024). Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular Clusters. Journal of Physical Chemistry A, 128 (18), 3703-3710. ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/acs.jpca.4c00952
3)    Shivhare, A., Dehariya, B., Gadre, S.R., Deshmukh, M.M. (2024). On the Synergetic Effects of Cyclic Cooperativity in Water Clusters. Physical Chemistry Chemical Physics, ISSN(print/online): 1463-9076/1463-9084, URL/DOI: http://dx.doi.org/10.1039/D4CP02580F
4)    Ahirwar, M.B., Gadre, S.R., Deshmukh, M.M. (2024). Molecular Tailoring Approach for the Direct Estimation of Individual Noncovalent Interaction Energies in Molecular Systems. Journal of Physical Chemistry A, 128 (30), 6099-6115. ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/acs.jpca.4c01176
5)    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
6)    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
7)    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
8)    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
9)    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
10)    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
11)    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
12)    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
13)    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
14)    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
15)    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
16)    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
17)    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
18)    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
19)    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
20)    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
21)    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
22)    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
23)    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
24)    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
25)    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
26)    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
27)    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
28)    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
29)    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
30)    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
31)    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
32)    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
33)    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
34)    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
35)    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
36)    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
37)    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
38)    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
39)    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
40)    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
41)    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
42)    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
43)    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
44)    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
45)    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
46)    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
47)    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
48)    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
49)    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
50)    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
51)    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
52)    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
53)    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
54)    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
55)    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
56)    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
57)    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
58)    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
59)    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
60)    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
61)    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
62)    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
63)    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
64)    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
65)    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
66)    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
67)    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
68)    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
69)    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
70)    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
71)    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
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155)    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
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170)    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
171)    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
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201)    Gadre, S.R., Kulkarni, S.A., Shrivastava, I.H. (1988). Property-oriented basis-sets using cross-entropy minimzation. Portugalea Fisica, 19, 349.
202)    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
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231)    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
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239)    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
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253)    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
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257)    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
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