Teacher Details
Gejji S P
Department of Chemistry
sbgejji@chem.unipune.ac.in
Research Areas : Computational Quantum Chemistry, Molecular modeling
1) | Itagi, M., Malkhede, D., Thotiyl, M.O., Nandre, V., Patil, S., Kumbhar, N., Gejji, S.P., Battu, S., Kodam, K. (2024). Siderophore mediated in vitro synthesis of electrocatalytic nanocrystallite struvite variants for highly efficient and durable hydrogen evolution reaction. International Journal of Hydrogen Energy,
51, 828-836.
ISSN(print/online): 0360-3199/1879-3487,
URL/DOI: http://dx.doi.org/10.1016/j.ijhydene.2023.10.213
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2) | Gobre, V.V., Rao, S.S., Gejji, S.P., Bartolotti, L.J., Pathak, R.K. (2023). Theoretical Appraisal of Cyclopropenone: Aggregation and Complexes with Water. Journal of Physical Chemistry A,
127 (29), 6071–6080.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.3c02937
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3) | Gobre, V.V., Gejji, S.P., Pathak, R.K. (2022). Cyclopropenylidene: Clustering and Interaction with Water Molecules. Journal of Physical Chemistry A,
126 (34), 5721–5728.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.2c03903
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4) | Patil, S.V., Gejji, S.P., Malkhede, D.D. (2022). Design and synthesis of piezochromic materials exploring intermolecular charge transfer: chalconoids bound to the p-sulfonatocalix[6]arene macrocycle. Physical Chemistry Chemical Physics,
24 (29), 17809-17823.
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/ 10.1039/D2CP01483A
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5) | Jarange, A.B., Patil, S.V., Malkhede, D.D., Deodhar, S.M., Nandre, V.S., Athare, S.V., Kodam, K.M., Gejji, S.P. (2021). p-Sulfonatocalixarene versus p-thiasulfonatocalixarene: encapsulation of tenofovir disoproxil fumarate and implications to ESI-MS, HPLC, NMR, DFT and anti-MRSA activities. Journal of Inclusion Phenomena and Macrocyclic Chemistry,
99 (1-2), 43-59.
ISSN(print/online): 1388-3127/1573-1111,
URL/DOI: http://dx.doi.org/10.1007/s10847-020-01022-w
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6) | Patil, R., Jadhav, M., Salunke-Gawali, S., Lande, D.N., Gejji, S.P., Chakravarty, D. (2021). 1H and 13C NMR chemical shifts of 2-n-alkylamino-naphthalene-1, 4-diones. Heliyon,
7 (1), e06044.
ISSN(print/online): 2405-8440,
URL/DOI: http://dx.doi.org/10.1016/j.heliyon.2021.e06044
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7) | Aggrwal, G., Salunke-Gawali, S., Gejji, S.P., Nikalje, M., Chakravarty, D., Verma, P.L., Gosavi-Mirkute, P., Harihar, S., Jadhav, M., Puranik, V.G. (2021). Reactions of 2,3-Dibromonaphthalene-1,4-Dione and Pyridyl Amines: X-ray Structures, DFT Investigations, and Selective Detection of the Hg2+ and Ni2+ Ions. Engineered Science,
14, 78-93.
ISSN(print/online): 2576-988X/2576-9898,
URL/DOI: http://dx.doi.org/10.30919/es8d427
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8) | Patil, S.V., Gejji, S.P., Kalyani, V.S., Malkhede, D.D. (2021). Hydroxycoumarin encapsulated sulfonatothiacalix[4]arene: 1H NMR, Steady state Fluorescence and Theory. Journal of Molecular Liquids,
339, 116760.
ISSN(print/online): 0167-7322/1873-3166,
URL/DOI: http://dx.doi.org/10.1016/j.molliq.2021.116760
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9) | Verma, P.L., Gejji, S.P. (2020). Electronic structure, vibrational spectra and 1H NMR chemical shifts of the ion pair composites within imidazolium functionalized geminal dicationic ionic liquids from density functional theory. Journal of Molecular Structure,
1201, 127112.
ISSN(print/online): 0022-2860/1872-8014,
URL/DOI: http://dx.doi.org/10.1016/j.molstruc.2019.127112
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10) | Athare, S.V., Gejji, S.P. (2020). Regioselectivity in nonsymmetric methyl pentyl Pillar[5]arene bound to non-symmetric axles. Journal of Molecular Graphics and Modelling,
94, 107460.
ISSN(print/online): 1093-3263/1873-4243,
URL/DOI: http://dx.doi.org/10.1016/j.jmgm.2019.107460
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11) | Athare, S.V., Gejji, S.P. (2020). Perethylated Pillar[n]arenes Versus pillar[n]arenes:theoretical Perspectives. Journal of Molecular Modeling,
26 (1), 3.
ISSN(print/online): 1610-2940/0948-5023,
URL/DOI: http://dx.doi.org/10.1007/s00894-019-4257-3
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12) | Thorave, R.G., Lande, D.N., Shinde, U.V., Malkhede, D.D., Gejji, S.P. (2020). Enlightening binding behaviour of sulfonatocalix [4] arene receptor with 2-acetoxybenzoic acid through the lens of experiments and theory. Journal of Molecular Liquids,
320, 114417.
ISSN(print/online): 0167-7322/1873-3166,
URL/DOI: http://dx.doi.org/10.1016/j.molliq.2020.114417
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13) | Chaudhari, D., Salunke-Gawali, S., Chakravarty, D., Shaikh, S.R., Lande, D.N., Gejji, S.P., Rao, P.K., Satpute, S.K., Puranik, V.G., Gonnade, R.G. (2020). Synthesis and biological activities of imidazole based 1, 4-naphthoquinones. New Journal of Chemistry,
44 (17), 6889-6901.
ISSN(print/online): 1144-0546/1369-9261,
URL/DOI: http://dx.doi.org/10.1039/C9NJ04339J
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14) | Choudhari, D., Lande, D.N., Chakravarty, D., Gejji, S.P., Das, P., Pardesi, K.R., Satpute, S., Salunke-Gawali, S. (2019). Reactions of 2, 3-dichloro-1, 4-naphthoquinone with aminophenols: Structural proof for an intermediate hydroxy benzophenoxazine and antibacterial activity. Journal of Molecular Structure,
1176, 194-206.
ISSN(print/online): 0022-2860/1872-8014,
URL/DOI: http://dx.doi.org/10.1016/j.molstruc.2018.08.066
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15) | Bhand, S., Lande, D.N., Pereira, E., Gejji, S.P., Weyhermüller, T., Chakravarty, D., Puranik, V.G., Salunke-Gawali, S. (2019). Amphiphilic polypyridyl ruthenium complexes: Synthesis, Characterization and Aggregation studies. Polyhedron,
164, 96-107.
ISSN(print/online): 0277-5387/1873-3719,
URL/DOI: http://dx.doi.org/10.1016/j.poly.2019.02.035
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16) | Chadar, D., Lande, D.N., Gejji, S.P., Nikalje, M.D., Chakravarty, D., Salunke-Gawali, S. (2019). Trimerization of Vitamin K3: Molecular structure and density functional theoretic investigations. Journal of Molecular Structure,
1188, 196-204.
ISSN(print/online): 0022-2860/1872-8014,
URL/DOI: http://dx.doi.org/10.1016/j.molstruc.2019.03.082
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17) | Choudhari, D., Chakravarty, D., Lande, D., Parveen, S., Gejji, S., Kodam, K.M., Salunke-Gawali, S. (2019). Crystal structures and biological activity of homologated (N)-n-alkylammonium salts of 2-bromo-3-oxido-1, 4-naphthoquinone. Structural Chemistry,
30 (6), 2257-2270.
ISSN(print/online): 1040-0400/1572-9001,
URL/DOI: http://dx.doi.org/10.1007/s11224-019-01343-8
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18) | Verma, P.L., Gejji, S.P. (2019). Electronic structure and spectral characteristics of alkyl substituted imidazolium based dication-X2 (X = Br, BF4, PF6 and CF3SO3) complexes from theory. Journal of Molecular Liquids,
293, 111548. Google Scholar Citations,
ISSN(print/online): 0167-7322/1873-3166,
URL/DOI: http://dx.doi.org/10.1016/j.molliq.2019.111548
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19) | Athare, S.V., Gejji, S.P. (2019). Hydrogen Bonding versus H− H Interactions in Pillar [n] arenes. ChemistrySelect,
4 (32), 9354-9359.
ISSN(print/online): 2365-6549,
URL/DOI: http://dx.doi.org/10.1002/slct.201901984
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20) | Athare, S.V., Gejji, S.P. (2019). Probing binding of ethylated pillar[5]arene with pentene and chlorobutene positional isomers. Journal of Physical Chemistry A,
123 (39), 8391-8396.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.9b05563
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21) | Verma, P.L., Gejji, S.P. (2018). Electronic structure, spectral characteristics and physicochemical properties of linear, branched and cyclic alkyl group substituted 1-alkyl-3-butylimidazolium cation based ionic liquids. Journal of Molecular Liquids,
251, 394-406.
ISSN(print/online): 0167-7322/1873-3166,
URL/DOI: http://dx.doi.org/10.1016/j.molliq.2017.12.040
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22) | Lande, D.N., Gejji, S.P. (2018). Molecular Recognition, Conformational Behavior and Spectral Characteristics of Oxatub [4] arene Macrocycle. Journal of Physical Chemistry A,
122 (2), 714-723. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.7b12472
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23) | Shinde, M.N., Rao, S.S., Gejji, S.P., Kumbhar, A.A. (2018). Distinct Photophysical Behaviour and Transport of Cell-Impermeable [Ru (bpy) 2dppz] 2+ in Live Cells using Cucurbit [7] uril as Delivery System. Dalton Transactions,
47 (11), 3857-3863.
ISSN(print/online): 1477-9226/1477-9234,
URL/DOI: http://dx.doi.org/10.1039/c7dt04230b
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24) | Lande, D.N., Gejji, S.P. (2018). Exploring Chimeric Calix [4] tetrolarene Molecular Scaffolds: Theoretical Investigations. Journal of Physical Chemistry A,
122 (16), 4189-4197.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.8b01686
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25) | Rao, P.K., Gejji, S.P. (2018). Atmospheric degradation of HCFO-1233zd (E) initiated by OH radical, Cl atom and O 3 molecule: kinetics, reaction mechanisms and implications. Journal of Fluorine Chemistry,
211, 180-193.
ISSN(print/online): 0022-1139/1873-3328,
URL/DOI: http://dx.doi.org/10.1016/j.jfluchem.2018.05.001
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26) | Gurav, N.D., Gejji, S.P., Pathak, R.K. (2018). Electronic Stark Effect for a Single Molecule: Theoretical UV Response. Computational and Theoretical Chemistry,
1138, 23-38.
ISSN(print/online): 2210-271X/1872-7999,
URL/DOI: http://dx.doi.org/10.1016/j.comptc.2018.05.018
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27) | Rao, P.K., Deka, R.C., Gour, N.K., Gejji, S.P. (2018). Understanding the Atmospheric Oxidation of HFE-7500 (C3F7CF (OC2H5) CF (CF3) 2) Initiated by Cl atom and NO3 Radical From Theory. Journal of Physical Chemistry A,
122 (33), 6799-6808.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.8b04225
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28) | Verma, P.L., Gejji, S.P. (2018). Unveiling Noncovalent Interactions in Imidazolium, Pyrrolidinium or Quaternary Ammonium Cation and Acetate Anion Based Protic Ionic Liquids: Structure and Spectral Characteristics. Journal of Physical Chemistry A,
122 (30), 6225-6235.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.8b04303
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29) | Athare, S.V., Gejji, S.P. (2018). Confinement of 1‑butyl‑3‑methylimidazolium in cucurbiturils. Journal of Molecular Liquids,
272, 496-506.
ISSN(print/online): 0167-7322/1873-3166,
URL/DOI: http://dx.doi.org/10.1016/j.molliq.2018.09.121
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30) | Verma, P.L., Gejji, S.P. (2018). Modeling protic dicationic ionic liquids based on quaternary ammonium, imidazolium or pyrrolidinium cations and bis (trifluoromethanesulfonyl) imide anion: Structure and spectral characteristics. Journal of Molecular Graphics and Modelling,
85, 304-315.
ISSN(print/online): 1093-3263/1873-4243,
URL/DOI: http://dx.doi.org/10.1016/j.jmgm.2018.09.010
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31) | Lande, D.N., Gejji, S.P. (2018). Supramolecular Binding of bis‐naphthalene Cleft based Molecular Tubes. ChemistrySelect,
3 (37), 10537-10542.
ISSN(print/online): 2365-6549,
URL/DOI: http://dx.doi.org/10.1002/slct.201802361
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32) | Shewale, M.N., Lande, D.N., Gejji, S.P. (2017). Density Functional Investigations on Selective Binding of endo Functionalized Bis-urea Macrocycle. Journal of Physical Chemistry A,
121 (1), 288-297.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.6b10310
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33) | Singh, P., Verma, P.L., Gejji, S.P. (2017). A computational study on structure and bonding in ion pairs accompanying pyrrolidinium and piperidinium based ionic liquids. Journal of Molecular Liquids,
234, 227-239.
ISSN(print/online): 0167-7322/1873-3166,
URL/DOI: http://dx.doi.org/10.1016/j.molliq.2017.03.070
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34) | Chaudhari, D., Lande, D.N., Bagade, A., Gejji, S.P., Chakravarty, D., Kodam, K.M., Salunke-Gawali, S. (2017). Molecular structures and biological activities of (N)-n-alkylammonium 2-chloro-3-oxido-1,4-naphthoquinone salts. Journal of Molecular Structure,
1145, 309-320.
ISSN(print/online): 0022-2860/1872-8014,
URL/DOI: http://dx.doi.org/10.1016/j.molstruc.2017.05.083
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35) | Verma, P.L., Singh, P., Gejji, S.P. (2017). Structure and Electronic Properties of Ion Pairs Accompanying Cyclic Morpholinium Cation and Alkylphosphite Anion Based Ionic Liquids. Chemical Physics,
492, 35-52.
ISSN(print/online): 0301-0104,
URL/DOI: http://dx.doi.org/10.1016/j.chemphys.2017.05.017
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36) | Lande, D.N., Shewale, M.N., Gejji, S.P. (2017). Host–Guest Interactions Accompanying the Encapsulation of 1, 4-Diazabicyclo [2.2. 2] octane within endo-Functionalized Macrocycles. Journal of Physical Chemistry A,
121 (19), 3792-3802.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.7b02238
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37) | Rao, P.K., Gejji, S.P. (2017). Kinetics and Mechanistic Investigations of Atmospheric Oxidation of HFO-1345fz by OH Radical: Insights from Theory. Journal of Physical Chemistry A,
121 (3), 595-607.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.6b11312
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38) | Rao, P.K., Gejji, S.P (2017). Molecular insights for the HFO-1345fz +X (X = Cl, O3 or NO3) reaction and fate of alkoxy radicals initiated by Cl: DFT investigations. Journal of Fluorine Chemistry,
204, 65-75.
ISSN(print/online): 0022-1139/1873-3328,
URL/DOI: http://dx.doi.org/10.1016/j.jfluchem.2017.08.015
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39) | Thorave, R.G., Lande, D.N., Athare, S.V., Gejji, S.P., Gonnade, R.G., Malkhede, D.D. (2017). X-ray structure, spectral characteristics, thermal and redox behavior of quinoline encapsulated in sulfonatocalix[4]arene. Journal of Molecular Liquids,
246, 187-196.
ISSN(print/online): 0167-7322/1873-3166,
URL/DOI: http://dx.doi.org/10.1016/j.molliq.2017.09.061
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40) | Lande, D.N., Bhadane, S.A., Gejji, S.P. (2017). Encapsulation of creatinine within aryl extended calix [4] pyrrole derivatives: Insights from theory. Journal of Molecular Liquids,
247, 456-466.
ISSN(print/online): 0167-7322/1873-3166,
URL/DOI: http://dx.doi.org/10.1016/j.molliq.2017.09.116
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41) | Patil, A., Lande, D.N., Nalkar, A., Gejji, S.P., Chakrovorty, D., Gonnade, R., Moniz, T., Rangel, M., Periera, E., Salunke-Gawali, S. (2017). Binding selectivity of vitamin K3 based chemosensors towards nickel (II) and copper (II) metal ions. Journal of Molecular Structure,
1143, 495-514.
ISSN(print/online): 0022-2860/1872-8014,
URL/DOI: http://dx.doi.org/10.1016/j.molstruc.2017.04.094
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42) | Rao, S.S., Bartolotti, L., Gejji, S.P. (2017). Noncovalent interactions underlying binary mixtures of amino acid based ionic liquids: Insights from theory. Physical Chemistry Chemical Physics,
19 (43), 29561-29582.
ISSN(print/online): 1463-9076/1463-9084,
URL/DOI: http://dx.doi.org/10.1039/c7cp04323f
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43) | Gosavi-Mirkute, P., Patil, A., Lande, D.N., Chakravarty, D., Gejji, S.P., Satpute, S., Salunke-Gawali, S. (2017). Naphthoquinone based chemosensors for transition metal ions: experiment and theory. RSC Advances,
7 (87), 55163-55174.
ISSN(print/online): 2046-2069,
URL/DOI: http://dx.doi.org/10.1039/C7RA10490A
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44) | Chadar, D., Chakravarty, D., Lande, D.N., Gejji, S.P., Sahoo, S., Salunke-Gawali, S. (2017). Crystal structure and spectral properties of vitamin K3 based nitrobenzo[a]phenoxazines. Journal of Molecular Structure,
1149, 84-91.
ISSN(print/online): 0022-2860/1872-8014,
URL/DOI: http://dx.doi.org/10.1016/j.molstruc.2017.07.091
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45) | Lande, D.N., Bhadane, S.A., Gejji, S.P. (2017). Noncovalent interactions accompanying encapsulation of resorcinol within azacalix [4] pyridine macrocycle. Journal of Physical Chemistry A,
121 (8), 1814-1824. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.6b12912
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46) | Rao, S.S., Lande, D.N., Gejji, S.P. (2016). Density functional theory investigations on binding and spectral features of complexes of ferrocenyl derivatives with cucurbit [7]uril. Journal of Molecular Liquids,
2016, 298-308. Google Scholar Citations,
ISSN(print/online): 0167-7322/1873-3166,
URL/DOI: http://dx.doi.org/10.1016/j.molliq.2015.12.090
|
47) | Shewale, M.N., Lande, D.N., Gejji, S.P. (2016). Encapsulation of benzimidazole derivatives within cucurbit[7]uril: Density functional investigations. Journal of Molecular Liquids,
216, 309-317. Google Scholar Citations,
ISSN(print/online): 0167-7322/1873-3166,
URL/DOI: http://dx.doi.org/10.1016/j.molliq.2015.12.076
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48) | Lande, D.N., Rao, S.S., Gejji, S.P. (2016). Deciphering Noncovalent Interactions Accompanying 7, 7, 8, 8‐tetracyanoquinodimethane Encapsulation within Biphene [n] arenes: Nucleus Independent Chemical Shifts Approach. ChemPhysChem,
17 (14), 2197-2209. Google Scholar Citations,
ISSN(print/online): 1439-4235/1439-7641,
URL/DOI: http://dx.doi.org/10.1002/cphc.201600186
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49) | Dar, U.A., Bhand, S., Lande, D.N., Rao, S.S., Patil, Y.P., Gejji, S.P., Nethaji, M., Weyhermüller, T., Salunke-Gawali, S. (2016). Molecular Structures of 2-hydroxy-1, 4-naphthoqinone derivatives and their Zinc (II) complexes: Combining Experiment and Density Functional Theory. Polyhedron,
113, 61-72.
ISSN(print/online): 0277-5387/1873-3719,
URL/DOI: http://dx.doi.org/10.1016/j.poly.2016.04.002
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50) | Bhand, S., Patil, R., Shinde, Y., Lande, D.N., Rao, S.S., Kathawate, L., Gejji, S.P., Weyhermüller, T., Salunke-Gawali, S. (2016). Tautomerism in o-hydroxyanilino-1,4-naphthoquinone derivatives: Structure, NMR, HPLC and density functional theoretic investigations. Journal of Molecular Structure,
1123, 245-260.
ISSN(print/online): 0022-2860/1872-8014,
URL/DOI: http://dx.doi.org/10.1016/j.molstruc.2016.06.026
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51) | Rao, S.S., Gejji, S.P. (2016). CO2 Absorption Using Fluorine Functionalized Ionic Liquids: Interplay of Hydrogen and σ-Hole Interactions. Journal of Physical Chemistry A,
120 (3), 1243-1260. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.5b12161
|
52) | Chaudhari, D., Gejji, S.P., Lande, D.N., Chakravarty, D., Salunke-Gawali, S. (2016). Polymorphism in chloro derivatives of 1, 4-naphthoquinone: Experiment and density functional theoretic investigations. Journal of Molecular Structure,
1120, 281-293. Google Scholar Citations,
ISSN(print/online): 0022-2860/1872-8014,
URL/DOI: http://dx.doi.org/10.1016/j.molstruc.2016.05.022
|
53) | Rao, S.S., Gejji, S.P. (2016). Electronic Structure, NMR, Spin-Spin Coupling and Noncovalent Interactions in Aromatic Amino Acid Based Ionic Liquids. Journal of Physical Chemistry A,
120 (28), 5665-5684. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.6b03985
|
54) | Gurav, N.D., Gejji, S.P., Bartolotti, L.J., Pathak, R.K. (2016). Encaged molecules in external electric fields: A molecular “tug-of-war”. Journal of Chemical Physics,
145 (7), 074302.
ISSN(print/online): 0021-9606/1089-7690,
URL/DOI: http://dx.doi.org/10.1063/1.4960608
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55) | Lande, D.N., Gejji, S.P. (2016). Cooperative Hydrogen Bonding, Molecular Electrostatic Potentials and Spectral Characteristics of Partial Thia Substituted Calix [4] arene Macrocycles. Journal of Physical Chemistry A,
120 (37), 7385-7397. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.6b07568
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56) | Salunke-Gawali, S., Agarwal, G., Lande, D.N., Chakravarty, D., Gejji, S.P., Patil, A.S., Gosavi, P. (2016). Bromine substituted aminonaphthoquinones: Synthesis, Characterization, DFT and metal ion binding studies†. RSC Advances,
6 (91), 88010-88029.
ISSN(print/online): 2046-2069,
URL/DOI: http://dx.doi.org/10.1039/C6RA20970J
|
57) | Verma, P.L., Bartolotti, L.J., Gejji, S.P. (2016). Probing molecular interactions in functionalized asymmetric quaternary ammonium based dicationic Ionic liquids. Journal of Physical Chemistry A,
120 (39), 7732-7744. Google Scholar Citations,
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.6b07337
|
58) | Bhadane, S. A., Lande, D.N., Gejji, S.P. (2016). Understanding Binding of Cyano-Adamantyl Derivatives to Pillar[6]arene Macrocycle from Density Functional Theory. Journal of Physical Chemistry A,
120 (43), 8738-8749.
ISSN(print/online): 1089-5639/1520-5215,
URL/DOI: http://dx.doi.org/10.1021/acs.jpca.6b08512
|
59) | Patil, S.V., Athare, S.V., Jagtap, A., Kodam, K.M., Gejji, S.P., Malkhede, D.D. (2016). Encapsulation of rhodamine-6G within p-sulfonatocalix [n] arenes: NMR, photophysical behaviour and biological activities. RSC Advances,
6 (111), 110206-110220. Google Scholar Citations,
ISSN(print/online): 2046-2069,
URL/DOI: http://dx.doi.org/10.1039/c6ra23614f
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60) | Gurav, N.D., Kulkarni, A.D., Gejji, S.P., Pathak, R.K. (2015). CH3OH center dot center dot center dot (H2O)(n) [n=1-4] clusters in external electric fields. Journal of Chemical Physics,
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62) | Kathawate, L., Gejji, S.P., Yeole, S.D., Verma, P.L., Puranik, V.G., Salunke-Gawali, S. (2015). The first naphthosemiquinone complex of K+ with vitamin K3 analog: Experiment and density functional theory. Journal of Molecular Structure,
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63) | Verma, P.L., Rao, S.S., Gejji, S.P. (2015). Probing molecular interactions underlying imidazolium and pyridinium based ionic liquids. Journal of Molecular Liquids,
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64) | Rao, S.S., Gejji, S.P. (2015). Molecular insights accompanying aggregation in amino acid ionic liquids. Computational and Theoretical Chemistry,
1057, 24-38. Google Scholar Citations,
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URL/DOI: http://dx.doi.org/10.1016/j.comptc.2015.01.012
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65) | Pal, S., Konkimalla, V.B., Kathawate, L., Rao, S.S., Gejji, S.P., Puranik, V.G., Weyhermüller, T., Salunke-Gawali, S. (2015). Targeting a chemorefractory COLO205 (BRAF V600E) cell line using substituted benzo[α]phenoxazines . RSC Advances,
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66) | Pete, U.D., Dikundwar, A.G., Sharma, V.M., Gejji, S.P., Bendre, R.S., Guru Row, T.N. (2015). Partial rotation of the isopropyl group in the solid state: Single-crystal-to-single-crystal phase transformation in a carvacrol derivative. CrystEngComm,
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67) | Ingle, S.A., Kate, A.N., Kumbhar, A.A., Khan, A.A., Rao, S.S., Gejji, S.P. (2015). Synthesis and biological evaluation of copper (II) pyrenethiosemicarbazone. RSC Advances,
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68) | Chadar, D., Rao, S.S., Khan, A., Gejji, S.P., Bhat, K.S., Weyhermüller, T., Salunke-Gawali, S. (2015). Benzo [α] phenoxazines and benzo [α] phenothiazine from vitamin K3: synthesis, molecular structures, DFT studies and cytotoxic activity. RSC Advances,
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69) | Chadar, D., Rao, S.S., Gejji, S.P., Ugale, B., Nagaraja, C.M., Nikalje, M., Salunke-Gawali, S. (2015). Regioselective synthesis of a vitamin K3 based dihydrobenzophenazine derivative: Its novel crystal structure and DFT studies. RSC Advances,
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70) | Raja, I.A., Gobre, V.V., Pinjari, R.V., Gejji, S.P. (2014). Encapsulation of alkyl and aryl derivatives of quaternary ammonium cations within cucurbit[n]uril (n = 6,7) and their inverted diastereomers: density functional investigations. Journal of Molecular Modeling,
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71) | Badave, K.D., Patil, S.S., Khan, A.A., Srinivas, D., Butcher, R.J., Gonnade, R.G., Puranik, V.G., Pinjari, R.V., Gejji, S.P., Rane, S.Y. (2014). Cu (ii) conjugation along the transformation of a vitamin K 3 derivative to a dinaphthoquinone methide radical. New Journal of Chemistry,
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72) | Peerannawar, S.R., Rao, S.S., Gejji, S.P. (2014). Density functional investigations on 2-naphthalenecarbonitrile dimerization within cucurbit[8]uril cavitand. Journal of Molecular Modeling,
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73) | Rahimian, M., Yeole, S.D., Gejji, S.P. (2014). Mechanistic Insights for β-Cyclodextrin catalyzed phosphodiester hydrolysis . Journal of Molecular Modeling,
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74) | Bartolotti, L.J., Rai, D., Kulkarni, A.D., Gejji, S.P., Pathak, R.K. (2014). Water clusters (H2O)n [n = 9-20] in external electric fields: Exotic OH stretching frequencies near breakdown. Computational and Theoretical Chemistry,
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75) | Peerannawar, S.R., Gejji, S.P. (2013). Structure and spectral characteristics of diquat-cucurbituril complexes from density functional theory. Journal of Molecular Modeling,
19 (11), 5113-5127. Google Scholar Citations,
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76) | Rahimian, M., Gejji, S.P. (2013). Probing mechanism of metal catalyzed hydrolysis of Thymidylyl (3′-O, 5′-S) thymidine phosphodiester derivatives. Journal of Molecular Modeling,
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77) | Rai, D., Kulkarni, A.D., Gejji, S.P., Bartolotti, L.J., Pathak, R.K. (2013). Exploring electric field induced structural evolution of water clusters, (H2O) n [n = 9–20]: Density functional approach. Journal of Chemical Physics,
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78) | Peerannawar, S.R., Gejji, S.P. (2013). Characterization of structure and 1H NMR of methyl viologen encapsulated noria and substituted noria hosts from density functional theory. Computational and Theoretical Chemistry,
1015, 44-51. Google Scholar Citations,
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79) | Peerannawar, S.R., Gejji, S.P. (2013). Theoretical investigations on vibrational spectra of pillar[5]arene-bis(pyridinium) complexes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
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80) | Kate, A.N., Kumbhar, A.A., Sapre, A.V., Peerannawar, S.R., Gejji, S.P. (2013). Interaction of a Hydrated Electron with Anthracenethiosemicarbazone: A Pulse Radiolysis Study. Journal of Physical Chemistry A,
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81) | Kulkarni, A.D., Rai, D., Gejji, S.P., Bartolotti, L.J., Pathak, R.K. (2013). Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine···(H2O) 2 complex: many body analysis of clusters and molecular electrostatic potential investigations. International Journal of Quantum Chemistry,
113 (9), 1325-1332. Google Scholar Citations,
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82) | Peerannawar, S.R., Gejji, S.P. (2012). Molecular interactions between pillar[5]arene and bis(pyridinium) derivatives. Computational and Theoretical Chemistry,
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83) | Peerannawar, S. R., Gejji, S.P. (2012). Electronic structure, molecular electrostatic potential and spectral characteristics of pillar [6]arene hosts and their complexes with n-octyltriethylammonium ions. Physical Chemistry Chemical Physics,
14 (24), 8711-8722. Google Scholar Citations,
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84) | Rahimian, M., Gejji, S.P. (2012). Density functional investigations on alkali metal (Li, Na, K) catalyzed thymidylyl (3′–5′) thymidine phosphodiester hydrolysis. Computational and Theoretical Chemistry,
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85) | 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,
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86) | Khedkar, J.K., Gejji, S.P. (2012). Binding of nitrophenol isomers to calix[n]arene (n = 4, 6) hosts. Computational and Theoretical Chemistry,
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URL/DOI: http://dx.doi.org/10.1016/j.comptc.2012.04.021
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87) | Khedkar, J.K., Jagtap, K.K., Pinjari, R.V., Ray, A.K., Gejji, S.P. (2012). Binding of rhodamine B and kiton red S to cucurbit[7]uril: density functional investigations. Journal of Molecular Modeling,
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88) | Peerannawar, S.R., Gobre, V.V., Gejji, S.P. (2012). Binding of Viologen Derivatives to Cucurbit[8]uril. Computational and Theoretical Chemistry,
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89) | Balte, A.S., Goyal, P.K., Gejji, S.P. (2012). Theoretical studies on the encapsulation of Paracetamol in the α, β and γ cyclodextrins. Journal of Chemical and Pharmaceutical Research,
4 (5), 2391-2399. Google Scholar Citations,
ISSN(print/online): 0975-7384,
URL/DOI: http://jocpr.com/vol4-iss5-2012/JCPR-2012-4-5-2391-2399.pdf
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90) | Peerannawar, S.R., Gobre, V.V., Gejji, S.P. (2011). Molecular Electrostatic Potentials in Cucurbit[n]uril (n=13-16) Hosts. Computational and Theoretical Chemistry,
966 (1-3), 154-158. Google Scholar Citations,
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91) | Khedkar, J.K., Pinjari, R.V., Gejji, S.P. (2011). Electronic Structure, Molecular Electrostatic Potentials, Vibrational Spectra in Substituted Calix[n]arenes (n = 4, 5) from Density Functional Theory. Journal of Physical Chemistry A,
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92) | Gobre, V.V., Dixit, P.H., Khedkar, J.K., Gejji , S.P. (2011). Electronic structure, vibrational spectra and 1H NMR of halide ion (F−, Cl− and Br−) encapsulated bambus[6]uril from density functional theory. Computational and Theoretical Chemistry,
976, 76-82. Google Scholar Citations,
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93) | Rai, D., Kulkarni, A.D., Gejji, S.P., Pathak, R.K. (2011). Methanol Clusters (CH3OH)n, n=3-6 in External Electric Fields: Density Functional Theory Approach. Journal of Chemical Physics,
135 (2), 24307. Google Scholar Citations,
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94) | Bhat, S.S., Kumbhar, A.A., Heptullah, H., Khan, A.A., Gobre, V.V., Gejji, S.P., Puranik, V.G. (2011). Synthesis, electronic structure, DNA and protein binding, DNA cleavage, and anticancer activity of fluorophore-labeled copper (II) complexes. Inorganic Chemistry,
50 (2), 545-558. Google Scholar Citations,
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95) | Pinjari, R.V., Gejji, S.P. (2010). On the Binding of SF6 to Cucurbit[6]uril Host: Density Functional Investigations. Journal of Physical Chemistry A,
114 (6), 2338-2343. Google Scholar Citations,
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96) | Gobre, V.V., Pinjari, R.V., Gejji, S.P. (2010). Density Functional Investigations on the Charge Distribution, Vibrational Spectra, and NMR Chemical Shifts in Cucurbit[n]uril (n = 5−12) Hosts. Journal of Physical Chemistry A,
114 (12), 4464-4470. Google Scholar Citations,
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97) | Pinjari, R.V., Khedkar, J.K., Gejji, S.P. (2010). Cavity diameter and height of cyclodextrins and cucurbit[n]urils from the molecular electrostatic potential topography. Journal of Inclusion Phenomena and Macrocyclic Chemistry,
66 (3-4), 371-380. Google Scholar Citations,
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98) | Dixit, P.H., Pinjar, R.V., Gejji, S.P. (2010). Electronic Structure and 1H NMR Chemical Shifts in Host-Guest Complexes of Cucurbit[6]uril and sym-Tetramethyl Cucurbit[6]uril with Imidazole Derivatives. Journal of Physical Chemistry A,
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99) | Khedkar, J.K., Gobre, V.V., Pinjari, R.V., Gejji, S.P. (2010). Electronic Structure and Normal Vibrations in (+)-Catechin and (−)-Epicatechin Encapsulated β-Cyclodextrin. Journal of Physical Chemistry A,
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100) | Pinjari, R.V., Gobre, V.V., Gejji, S.P. (2010). Structure and Vibrational Spectra of Sulfur Hexafluoride Encapsulated α-Cyclodextrin. Journal of Molecular Structure: THEOCHEM,
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101) | Gobre, V.V., Pinjari, R.V., Gejji, S.P. (2010). Structure and Normal Vibrations in Xanthine and its Methyl derivatives from First Principle Calculations. Journal of Molecular Structure: THEOCHEM,
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102) | Sanap, S.P., Ghosh, S., Jabgunde, A.M., Pinjari, R.V., Gejji, S.P., Singh, S., Chopade, B.A., Dhavale, D.D. (2010). Synthesis, computational study and glycosidase inhibitory activity of polyhydroxylated conidine alkaloids- a bicyclic iminosugar. Organic and Biomolecular Chemistry,
8 (14), 3307-3315. Google Scholar Citations,
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URL/DOI: http://dx.doi.org/10.1039/C004690F
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103) | Feizi, N., Pinjari, R.V., Gejji, S.P., Sayyed, F.B., Gonnade, R., Rane, S.Y. (2010). Crystal structure, NMR and theoretical investigations on 2-(o-hydroxy-anilino)-1,4-napthoquinone. Journal of Molecular Structure,
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104) | Rai, D., Kulkarni, A.D., Gejji, S.P., Pathak, R.K. (2009). Is high electric field capable of selectively inducing a covalent-like bond between polar and non-polar molecular species?. Theoretical Chemistry Accounts,
123 (5-6), 501-511. Google Scholar Citations,
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URL/DOI: http://dx.doi.org/10.1007/s00214-009-0570-8
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105) | Pinjari, R.V., Kaptan, S.S., Gejji, S.P. (2009). Alkali Metals (Li, Na, and K) in Methyl Phosphodiester Hydrolysis . Physical Chemistry Chemical Physics,
11 (26), 5253-5262. Google Scholar Citations,
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106) | Pinjari, R.V., Gejji, S.P. (2009). Inverted Cucurbit[n]urils: Density Functional Investigations on the Electronic Structure, Electrostatic Potential and NMR Chemical Shifts . Journal of Physical Chemistry A,
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107) | Joshi, K.A., Patil D.D., Gejji, S.P. (2009). Molecular electrostatic potential in aromatic substituted 4-hydroxyquino-2-lones: Glycine/NMDA receptor antagonist . Journal of Molecular Modeling,
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108) | Jadhav, V.H., Bande, O.P., Pinjari, R.V., Gejji, S.P., Puranik, V.G., Dhavale, D.D. (2009). Synthesis and Conformational Study of Chiral Oxepines: The Baylis-Hillman Reaction and RCM Approach with Sugar Aldehyde. The Journal of Organic Chemistry,
74 (17), 6486-6494. Google Scholar Citations,
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URL/DOI: http://dx.doi.org/10.1021/jo900660q
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109) | Pinjari, R.V., Gejji, S.P. (2008). Electronic Structure, Molecular Electrostatic Potential, and NMR Chemical Shifts in Cucurbit[n]urils (n = 5−8), Ferrocene, and Their Complexes. Journal of Physical Chemistry A,
112 (49), 12679-12686. Google Scholar Citations,
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URL/DOI: http://dx.doi.org/10.1021/jp807268v
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110) | Pinjari, R.V., Joshi, K.A., Gejji, S.P., (2008). Theoretical studies on the electronic structure, charge distribution and vibrational spectra of diglyme–M+-AsF6− (M = Li, Na, K). Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
71 (3), 1056-1062. Google Scholar Citations,
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111) | Gejji, S.P., Dhumal, N.R. (2008). Molecular interactions and vibrations in CH3(OCH2CH2) 2OCH3-M+-X- (M= Li, Na, K and X= PF6, AsF6, SbF6): An ab initio study . Journal of Molecular Structure: THEOCHEM,
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112) | Rai, D., Kulkarni, A.D., Gejji, S.P., Pathak, R.K. (2008). Water clusters (H2O) n, n= 6–8, in external electric fields. Journal of Chemical Physics,
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113) | Gejji, S.P., Patil, D.D., Joshi, K.A. (2007). Electronic structure, charge distribution and vibrational characteristics of glycine/NMDA receptor antagonists. . Journal of Molecular Structure: THEOCHEM,
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URL/DOI: http://dx.doi.org/10.1016/j.theochem.2007.02.027
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114) | Gejji, S.P., Pinjari, R.V., Joshi, K.A. (2007). Theoretical studies on hydrogen bonding, NMR chemical shifts and electron density topography in α, β and γ-Cyclodextrin conformers. Journal of Physical Chemistry A,
111 (51), 13583-13589. Google Scholar Citations,
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URL/DOI: http://dx.doi.org/10.1021/jp074539w
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115) | Gejji, S.P., Dhumal, N.R., Pinjari, R.V. (2007). Theoretical studies on NMR chemical shifts in azacubanes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
67 (3), 1144-1149. Google Scholar Citations,
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URL/DOI: http://dx.doi.org/10.1016/j.saa.2006.10.002
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116) | Rai, D., Joshi, H., Kulkarni, A.D., Gejji, S.P., Pathak, R.K. (2007). Electric field effects on aromatic and aliphatic hydrocarbons: a density-functional study. Journal of Physical Chemistry A,
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117) | Kaulgud, T.V., Dhumal, N.R., Gejji, S.P. (2006). Electronic structure and normal vibrations of CH3(OCH2CH2)(n)OCH3-M+-CF3SO3-(n=2-4, M = Li, Na, K). Journal of Physical Chemistry A,
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118) | Gejji, S.P., Pinjari, R.V., Joshi, K.A. (2006). Molecular Electrostatic Potentials and Hydrogen Bonding in α-, β-, and γ-Cyclodextrins. Journal of Physical Chemistry A,
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