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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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, 142 (21), 214309. Google Scholar Citations, ISSN(print/online): 0021-9606/1089-7690, URL/DOI: http://dx.doi.org/10.1063/1.4921380
61)    Rao, S.S., Bejoy, N.R., Gejji, S.P. (2015). Hydrogen Bonding, 1H NMR, and Molecular Electron Density Topographical Characteristics of Ionic Liquids Based on Amino Acid Cations and Their Ester Derivatives. Journal of Physical Chemistry A, 119 (32), 8752-8764. Google Scholar Citations, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/acs.jpca.5b04659
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, 1088, 56-63. Google Scholar Citations, ISSN(print/online): 0022-2860/1872-8014, URL/DOI: http://dx.doi.org/10.1016/j.molstruc.2015.01.053
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, 212, 885-899. Google Scholar Citations, ISSN(print/online): 0167-7322/1873-3166, URL/DOI: http://dx.doi.org/10.1016/j.molliq.2015.10.012
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, ISSN(print/online): 2210-271X/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.comptc.2015.01.012
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, 5 (100), 82549-82563. Google Scholar Citations, ISSN(print/online): 2046-2069, URL/DOI: http://dx.doi.org/10.1039/c5ra14949e
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, 17 (39), 7482-7485. Google Scholar Citations, ISSN(print/online): 1466-8033, URL/DOI: http://dx.doi.org/10.1039/c5ce01156f
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, 5 (59), 47476-47487. Google Scholar Citations, ISSN(print/online): 2046-2069, URL/DOI: http://dx.doi.org/10.1039/C5RA00020C
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, 5 (71), 57917-57929. Google Scholar Citations, ISSN(print/online): 2046-2069, URL/DOI: http://dx.doi.org/10.1039/C5RA08496B
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, 5 (93), 76419-76423. Google Scholar Citations, ISSN(print/online): 2046-2069, URL/DOI: http://dx.doi.org/10.1039/c5ra13169c
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, 38 (1), 277-284. Google Scholar Citations, ISSN(print/online): 1144-0546/1369-9261, URL/DOI: http://dx.doi.org/10.1039/C3NJ00783A
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, 20, 2073. Google Scholar Citations, ISSN(print/online): 1610-2940/0948-5023, URL/DOI: http://dx.doi.org/10.1007/s00894-014-2073-3
73)    Rahimian, M., Yeole, S.D., Gejji, S.P. (2014). Mechanistic Insights for β-Cyclodextrin catalyzed phosphodiester hydrolysis . Journal of Molecular Modeling, 20 (4), 2198. Google Scholar Citations, ISSN(print/online): 1610-2940/0948-5023, URL/DOI: http://dx.doi.org/10.1007/s00894-014-2198-4
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, 1044, 66-73. Google Scholar Citations, ISSN(print/online): 2210-271X/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.comptc.2014.06.006
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, ISSN(print/online): 1610-2940/0948-5023, URL/DOI: http://dx.doi.org/10.1007/s00894-013-1980-z
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, 19 (3), 1027-1037. Google Scholar Citations, ISSN(print/online): 1610-2940/0948-5023, URL/DOI: http://dx.doi.org/10.1007/s00894-012-1630-x
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, 138 (4), 44304. Google Scholar Citations, ISSN(print/online): 0021-9606/1089-7690, URL/DOI: http://dx.doi.org/10.1063/1.4776214
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, ISSN(print/online): 2210-271X/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.comptc.2013.04.005
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, 104, 368-376. Google Scholar Citations, ISSN(print/online): 1386-1425/1873-3557, URL/DOI: http://dx.doi.org/10.1016/j.saa.2012.11.074
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, 117 (26), 5447-5453. Google Scholar Citations, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp402202s
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, ISSN(print/online): 0020-7608/1097-461X, URL/DOI: http://dx.doi.org/10.1002/qua.24287
82)    Peerannawar, S.R., Gejji, S.P. (2012). Molecular interactions between pillar[5]arene and bis(pyridinium) derivatives. Computational and Theoretical Chemistry, 999, 169-178. Google Scholar Citations, ISSN(print/online): 2210-271X/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.comptc.2012.08.034
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, ISSN(print/online): 1463-9076/1463-9084, URL/DOI: http://dx.doi.org/10.1039/C2CP23280D
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, 984, 57-67. Google Scholar Citations, ISSN(print/online): 2210-271X/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.comptc.2012.01.014
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, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp3006519
86)    Khedkar, J.K., Gejji, S.P. (2012). Binding of nitrophenol isomers to calix[n]arene (n = 4, 6) hosts. Computational and Theoretical Chemistry, 991, 201-211. Google Scholar Citations, ISSN(print/online): 2210-271X/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.comptc.2012.04.021
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, 18 (8), 3743–3750. Google Scholar Citations, ISSN(print/online): 1610-2940/0948-5023, URL/DOI: http://dx.doi.org/10.1007/s00894-012-1375-6
88)    Peerannawar, S.R., Gobre, V.V., Gejji, S.P. (2012). Binding of Viologen Derivatives to Cucurbit[8]uril. Computational and Theoretical Chemistry, 983, 16-24. Google Scholar Citations, ISSN(print/online): 2210-271X/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.comptc.2011.12.013
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
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, ISSN(print/online): 2210-271X/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.comptc.2011.02.029
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, 115 (38), 10624-10637. Google Scholar Citations, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp205441s
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, ISSN(print/online): 2210-271X/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.comptc.2011.08.003
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, ISSN(print/online): 0021-9606/1089-7690, URL/DOI: http://dx.doi.org/10.1063/1.3605630
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, ISSN(print/online): 0020-1669/1520-510X, URL/DOI: http://dx.doi.org/10.1021/ic101534n
  

Publications Before 2011


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, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp9090602
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, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp100904c
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, ISSN(print/online): 1388-3127/1573-1111, URL/DOI: http://dx.doi.org/10.1007/s10847-009-9657-z
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, 114 (40), 10906-10916. Google Scholar Citations, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp107289s
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, 114 (29), 7725-7732. Google Scholar Citations, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp102304j
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, 957, 77-83. Google Scholar Citations, ISSN(print/online): 0166-1280/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.theochem.2010.07.010
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, 960 (1-3), 86-92. Google Scholar Citations, ISSN(print/online): 0166-1280/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.theochem.2010.08.026
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, ISSN(print/online): 1477-0520/1477-0539, URL/DOI: http://dx.doi.org/10.1039/C004690F
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, 966 (1-3), 144-151. Google Scholar Citations, ISSN(print/online): 0022-2860/1872-8014, URL/DOI: http://dx.doi.org/10.1016/j.molstruc.2009.12.029
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, ISSN(print/online): 1432-881X/1432-2234, URL/DOI: http://dx.doi.org/10.1007/s00214-009-0570-8
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, ISSN(print/online): 1463-9076/1463-9084, URL/DOI: http://dx.doi.org/10.1039/B812000E
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, 113 (7), 1368-1376. Google Scholar Citations, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp809293s
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, 15, 383-390. Google Scholar Citations, ISSN(print/online): 1610-2940/0948-5023, URL/DOI: http://dx.doi.org/10.1007/s00894-008-0411-z
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, ISSN(print/online): 0022-3263/1520-6904, URL/DOI: http://dx.doi.org/10.1021/jo900660q
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, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp807268v
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, ISSN(print/online): 1386-1425/1873-3557, URL/DOI: http://dx.doi.org/10.1016/j.saa.2008.02.047
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, 859 (1-3), 86-92. Google Scholar Citations, ISSN(print/online): 0166-1280/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.theochem.2008.03.005
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, 128 (3), 34310. Google Scholar Citations, ISSN(print/online): 0021-9606/1089-7690, URL/DOI: http://dx.doi.org/10.1063/1.2816565
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, 813 (1), 9-19. Google Scholar Citations, ISSN(print/online): 0166-1280/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.theochem.2007.02.027
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, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp074539w
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, ISSN(print/online): 1386-1425/1873-3557, URL/DOI: http://dx.doi.org/10.1016/j.saa.2006.10.002
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, 111 (37), 9111-9121. Google Scholar Citations, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp074051v
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, 110 (29), 9231-9239. Google Scholar Citations, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp062431v
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, 110 (48), 13073-13080. Google Scholar Citations, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp065169z
119)    Gejji, S.P., Talawar, M.B., Mukundan, T., Kurian, E.M. (2006). Quantum chemical, ballistic and explosivity calculations on 2,4,6,8-tetranitro-1,3,5,7-tetraaza cyclooctatetraene : A new high energy molecule. Journal of Hazardous Materials, 134 (1), 36-40. Google Scholar Citations, ISSN(print/online): 0304-3894/1873-3336, URL/DOI: http://dx.doi.org/10.1016/j.jhazmat.2005.10.049
120)    Todkary, A.V., Dalvi, R., Salunke-Gawali, S., Linares, J., Marrot, J., Varret, F., Yakhmi, J.V., Bhadbhade, M., Srinivas, D., Gejji, S.P., Rane, S.Y. (2006). SOM assembly of hydroxynaphthoquinone and its oxime: Polymorphic X-ray structures and EPR studies. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 63 (1), 130-138. Google Scholar Citations, ISSN(print/online): 1386-1425/1873-3557, URL/DOI: http://dx.doi.org/10.1016/j.aa.2005.04.054
121)    Gejji, S.P., Dhumal, N.R. (2006). Theoretical investigations of electronic structure and tautomerism in ground and excited states of 1-[N-(4-Fluorophenyl)]naphthaldimine. Journal of Molecular Structure: THEOCHEM, 758 (2), 259-262. ISSN(print/online): 0166-1280/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.theochem.2005.10.011
122)    Gejji, S.P., Dhumal, N.R. (2006). Theoretical Investigations on Structure, electrostatic potentials and vibrational frequencies of Li+-CH3-O-(CH2-CH2-O)n-CH3 (n=3-7) conformers. Theoretical Chemistry Accounts, 115 (4), 308-321. Google Scholar Citations, ISSN(print/online): 1432-881X/1432-2234, URL/DOI: http://dx.doi.org/10.1007/s00214-005-0045-5
124)    Gejji, S.P., Dhumal, N.R. (2006). Theoretical studies on blue versus red shifts in diglyme-M+-X─ (M= Li, Na, K and X= CF3SO3, PF6, (CF3SO2)2N). Journal of Physical Chemistry A, 110 (1), 219-227. Google Scholar Citations, ISSN(print/online): 1089-5639/1520-5215, URL/DOI: http://dx.doi.org/10.1021/jp054209g
125)    Gejji, S.P., Dhumal, N.R. (2006). Theoretical studies on blue versus red shifts in diglyme-M+X─ (M=Li, Na, K and X=BF4, ClO4, SCN). Journal of Molecular Structure: THEOCHEM, 758 (2), 233-240. Google Scholar Citations, ISSN(print/online): 0166-1280/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.theochem.2005.09.013
126)    Gejji, S.P., Patil, U.N., Dhumal, N.R. (2005). Erratum to ‘Molecular electrostatic potentials and electron densities in nitrocubanes C8H8−α(NO2)α (α=1–8): ab initio and density functional study. Journal of Molecular Structure: THEOCHEM, 718, 237-247. ISSN(print/online): 0166-1280/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.theochem.2004.12.026
127)    Gejji, S.P., Joshi, K.A. (2005). Electronic structure and vibrational analysis of AHA---HX complexes. Chemical Physics Letters, 415 (1), 110-114. Google Scholar Citations, ISSN(print/online): 0009-2614/1873-4448, URL/DOI: http://dx.doi.org/10.1016/j.cplett.2005.08.095
128)    Gejji, S.P., Joshi, K.A. (2005). Molecular electrostatic potentials and electron densities in azatriprismanes and Nitroazatriprismanes. Theoretical Chemistry Accounts, 113 (3), 167-177. Google Scholar Citations, ISSN(print/online): 1432-881X/1432-2234, URL/DOI: http://dx.doi.org/10.1007/s00214-004-0621-0
129)    Gejji, S.P., Joshi, K.A. (2005). Molecular Electrostatic Potentials and Electron Densities in Nitrotriprismanes . Journal of Molecular Structure: THEOCHEM, 724 (1), 87-93. Google Scholar Citations, ISSN(print/online): 0166-1280/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.theochem.2005.02.050
130)    Joshi, K.A., Deshpande, M.S., Kumbhar, A.S., Butcher, R.J., Gejji, S.P. (2005). Theoretical and experimental investigations on the structure and vibrational spectra of 4-{[(1Z)-1-methyl-3-oxobut-1-enyl]amino}benzoic acid. Journal of Molecular Structure: THEOCHEM, 722 (1), 57-63. ISSN(print/online): 0166-1280/1872-7999, URL/DOI: http://dx.doi.org/10.1016/j.theochem.2004.12.041
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