List of Publications

Electronic structure and normal vibrations of CH3(OCH2CH2)nOCH3-M+CF3SO3– (n=2-4, M=Li, Na and K).
T. V. Kaulgud, N. R. Dhumal, S. P. Gejji
J. Phys. Chem. A 110, 9231- 9239 (2006).

Theoretical studies on blue versus red shifts in diglyme-M+-X─ (M= Li, Na, K and
X= CF3SO3, PF6, (CF3SO2)2N)).
N. R. Dhumal, S. P. Gejji
J. Phys. Chem. A 110, 219- 227 (2006).

Quantum chemical, ballistic and explosivity calculations on 2,4,6,8-tetranitro1,3,5,7-tetraaza cyclooctatetraene : A new high energy molecule.
S. P. Gejji, M. B. Talawar, T. Mukundan, E. M. Kurian
Journal of Hazardous materials 134, 36- 40 (2006).

Theoretical Investigations on Structure, electrostatic potentials and vibrational
frequencies of Li+-CH3-O-(CH2-CH2-O)n-CH3 (n=3-7) conformers.
N. R. Dhumal, S. P. Gejji
Theor. Chem. Acc. 115, 308- 321 (2006).

Theoretical
studies
in
local
coordination
and
vibrational
spectra
M+CH3O(CH2CH2O)nCH3 (n=3-7) complexes (M=Na, K, Mg and Ca).
N. R. Dhumal, S. P. Gejji
Chem. Phys. 323, 595- 605 (2006).
of

Theoretical investigations of electronic structure and tautomerism in ground and
excited states of 1-[N-(4-Fluorophenyl)]naphthaldimine.
N. R. Dhumal, S. P. Gejji
J. Mol. Struct. (THEOCHEM) 758, 259- 262 (2006).

Theoretical studies on blue versus red shifts in diglyme-M+X─ (M=Li, Na, K and
X=BF4, ClO4, SCN).
N. R. Dhumal, S. P. Gejji
J. Mol. Struct. (THEOCHEM) 758, 233- 240 (2006).

SOM assembly of hydroxynaphthoquinone and its oxime: Polymorphic X-ray
structures and EPR studies.
A. V. Todkary, R. Dalvi, S. Salunke-Gawali, J. Linares, F. Varret. J. Marrot, J. V.
Yakhmi. M. Bhadbhade, D. Srinivas, S. P. Gejji, S. Y. Rane.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
63, 130- 138 (2006).

Electronic structure and vibrational analysis of AHA---HX complexes.
K. A. Joshi, S. P. Gejji
Chem.Phys. Lett. 415, 110- 114 (2005).

Molecular Electrostatic Potentials and Electron Densities in Nitrotriprismanes.
K. A. Joshi, S. P. Gejji
J. Mol. Struct. (THEOCHEM) 724, 87- 93 (2005).

Theoretical investigations on the structure and vibrational spectra of
N-(2-hydroxy-1-naphthylidene)threonine.
K. A. Joshi, P. Aiswarya Lakshmi, S. P. Gejji
J. Mol. Struct. (THEOCHEM) 723, 159- 164 (2005).

Theoretical and experimental investigations on the structure and vibrational
spectra of 4-{[(1Z)-1-methyl-3-oxobut-1-enyl]amino}benzoic acid.
K. A. Joshi, M. S. Deshpande, A. S. Kumbhar, R. J. Butcher, S. P. Gejji
J. Mol. Struct. (THEOCHEM) 722, 57- 63 (2005).

Molecular electrostatic potentials and electron densities in azatriprismanes and
Nitroazatriprismanes.
K.A. Joshi, S. P. Gejji
Theor. Chem. Acc., 113, 167- 177 (2005).

Hydrogen bonding motif in 2-hydroxy-1,4-naphthoquinone.
N. R. Dhumal, A. V. Todkary, S. Y. Rane, S. P. Gejji
Theor. Chem. Acc. 113, 161- 166 (2005).

Molecular Electrostatic Potentials and Electron Densities in Nitroazacubanes.
N. R. Dhumal, U. N. Patil, S. P Gejji
J. Chem. Phys., 120, 749- 755 (2004).

Theoretical investigations of the C-H---N interactions and molecular electrostatic
potentials: aza derivatives of cubane.
N. R. Dhumal, S. P. Gejji
Chem. Phys. Lett. 397, 185- 193 (2004).

Red versus blue shifts in trimethylammoniumhexafluorosilicate
N. R. Dhumal, S. P. Gejji
Chem. Phys. Lett. 393, 355- 360 (2004).

Molecular electrostatic potentials and electron densities in nitrocubanes C8H8-α
(NO2)α (α =1 - 8) : ab initio and density functional study.
S. P. Gejji, U. N. Patil, N. R. Dhumal
J. Mol. Struct. (THEOCHEM), 681, 117- 127 (2004).

Theoretical studies on the molecular electron densities and electrostatic potentials
in azacubanes.
U. N. Patil, N. R. Dhumal, S. P. Gejji
Theor. Chem Acc., 112, 27- 32 (2004).

Hartree-Fock and Density Functional Studies on the Structure and Vibrational
Frequencies of N-2- (6-Aminopyridine)-N’-arylthioureas.
S. P. Gejji, K. A. Joshi
Internet Electron. J. Mol. Des. 2, 757- 767 (2003).

Hydrogen bonding effects on charge distribution and vibrational spectra of N–(2–
carboxyphenyl)salicylidenimine tautomers.
N. R. Dhumal, S. P. Gejji
J. Mol. Struct. (THEOCHEM), 640, 117- 122 (2003).

Ab initio and density functional studies on the structure and vibrational spectra of
2-hydroxy-1, 4-naphthoquinone-1-oxime derivatives.
K. A. Joshi, D. R. Thube,S. Y. Rane, S. P. Gejji
Theor. Chem Acc.110, 322- 327 (2003)

Theoretical and experimental investigation on the structure and vibrational spectra
of 2-hydroxy-3-methyl-1, 4-napthoquione-1-oxime.
D. R. Thube, A. V. Todkary, K. A. Joshi, S. Y.Rane, S. P. Gejji, S.A. Salunke,
J. Marrot, F. Varret.
J. Mol. Struct. (THEOCHEM ) 622, 211- 219 (2003).

Hartree-Fock and density functional studies on the structure and vibrational
frequencies of quinoxalines- the building blocks for dendrimers.
A. S. Kumbhar, N. R. Dhumal, S. P. Gejji
J. Mol. Struct. (THEOCHEM) 589, 301- 309 (2002).

Ab initio structure and vibrational frequencies of lithium aromatic sulfonyl imide
salt.
S. P. Gejji, P. R. Agrawal, N. R. Dhumal
Theor. Chem Acc. 107, 351- 356 (2002).

Theoretical investigation on the structure and vibrational frequencies of Schiff’s
base ligand 1-(salicylaldimino)-3-biuret.
D. R. Thube, N. R. Dhumal, S. Y. Rane, S. P. Gejji
J. Mol. Struct. (THEOCHEM), 585, 159- 165 (2002).

Hartree Fock and density functional studies on the structure and vibrational
frequencies of quinone derived Schiff’s Base ligand.
D. R. Thube, N. R. Dhumal, S. Y. Rane, S. P. Gejji
J. Mol. Struct. (THEOCHEM), 579, 139- 146 (2002).

Theoretical investigation on structure, electrostatic potential and vibrational
frequencies of diglyme and Li+-(diglyme) conformers.
S. P. Gejji, S. R. Gadre, V. J. Barge
Chem. Phys. Letters, 344, 527- 535 (2001).

Radiation chemical oxidation of aniline derivatives.
T. S Singh, S. P. Gejji, B. S. M Rao, Hari Mahan, J. P. Mittal
J. Chem. Soc. Perkin. Trans, 2, 1205- 1211 (2001).

Ab initio structure and vibrational frequencies of (CF3SO2)2NLi+ ion pairs.
S. P. Gejji, C. H. Suresh, K. Babu, S. R. Gadre
J. Phys. Chem. A 103, 7474- 7480 (1999).

Theoretical studies on the structure of M+ BF4- ion pairs M=Li+, NH4+: the role of
electrostatics and electron correlation.
C. H. Suresh, S. R. Gadre, S. P. Gejji
Theor. Chem. Acc. 99, 151- 157 (1998).

The imide ion: potential energy surface and geometries.
P. Johansson, S. P. Gejji, J. Tegenfeldt, J. Lindgren
Electrochim. Acta, 43, 1375- 1379 (1998).

Electrostatic potential as a harbinger of cation co-ordination: CF3SO3─ ion as a
test example.
S. P. Gejji, L.J. Bartolotti, C. H. Suresh, S. R. Gadre
J. Phys. Chem. A 101, 5678- 5686 (1997).

Local coordination and conformation on polyether electrolytes: geometries of Mtriglyme complex (M=Li, Na, K, Mg and Ca) from ab initio molecular orbital
calculations.
P. Johansson, S. P. Gejji, J. Tegenfeldt, J. Lindgren
Solid State Ionics, 86, 297- 302 (1996).

Conformational Changes Induced by Metal Ion Coordination: Lithium (I)Diglyme.
S. P. Gejji, P. Johansson, J. Tegenfeldt, J. Lindgren
Comput. Polymer Science, 5, 99- 105 (1995).

Contact ion pair formation and ether oxygen coordination in the polymer
electrolytes M[N(CF3SO2)2]2PEOn for M= Mg, Ca, Sr and Ba.
A. Bakker, S. P. Gejji, J. Tegenfeldt, K. Hermansson
Polymer, 36, 4371- 4378 (1995).

Structure and Vibrational Frequencies of the Molecular Trichloromethanesulfnoic
Acid and Its Anion from ab Initio Calculations.
S. P. Gejji, K. Hermansson, J. Lindgren
J. Phys. Chem. 98, 8687- 8692 (1994).

Conformational Analysis of poly(ethylene oxide) oligomers : diglyme
S. P. Gejji, J. Tegenfeldt, J. Lindgren.
Chem. Phys. Lett. 226, 427- 432 (1994).

Geometrical and Vibrational Frequencies of the Lithium Triflate Ion Pair
S. P. Gejji, K. Hermansson, J. Lindgren, J. Tegenfeldt.
J. Phys. Chem. 97, 11402- 11407 (1993).

Ab-Initio Vibrational Frequencies of the Triflate Ion.
S. P. Gejji, K. Hermansson, J. Lindgren
J. Phys. Chem. 97, 3712- 3715 (1993).

Ab-Initio Vibrational Frequencies of the Triflic Acid Molecule.
S. P. Gejji, K. Hermansson, J. Lindgren
J. Phys. Chem. 97, 6986- 6989 (1993).

Theoretical studies on Solid Ammonia 2. Nuclear Quadrupole Couplling
Constants for 14N and 2H.
S. P. Gejji, S. Lunell
J. Phys. Chem. 94, 4447- 4449 (1990).

Theoretical Study of the Short Asymmetric [O---H---O] Hydrogen Bond in Solid
Potassium Hydrogen Diformate, Including Electron Correlation.
S. P. Gejji, O. E. Taurian, S. Lunell
J. Phys. Chem. 94, 4449- 4452 (1990).

Analysis of atomic electron momentum densities: use of information entropies in
coordinate and momentum space.
S. R. Gadre, R. D. Bendale, S. P. Gejji
Chem. Phys. Letters 117, 138- 142 (1985).

Refinement of electron momentum densities of ionic solids using an experimental
energy constraint.
S. R. Gadre, S. P. Gejji
Chem. Phys. Letters 109, 584- 586 (1984).

Extraction of molecular electron momentum densities from electron density
contour maps.
S. R. Gadre, S. P. Gejji
Chem. Phys. Letters 112, 45- 48 (1984).

From molecular electron density to electron momentum densities.
R.K. Pathak, S. P. Gejji, S. R. Gadre
Phys. Rev. A 29, 3402- 3405 (1984).

Use of energy constraint for refinement of electron momentum densities.
S. R. Gadre, S. P. Gejji
J. Chem. Phys. 80, 1175- 1178 (1984).

Electron density to electron momentum density: The use of an energy constraint.
S. R. Gadre, S. P. Gejji, R. K. Pathak
Phys. Rev. A 27, 3328- 3331 (1983).

Direct and reverse transformations between electron density and electron
momentum density: connection with the locally averaged method.
S. R. Gadre, S. P. Gejji, R. K. Pathak
Phys. Rev. A 28, 462- 463 (1983).

Hartree-Fock momentum expectation values of atoms and ions.
S. R. Gadre, S. P. Gejji, S. Chakravorty
At. Data Nucl. Data Tables 28, 477- 491 (1983).

Electron momentum distributions and atomic <rn> expectation values.
S. R. Gadre, S. P. Gejji, N. Venkatalaxmi
Phys. Rev. A 26, 168- 170 (1982).