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1

Molecular electrostatic potentials in Cucurbit[n]uril (n = 13–16) hosts

Swarada R. Peerannawar, Vivekanand V. Gobre, Shridhar P. Gejji

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

2

Cavity diameter and height of cyclodextrins and cucurbit[n]urils from the molecular electrostatic potential topography

Rahul V. Pinjari, Jayshree K. Khedkar, Shridhar P. Gejji

Journal:

Journal of Inclusion Phenomena and Macrocyclic Chemistry

Year:

2010

Language:

english

File:

PDF, 616 KB

english, 2010

3

Binding of viologen derivatives to cucurbit[8]uril

Swarada R. Peerannawar, Vivekanand V. Gobre, Shridhar P. Gejji

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 920 KB

english, 2012

4

Inverted Cucurbit[ n ]urils: Density Functional Investigations on the Electronic Structure, Electrostatic Potential, and NMR Chemical Shifts

Pinjari, Rahul V., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.05 MB

english, 2009

5

Binding of rhodamine B and kiton red S to cucurbit[7]uril: density functional investigations

Jayshree K. Khedkar, Krishna K. Jagtap, Rahul V. Pinjari, Alok Kumar Ray, Shridhar P. Gejji

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 696 KB

english, 2012

6

Electronic Structure, Molecular Electrostatic Potential, and NMR Chemical Shifts in Cucurbit[ n ]urils ( n = 5−8), Ferrocene, and Their Complexes

Pinjari, Rahul V., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.59 MB

english, 2008

7

Density Functional Investigations on the Charge Distribution, Vibrational Spectra, and NMR Chemical Shifts in Cucurbit[ n ]uril ( n = 5−12) Hosts

Gobre, Vivekanand V., Pinjari, Rahul V., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.28 MB

english, 2010

8

Encapsulation of alkyl and aryl derivatives of quaternary ammonium cations within cucurbit[n]uril (n = 6,7) and their inverted diastereomers: density functional investigations

Raja, Ishita A., Gobre, Vivekanand V., Pinjari, Rahul V., Gejji, Shridhar P.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.25 MB

english, 2014

9

Density functional investigations on 2-naphthalenecarbonitrile dimerization within cucurbit[8]uril cavitand

Peerannawar, Swarada R., Rao, Soniya S., Gejji, Shridhar P.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 792 KB

english, 2014

10

On the Binding of SF 6 to Cucurbit[6]uril Host: Density Functional Investigations

Pinjari, Rahul V., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.31 MB

english, 2010

11

Electronic Structure and 1 H NMR Chemical Shifts in Host-Guest Complexes of Cucurbit[6]uril and sym-Tetramethyl Cucurbit[6]uril with Imidazole Derivatives

Dixit, Priyanka H., Pinjari, Rahul V., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 7.51 MB

english, 2010

12

Density functional theory investigations on binding and spectral features of complexes of ferrocenyl derivatives with cucurbit [7]uril

Rao, Soniya S., Lande, Dipali N., Gejji, Shridhar P.

Journal:

Journal of Molecular Liquids

Year:

2016

Language:

english

File:

PDF, 2.19 MB

english, 2016

13

Encapsulation of benzimidazole derivatives within cucurbit[7]uril: Density functional investigations

Shewale, Maneesha N., Lande, Dipali N., Gejji, Shridhar P.

Journal:

Journal of Molecular Liquids

Year:

2016

Language:

english

File:

PDF, 2.32 MB

english, 2016

14

Bromine substituted aminonaphthoquinones: Synthesis, Characterization, DFT and metal ion binding studies†

Salunke-Gawali, Sunita, Agarwal, Gunjan, Lande, Deepali N, Chakravarty, Debamitra, Gejji, Shridhar P., Patil, Amit Shrinivas, Gosavi, Prajkta

Journal:

Year:

2016

Language:

english

File:

PDF, 9.18 MB

english, 2016

15

Probing Molecular Interactions in Functionalized Asymmetric Quaternary Ammonium Based Dicationic Ionic Liquids

Verma, Prakash L., Bartolotti, Libero J., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 3.01 MB

english, 2016

16

Encaged molecules in external electric fields: A molecular “tug-of-war”

Gurav, Nalini D., Gejji, Shridhar P., Bartolotti, Libero J., Pathak, Rajeev K.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 8.07 MB

english, 2016

17

Distinct Photophysical Behaviour and Transport of Cell-Impermeable [Ru(bpy)2dppz]2+ in Live Cells using Cucurbit[7]uril as Delivery System

Shinde, Meenakshi N, Rao, Soniya S, Gejji, Shridhar P., Kumbhar, Anupa Avinash

Journal:

Dalton Transactions

Year:

2018

Language:

english

File:

PDF, 981 KB

english, 2018

18

Modeling protic dicationic ionic liquids based on quaternary ammonium, imidazolium or pyrrolidinium cations and bis(trifluoromethanesulfonyl)imide anion: Structure and spectral characteristics

Verma, Prakash L., Gejji, Shridhar P.

Journal:

Journal of Molecular Graphics and Modelling

Year:

2018

Language:

english

File:

PDF, 7.62 MB

english, 2018

19

ChemInform Abstract: Radiation Chemical Oxidation of Aniline Derivatives

Thounaojam S. Singh, Shridhar P. Gejji, B. S. Madhava Rao, Hari Mohan, Jai P. Mittal

Journal:

Year:

2001

File:

PDF, 27 KB

2001

20

Refinement of electron momentum densities of ionic solids using an experimental energy constraint

Shridhar R. Gadre, Shridhar P. Gejji

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 269 KB

english, 1984

21

Extraction of molecular electron momentum densities from electron density contour maps

Shridhar R. Gadre, Shridhar P. Gejji

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 448 KB

english, 1984

22

Analysis of atomic electron momentum densities: Use of information entropies in coordinate and momentum space

Shridhar R. Gadre, Rajeev D. Bendale, Shridhar P. Gejji

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 383 KB

english, 1985

23

Conformational analysis of poly(ethylene oxide) oligomers: diglyme

Shridhar P. Gejji, Jörgen Tegenfeldt, Jan Lindgren

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 442 KB

english, 1994

24

Contact ion pair formation and ether oxygen coordination in the polymer electrolytes M[N(CF3SO2)2]2PEOn for M = Mg, Ca, Sr and Ba

Albert Bakker, Shridhar Gejji, Jan Lindgren, Kersti Hermansson, Michael M. Probst

Journal:

Year:

1995

Language:

english

File:

PDF, 1.02 MB

english, 1995

25

Local coordination and conformation in polyether electrolytes: Geometries of M-triglyme complexes (M = Li, Na, K, Mg and Ca) from ab-initio molecular orbital calculations

Patrik Johansson, Shridhar P. Gejji, Jörgen Tegenfeldt, Jan Lindgren

Journal:

Solid State Ionics

Year:

1996

Language:

english

File:

PDF, 445 KB

english, 1996

26

Theoretical studies in local coordination and vibrational spectra of M+CH3O(CH2CH2O)nCH3 (n = 2–7) complexes (M = Na, K, Mg and Ca)

Nilesh R. Dhumal, Shridhar P. Gejji

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 523 KB

english, 2006

27

Red versus blue shifts in trimethylammoiumhexafluorosilicate

Nilesh R Dhumal, Shridhar P Gejji

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 323 KB

english, 2004

28

Theoretical investigations of the C–H⋯N interactions and molecular electrostatic potentials: aza derivatives of cubane

Nilesh R. Dhumal, Shridhar P. Gejji

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 774 KB

english, 2004

29

Electronic structure and vibrational analysis of AHA⋯HX complexes

Kaustubh A. Joshi, Shridhar P. Gejji

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 361 KB

english, 2005

30

Crystal structure, NMR and theoretical investigations on 2-(o-hydroxy-anilino)-1,4-napthoquinone

Nourollah Feizi, Rahul V. Pinjari, Shridhar P. Gejji, Fareed B. Sayyed, Rajesh Gonnade, Sandhya Y. Rane

Journal:

Journal of Molecular Structure

Year:

2010

Language:

english

File:

PDF, 784 KB

english, 2010

31

SOM assembly of hydroxynaphthoquinone and its oxime: Polymorphic X-ray structures and EPR studies

Ashwini V. Todkary, Rupali Dalvi, Sunita Salunke-Gawali, Jorge Linares, François Varret, Jérôme Marrot, Jatinder V. Yakhmi, Mohan Bhadbhade, D. Srinivas, Shridhar P. Gejji, Sandhya Y. Rane

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2006

Language:

english

File:

PDF, 401 KB

english, 2006

32

Theoretical studies on NMR chemical shifts in azacubanes

Rahul V. Pinjari, Nilesh R. Dhumal, Shridhar P. Gejji

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2007

Language:

english

File:

PDF, 541 KB

english, 2007

33

Theoretical studies on the electronic structure, charge distribution and vibrational spectra of diglyme–M+-AsF6− (M = Li, Na, K)

Rahul V. Pinjari, Kaustubh A. Joshi, Shridhar P. Gejji

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2008

Language:

english

File:

PDF, 787 KB

english, 2008

34

Hydrogen bonding effects on charge distribution and vibrational spectra of N-(2-carboxyphenyl)salicylidenimine tautomers

Nilesh R. Dhumal, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 202 KB

english, 2003

35

Molecular electrostatic potentials and electron densities in nitrocubanes C8H8−α(NO2)α (α=1–8): ab initio and density functional study

Shridhar P Gejji, Ujwala N Patil, Nilesh R Dhumal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 577 KB

english, 2004

36

Erratum to “Molecular electrostatic potentials and electron densities in nitrocubanes (α=1–8): ab initio and density functional study” [J. Mol. Struct. (Theochem) 681 (2004) 117–127]

Shridhar P. Gejji, Ujwala N. Patil, Nilesh R. Dhumal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

File:

PDF, 37 KB

2005

37

Erratum to ‘Molecular electrostatic potentials and electron densities in nitrocubanes C8H8−α(NO2)α (α=1–8): ab initio and density functional study’

Shridhar P. Gejji, Ujwala N. Patil, Nilesh R. Dhumal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 624 KB

english, 2005

38

Theoretical and experimental investigations on the structure and vibrational spectra of 4-{[(1Z)-1-methyl-3-oxobut-1-enyl]amino}benzoic acid

Kaustubh A. Joshi, Megha S. Deshpande, Avinash S. Kumbhar, Ray J. Butcher, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 277 KB

english, 2005

39

Theoretical investigations on the structure and vibrational spectra of N-(2-hydroxy-1-naphthylidene)threonine

Kaustubh A. Joshi, P. Aiswarya Lakshmi, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 210 KB

english, 2005

40

Molecular electrostatic potentials and electron densities in nitrotriprismanes

Kaustubh A. Joshi, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 326 KB

english, 2005

41

Theoretical studies on blue versus red shifts in diglyme–M+–X− (M=Li, Na, K and X=BF4, ClO4, SCN)

Nilesh R. Dhumal, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 442 KB

english, 2006

42

Theoretical investigations of electronic structure and tautomerism in ground and excited states of 1-[N-(4-fluorophenyl)]naphthaldimine

Nilesh R. Dhumal, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 123 KB

english, 2006

43

Electronic structure, charge distribution and vibrational characteristics of glycine/NMDA receptor antagonists

Kaustubh A. Joshi, Dinanath D. Patil, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 802 KB

english, 2007

44

Molecular interactions and vibrations in CH3(OCH2CH2)2OCH3–M+–X− (M = Li, Na, K and X = PF6, AsF6, SbF6): An ab initio study

Nilesh R. Dhumal, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 319 KB

english, 2008

45

Structure and vibrational spectra of sulfur hexafluoride encapsulated α-cyclodextrin

Rahul V. Pinjari, Vivekanand V. Gobre, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 1016 KB

english, 2010

46

Structure and normal vibrations in xanthine and its methyl derivatives from first principle calculations

Vivekanand V. Gobre, Rahul V. Pinjari, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 1.25 MB

english, 2010

47

Theoretical investigations on structure, electrostatic potentials and vibrational frequencies of diglyme and Li+–(diglyme) conformers

Shridhar P Gejji, Shridhar R Gadre, Vishal J Barge

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 277 KB

english, 2001

48

The imide ion: potential energy surface and geometries

Patrik Johansson, Shridhar P. Gejji, Jörgen Tegenfeldt, Jan Lindgren

Journal:

Electrochimica Acta

Year:

1998

Language:

english

File:

PDF, 140 KB

english, 1998

49

Theoretical investigations on the structure and vibrational frequencies of Schiff's base ligand 1-(salicylaldimino)-3-biuret

Dilip R. Thube, Nilesh R. Dhumal, Sandhya Y. Rane, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 129 KB

english, 2002

50

Hartree–Fock and density functional studies on the structure and vibrational frequencies of quinoxalines—the building blocks for dendrimers

Avinash S Kumbhar, Nilesh R Dhumal, Shridhar P Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 211 KB

english, 2002