Theoretical and Computational Chemistry


Publications

  1. “Local hydrogen bonding between dioxin and ionic liquids” N. R. Dhumal , H. Kim, H. J. Kim (In preparation).

  2. “Proton transfer and normal vibration of room temperature ionic liquids in solution phase” N. R. Dhumal , H. J. Kim (In preparation). 30. “Weak electrostatic interactions in Dioxin-dimer” N. R. Dhumal , H. J. Kim (In preparation).

  3. “Graphene Oxide Supercapacitors: A Computer Simulation study” A. DeYoung, S. Park, N. R. Dhumal , Y. Shim, Y. Jung, H. J. Kim (In preparation)

  4. “Solvation of a-D-Glucose in Ionic Liquids and Water” H. Kim, N. R. Dhumal , H. J. Kim (Revision request J. Phys. Chem. B).

  5. “Molecular structure and interactions in the ionic liquid 1-ethyl-3- methylimidazolium bis(trifluoromethylsulfonyl)imide” N. R. Dhumal, K. Noack, J. Kiefer, H. J. Kim J. Phys. Chem. A 2014, 118 (13), 2547–2557.

  6. “Effect of Self-Assembled Monolayers on Charge Injection and Transport in Poly(3-hexylthiophene)-Based Field-Effect Transistors at Different Channel Length Scales” K. A. Singh, T. L. Nelson, J. A. Belot, T. M. Young, N. R. Dhumal , T. Kowalewski, R D. McCullough, P. Nachimuthu, S. Thevuthasan, L. M. Porter, ACS Appl. Mater Interface 2011, 3, 2973.

  7. “Electronic structure, molecular electrostatic potential and hydrogen bonding in DMSO–X complexes (X = ethanol, methanol and water)” N. R. Dhumal , Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2011, 79, 654.

  8. “Electronic Structure and Normal Vibrations of the 1-Ethyl-3- methylimidazol- -ium Ethyl Sulfate Ion Pair” N. R. Dhumal , H. J. Kim, J. Kiefer, J. Phys. Chem. A. 2011, 115, 3551.

  9. “Molecular Interactions in 1-Ethyl-3-methylimidazolium Acetate Ion Pair: A Density Functional Study ” N. R. Dhumal , H. J. Kim, J. Kiefer, J. Phys. Chem. A. 2009, 113, 10397.

  10. “Molecular interactions and normal vibrations of Febis( trifluoromethanesulfonyl)imide and 1-ethyl-3- methylimidazolium-Fe- bis(trifluoromethanesulfonyl)imide ionic liquids: A density functional study”, N. R. Dhumal , K. Damodaran, J. Mole. Struct. THEOCHEM 2009, 906, 78.

  11. “Ab-initio analysis of the local coordination environment of oligomers derived from polymerizing 5-Norbornene-2-carboxylic acid”, K. Damodaran, N. R. Dhumal , R. T. Mathers, J. Mole. Struct. THEOCHEM 2008, 867, 5.

  12. “Molecular interactions and vibrations in CH3(OCH2CH2)2OCH3–M+–X- (M=Li, Na, K and X=PF6, AsF6, SbF6): An ab initio study", N. R. Dhumal and S. P. Gejji, J. Mole. Struct. THEOCHEM 2008, 859, 86.

  13. “Molecular interactions in 1,3-dimethylimidazoliumbis( trifluromethanesulfonyl)imide ionic liquid”, N. R. Dhumal , Chem. Phys. 2007, 342, 245.

  14. “Theoretical studies on NMR chemical shifts in azacubanes”,R. V. Pinjari, N. R. Dhumal and S. P. Gejji, Spectrochimica Acta Part A 2007, 67, 1144.

  15. “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 and S. P. Gejji, J. Phys. Chem. A. 2006, 110, 9231.

  16. “Theoretical studies in local coordination and vibrational spectra of M+CH3O(CH2CH2O)nCH3 (n=2-7) complexes (M=Na, K, Mg and Ca)”, N. R. Dhumal and S. P. Gejji, Chem. Phys. 2006, 323, 595.

  17. “Theoretical studies on blue versus red shifts in diglyme-M+-X- (M= Li, Na, K and X= CF3SO3, PF6, (CF3SO2)2N))”, N. R. Dhumal and S. P. Gejji, J. Phys. Chem. A. 2006, 110, 219.

  18. “Theoretical Investigations of electronic structure and tautomerism in ground and excited states of 1-[N-(4- Fluorophenyl)]naphthaldimine”, N. R. Dhumal and S. P. Gejji, J. Mol. Struct. (THEOCHEM) 2006, 758, 259.

  19. “Theoretical studies on blue versus red shifts in diglyme-M+-X- (M= Li, Na, K and X= BF4, ClO4, SCN)”, N. R. Dhumal and S. P. Gejji, J. Mol. Struct. (THEOCHEM) 2006, 758, 233.

  20. “Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li+- CH3-O-(CH2-CH2-O)n-CH3 (n=3-7) Conformers”, N. R. Dhumal and S. P. Gejji, Theor. Chem. Acc. 2006, 115, 308.

  21. “Hydrogen bonding motif in 2-hydroxy-1,4-naphthoquinone”, N. R. Dhumal, A. V. Todkary, S. Y. Rane, S. P. Gejji, Theor. Chem. Acc. 2005, 113, 161.

  22. “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. 2004, 397, 185.

  23. “Red versus blue shifts in trimethylammoniumhexafluorosilicate”, N. R. Dhumal , S. P. Gejji, Chem. Phys. Lett. 2004, 393, 355.

  24. “Molecular electrostatic potentials and electron densities in nitrocubanes C8H8-a (NO2)a (a =1 - 8) : ab initio and density functional study” S. P. Gejji, U. N. Patil, N. R. Dhumal , J. Mol. Struct. (THEOCHEM) 2004, 681, 115.

  25. “Theoretical studies on the molecular electron densities and electrostatic potentials in azacubanes”, U. N. Patil, N. R. Dhumal , S. P. Gejji, Theor. Chem. Acc. 2004, 112, 27.

  26. “Molecular Electrostatic Potentials and Electron Densities in Nitroazacubanes”, N. R. Dhumal , U. N. Patil, S. P Gejji, J. Chem. Phys. 2004, 120, 749.

  27. “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) 2002, 589, 301.

  28. “Ab initio structure and vibrational frequencies of lithium aromatic sulfonyl imide salt”, S. P. Gejji, P. R. Agrawal, N. R. Dhumal , Theor. Chem. Acc. 2002, 107, 351.

  29. “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) 2003, 640, 117.
  30. 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) 2002, 585, 159.

  31. “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) 2002, 579, 139.