Vibrational Analysis of Isobutene and Isobutene-d8: A Hartree-Fock and Post Hartree-Fock Quantum Chemical Investigation
G.M. Kuramshina , C.M. Pathak , J. Leszczynski , M.K. Shukla
Asian Journal of Spectroscopy 2 49 -61
6
2002
Isotopic dilution, self-association, and Raman non-coincidence in the binary system (CH3)2CO+(CD3)2CO reinvestigated by polarized Raman measurement and ab initio calculations
Sunil K. Srivastava , Animesh K. Ojha , J. Koster , M.K. Shukla
Journal of Molecular Structure 661 11 -21
18
2003
Electronic structures and spectra of two antioxidants: uric acid and ascorbic acid
M.K. Shukla , P.C. Mishra
Journal of Molecular Structure 377 ( 3) 247 -259
59
1996
Electronic spectra and structures of some biologically important xanthines
M.K. Shukla , P.C. Mishra
Journal of Molecular Structure 324 ( 3) 241 -249
23
1994
Hydration of guanine: Electronic singlet excited states for complexes with 19 and 27 water molecules
M.K. Shukla , Jerzy Leszczynski
Chemical Physics Letters 478 ( 4) 254 -259
14
2009
Interaction of nucleic acid bases with single-walled carbon nanotube
M.K. Shukla , Madan Dubey , Eugene Zakar , Raju Namburu
Chemical Physics Letters 480 ( 4) 269 -272
47
2009
Evidence of structural non-planarity in excited state : New findings provided by vibrational analysis of the guanine-cytosine base pair
M.K. Shukla , G.M. Kuramshina , Jerzy Leszczynski
Chemical Physics Letters 447 ( 4) 330 -334
5
2007
Fullerene (C60) forms stable complex with nucleic acid base guanine
M.K. Shukla , Jerzy Leszczynski
Chemical Physics Letters 469 ( 1) 207 -209
13
2009
Remarkable effect of base pairing on the geometry of guanine under electronic excitation: A theoretical investigation
M.K. Shukla , Jerzy Leszczynski
Chemical Physics Letters 414 ( 1-3) 92 -97
11
2005
A density functional theory study on the effect of shape and size on the ionization potential and electron affinity of different carbon nanostructures
M.K. Shukla , Jerzy Leszczynski
Chemical Physics Letters 428 ( 4) 317 -320
33
2006
Spectral origins and ionization potentials of guanine tautomers: Theoretical elucidation of experimental findings
M.K. Shukla , Jerzy Leszczynski
Chemical Physics Letters 429 ( 1) 261 -265
51
2006
Vibrational analysis of complexes of urate with IA group metal cations (Li+, Na+ and K+).
Reeshemah N. Allen , Pawel Lipkowski , M.K. Shukla , Jerzy Leszczynski
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 68 ( 3) 639 -645
6
2007
Isotopic dilution study of self association in (CH3CN+CD3CN) mixture by scanning multichannel Raman difference technique and ab-initio calculations
B.P. Asthana , V. Deckert , M.K. Shukla , W. Kiefer
Chemical Physics Letters 326 ( 1) 123 -128
20
2000
An ab initio study of excited state molecular electrostatic potential maps and other related properties of 5-fluorouracil: a comparative study with uracil
M.K. Shukla , A. Kumar , P.C. Mishra
Journal of Molecular Structure-theochem 535 ( 1) 269 -277
9
2001
TDDFT investigation on nucleic acid bases: Comparison with experiments and standard approach
M.K. Shukla , Jerzy Leszczynski
Journal of Computational Chemistry 25 ( 5) 768 -778
114
2004
Electronic spectra and structure of allopurinol: a xanthine oxidase inhibitor
M.K. Shukla , P.C. Mishra
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 52 ( 11) 1547 -1557
21
1996
An AM1 study of allantoin
M.K. Shukla , P.C. Mishra
Journal of Molecular Structure-theochem 285 ( 1) 143 -146
2
1993
STRUCTURE-ACTIVITY RELATIONSHIP FOR SOME XANTHINES AS ADENOSINE A1 RECEPTOR ANTAGONISTS, BRONCHODILATORS AND PHOSPHODIESTERASE INHIBITORS: AN ELECTRIC FIELD MAPPING APPROACH
M.K. Shukla , P.C. Mishra
Journal of Molecular Structure-theochem 340 159 -167
10
1995
A theoretical study of hydration of 4-thiouracil in the electronic singlet excited state
M.K. Shukla , Jerzy Leszczynski
Journal of Molecular Structure: THEOCHEM 771 ( 1-3) 149 -155
10
2006
Investigation of hydrogen bonding and self-association in neat HCONH2 and the binary mixture (HCONH2+CH3OH) by concentration dependent Raman study and ab initio calculations
Animesh K Ojha , Sunil K Srivastava , J Koster , M.K Shukla
Journal of Molecular Structure 689 ( 1) 127 -135
25
2004