Computational Investigation on Interactions between Some Munition Compounds and Humic Substances.
Timothy C. Schutt , Manoj K. Shukla
Journal of Physical Chemistry A 124 ( 51) 10799 -10807
2020
Interaction of nucleic acid bases and Watson–Crick base pairs with fullerene: Computational study
Manoj K. Shukla , Madan Dubey , Eugene Zakar , Raju Namburu
Chemical Physics Letters 493 ( 1) 130 -134
15
2010
Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson–Crick DNA base pairs
Manoj K. Shukla , Madan Dubey , Eugene Zakar , Raju Namburu
Chemical Physics Letters 496 ( 1-3) 128 -132
25
2010
Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine.
Jaroslav V. Burda , Manoj K. Shukla , Jerzy Leszczynski
Journal of Molecular Modeling 11 ( 4) 362 -369
7
2005
Computational investigation of interaction of polypyrrole on the surface of single-walled carbon nanotube
Manoj K Shukla , Veera Boddu , Frances Hill ,
Journal of Molecular Modeling 20 ( 9) 2414
2
2014
Electronic Structures and Properties of Pdn−C60−Pdn Nanocontacts: A Theoretical Investigation
Manoj K. Shukla , Madan Dubey , Eugene Zakar , Jerzy Leszczynski
Journal of Physical Chemistry C 113 ( 26) 11351 -11357
8
2009
Adventures in DFTB: Toward an Automatic Parameterization Scheme.
Glen R. Jenness , Caitlin G. Bresnahan , Manoj K. Shukla
Journal of Chemical Theory and Computation 16 ( 11) 6894 -6903
1
2020
First-Principles Study of the Interactions between Graphene Oxide and Amine-Functionalized Carbon Nanotube
Sanjiv K. Jha , Michael Roth , Guido Todde , J. Paige Buchanan
Journal of Physical Chemistry C 122 ( 2) 1288
8
2018
Theoretical study of the ground‐state gas‐phase unimolecular decomposition channels of propynoic acid
Edmund Moses N. Ndip , Manoj K. Shukla , Jerzy Leszczynski , Richard L. Redington
International Journal of Quantum Chemistry 100 ( 5) 779 -787
2
2004
DFT Investigation of the Interaction of Gold Nanoclusters with Nucleic Acid Base Guanine and the Watson−Crick Guanine-Cytosine Base Pair
Manoj K. Shukla , Madan Dubey , Eugene Zakar , Jerzy Leszczynski
Journal of Physical Chemistry C 113 ( 10) 3960 -3966
36
2009
Plane-wave density functional theory investigation of adsorption of 2,4,6-trinitrotoluene on Al-hydroxylated (0001) surface of (4 × 4) α-alumina.
Manoj K. Shukla , Frances Hill
Journal of Computational Chemistry 35 ( 27) 1977 -1985
4
2014
An integrated theoretical and experimental investigation of insensitive munition compounds adsorption on cellulose, cellulose triacetate, chitin and chitosan surfaces
Luke A. Gurtowski , Chris S. Griggs , Veera G. Gude , Manoj K. Shukla
Journal of Environmental Sciences 64 ( 2) 174 -180
1
2018
Computational elucidation of mechanisms of alkaline hydrolysis of nitrocellulose: dimer and trimer models with comparison to the corresponding monomer.
Manoj K. Shukla , Frances Hill
Journal of Physical Chemistry A 116 ( 29) 7746 -7755
5
2012
A Molecular Electrostatic Potential Mapping Study of Some Fluoroquinolone Anti-Bacterial Agents
Santhosh Chidangil , Manoj K Shukla , Phool C Mishra ,
Journal of Molecular Modeling 4 ( 8) 250 -258
127
1998
A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state.
Liudmyla K. Sviatenko , Leonid Gorb , Jerzy Leszczynski , Danuta Leszczynska
Journal of Molecular Modeling 25 ( 12) 1 -5
2019
Can Fe3+ and Al3+ ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study.
Leonid Gorb , Manoj K. Shukla
Journal of Molecular Modeling 23 ( 3) 81 -81
2
2017
Adsorption of TNT, DNAN, NTO, FOX7, and NQ onto cellulose, chitin, and cellulose triacetate. Insights from Density Functional Theory calculations
Guido Todde , Sanjiv K. Jha , Gopinath Subramanian , Manoj K. Shukla
Surface Science 668 54 -60
5
2018
Density Functional Theory Investigation of Electronic Structures and Properties of Agn–C60–Agn Nanocontacts
Manoj K. Shukla , Madan Dubey , Eugene Zakar , Jerzy Leszczynski
Journal of Physical Chemistry C 116 ( 2) 1966 -1972
5
2012
Can an α-anomer of the trinitro form of D-glucopyranose be more easily hydrolyzed in alkaline environment than the β-anomer? A detailed theoretical analysis.
Manoj K. Shukla , Frances Hill
Journal of Physical Chemistry A 116 ( 20) 4909 -4921
2
2012
Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study
Manoj K. Shukla , Jerzy Leszczynski
Molecular Physics 108 3131 -3146
15
2010