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The Journal of Physical Chemistry. A|June 30, 2012
Computational elucidation of mechanisms of alkaline hydrolysis of nitrocellulose: dimer and trimer models with comparison to the corresponding monomerManoj K Shukla, Frances HillJournal of Computational Chemistry|August 16, 2014
Plane-wave density functional theory investigation of adsorption of 2,4,6-trinitrotoluene on Al-hydroxylated (0001) surface of (4 × 4) α-aluminaManoj K Shukla, Frances HillThe Journal of Physical Chemistry. A|May 1, 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 analysisManoj K Shukla, Frances HillLangmuir : the ACS Journal of Surfaces and Colloids|December 22, 2021
Effect of Concrete Composition on the Thermodynamic Binding of Dopamine: A DFT StudyGlen R Jenness, Manoj K ShuklaACS Nano|February 12, 2009
Theoretical investigation of electronic structures and properties of C60-gold nanocontactsManoj K Shukla, Madan Dubey, Jerzy LeszczynskiJournal of Molecular Modeling|August 18, 2014
Computational investigation of interaction of polypyrrole on the surface of single-walled carbon nanotubeManoj K Shukla, Veera Boddu, Frances HillThe Journal of Physical Chemistry. B|March 28, 2014
Computational evaluation of the dynamic fluctuations of peripheral loops enclosing the catalytic tunnel of a family 7 cellobiohydrolaseDavid M Granum, Timothy C Schutt, C Mark MaupinPhysical Chemistry Chemical Physics : PCCP|July 4, 2018
DFT investigation on the adsorption of munition compounds on α-Fe2O3: similarity and differences with α-Al2O3Glen R Jenness, Jennifer Seiter, Manoj K ShuklaJournal of Molecular Modeling|June 2, 2005
Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanineJaroslav V Burda, Manoj K Shukla, Jerzy LeszczynskiOrganic Letters|November 7, 2009
Stereoselective synthesis of donor-acceptor substituted cyclopropafuranones by intramolecular cyclopropanation of vinylogous carbonates: divergent synthesis of tetrahydrofuran-3-one, tetrahydropyran-3-one, and lactonesSantosh J Gharpure, Manoj K Shukla, U VijayasreePageof 6