| Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine) |
26 |
| Probing cyanogen chloride gas molecules using blue phosphorene nanosheets based on adsorption properties: A first-principles study |
17 |
| Diethanolamine and quaternium-15 interaction studies on antimonene nanosheet based on first-principles studies |
16 |
| Interaction properties of benzyl chloride and chlorobenzene on violet phosphorene sheets - A first-principles perception |
16 |
| Doping of the first row transition metals onto B12N12 nanocage: A DFT study |
14 |
| DFT study of nanotubes as the drug delivery vehicles of Efavirenz |
14 |
| Effect of ammonia-water complex on decomposition of carbonic acid in troposphere: A quantum chemical investigation |
13 |
| Adsorption behavior of cytosine and guanine nucleobases on graphyne nanosheets: A DFT study |
12 |
| Flutamide drug interaction studies on graphdiyne nanotube - A first-principles study |
11 |
| Analytical calculations of thermodynamic functions of lithium dimer using modified Tietz and Badawi-Bessis-Bessis potentials |
11 |
| DFT study on the adsorption of p-nitrophenol over vacancy and Pt-doped graphene sheets |
11 |
| First-principles insights on detection of dimethyl amine and trimethyl amine vapors using graphdiyne nanosheets |
10 |
| Theoretical study of N-thiazolyl-2-cyanoacetamide derivatives as corrosion inhibitor for aluminum in alkaline environments |
9 |
| The electrophilic descriptor |
9 |
| Density functional studies on the binding of methanol and ethanol molecules to graphyne nanosheet |
9 |
| Comparison of mono- and di-substituted triphenylamine and carbazole based sensitizers @(TiO2)(38) cluster for dye-sensitized solar cells applications |
9 |
| Competition between one-step and two-step mechanism in polar [3+2] cycloadditions of (Z)-C-(5-trimethoxyphenyl)-N-methyl-nitrone with (Z)-2-EWG-1-bromo-1-nitroethenes |
8 |
| Theoretical electronic structure of the molecules SrX (X = Li, Na, K) toward laser cooling study |
8 |
| Analytic calculation of ground state splitting in symmetric double well potential |
7 |
| Theoretical insights into the surface structure of In2O3(110) surface and its effect on methanol synthesis from CO2 hydrogenation |
7 |
| Borane and beryllium derivatives of sulfuric and phosphoric acids: Strong inorganic acids |
7 |
| Design of the novel neutral organic superacids by comprehensive DFT study on organic fluorosulfuric acids |
7 |
| The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: A PBC-DFT, NBO, and QTAIM study |
7 |
| Charge injection and hopping transport in bridged-dithiophene-triazole-bridged-dithiophene (DT-Tr-DT) conducting oligomers: A DFT approach |
7 |
| A regression approach to accurate interaction energies using topological descriptors |
6 |
| Development of fullerene free acceptors molecules for organic solar cells: A step way forward toward efficient organic solar cells |
6 |
| Chiral recognition of propranolol enantiomers by chiral ionic liquid: A quantum chemical calculation analysis |
6 |
| Electronic structure and spectral properties of indole based fluorescent styryl dyes: Comprehensive study on linear and non-linear optical properties by DFT/TDDFT method |
6 |
| Ab initio chemical kinetics for hypergolic reactions of nitrogen tetroxide with hydrazine and methyl hydrazine |
6 |
| Anion center dot center dot center dot pi interaction in oxoanion-graphene complex using coronene as model system: A DFT study |
6 |
| Atomistic level understanding of the stabilization of protein Trp cage in denaturing and mixed osmolyte solutions |
6 |
| Comparing the substituent effects about ESIPT process for HBO derivatives |
6 |
| Nonlinear optical, IR and orbital properties of Ni doped MgO nanoclusters: A DFT investigation |
6 |
| A DFT computational study of the magnetic behaviour of cobalt dioxolene complexes of tetraazamacrocyclic ligands |
6 |
| Tetrel bonding on graphene |
5 |
| Theoretical study on DABCO-catalyzed ring expansion of cyclopropyl ketone: Mechanism, chemoselectivity, and role of catalyst |
5 |
| A new free radical scavenging cascade involving melatonin and three of its metabolites (3OHM, AFMK and AMK) |
5 |
| Si3C2H2 isomers with a planar tetracoordinate carbon or silicon atom(s) |
5 |
| Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin |
5 |
| Ground state geometries, UV/vis absorption spectra and charge transfer properties of triphenylamine-thiophenes based dyes for DSSCs: A TD-DFT benchmark study |
5 |
| Novel nitrogen-doped Au-embedded graphene single-atom catalysts for acetylene hydrochlorination: A density functional theory study |
5 |
| Citric acid: A promising copper scavenger |
5 |
| Excited state dynamics initiated by an electromagnetic field within the Variational Multi-Configurational Gaussian (vMCG) method |
5 |
| Electronic structure of merocyanine dyes derived from 3H-indole and malononitrile in the ground and excited states: DFT/TD-DFT analysis |
5 |
| A XMS-CASPT2 non-adiabatic dynamics study on pyrrole |
5 |
| Computational study on the mechanism and kinetics of NO3-initiated atmosphere oxidation of vinyl acetate |
5 |
| Application of singular value decomposition to the inter-fragment interaction energy analysis for ligand screening |
5 |
| A computational study on interactions of Ni- and Pt-doped boron nitride nano tubes with NH < sub > 3 in presence and absence of electric fields |
5 |
| A DFT study on second-order NLO properties of bis-cyclometalated Iridium (III) complexes with chelating dicarbene auxiliary ligands |
4 |
| Quantum chemical predictions of aqueous pK(a) values for OH groups of some alpha-hydroxycarboxylic acids based on ab initio and DFT calculations |
4 |
