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Experimental and ONIOM computational evaluation of DNA- and BSA-binding and cytotoxic activity of a mononuclear Pd(II) complex with piroxicam
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Linear Yukawa Isotherm Regularity for dense fluids derived based on the perturbation theory
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Theoretical Modeling of the Chirality Discrimination of Enantiomers by Nanotubular Cyclic Peptides using Gas-Phase PhotoelectronSpectroscopy An ONIOM Spectroscopic Calculations
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Electrocatalytic reduction of CO2 to CO by a mononuclear Ru(II) complex
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Regioselective Heck reaction catalyzed by Pd nanoparticles immobilized on DNA-modified MWCNTs
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New potential energy surface and rovibrational spectra of Ar HCl complex An ab initio study
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Ionization energies electron affinities and binding energies of Li-doped gold nanoclusters
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Molecular thermodynamic modeling of ionic liquids using the perturbation-based linear Yukawa isotherm regularity
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Towards new thermodynamic regularities for dense fluids based on the effective attraction pair potential via the perturbation theory
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Ionization of vitamin C in gas phase Theoretical study
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Adsorption of some important tautomers of 5-amino tetrazole on the (001) and (101) surfaces of anatase Theoretical study
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In situ generation of the gold nanoparticles-bovine serum albumin (AuNPseBSA) bioconjugated system using pulsed-laser ablation (PLA)
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investigation of the in situ generation of oxide-free copper nanoparticles using pulsed-laser ablation of bulk copper in aqueous solutions of DNA bases
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Enantiomeric discrimination of leucine enantiomers by nanotubular cyclic peptides DFT and ONIOM calculation of the absorption spectra of guested enantiomers
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A comparative MP2 study between water- and acid-assisted proton transfer allophanic acid as a case of study
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Sodium affinity of caffeine and adenine The effect of microsolvation and electrostatic field of solvent on the sodium affinity
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An experimental and quantum chemical study on the non-covalent interactions of a cyclometallated Rh (iii) complex with DNA and BSA
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Kinetics mechanism and thermodynamics of reactions of hydrazine with CH3 and OOH radicals
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Effect of Laser Shock Peening on surface properties and residual stress of Al6061-T6
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Synthesis and characterization of the P C-palladacycles with bridging and chelating dinitrogen ligands and ONIOM calculations on the pyrazine-bridged organometallic calculations on the pyrazine-bridged organometallic
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