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The effect of deformation and intermolecular interaction on the absorption spectrum of 5-aminotetrazole and hydrazine A computational molecular spectroscopy study on hydrazinium 5-aminotetrazolate
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Selective Complexation of S-block Cations with Nanotubular Silk Type Cyclopeptides A DFT Study
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A Simple Method for Estimating the Absolute Solvation Free Energy of Monovalent Ions in Different Solvents
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Adsorption of small gas molecules on B36 nanocluster
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A DFT-D study on the interaction between lactic acid and single-wall carbon nanotubes
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Simple and water-assisted tautomerism in succinimide
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Ab initio study of the Ar CS2 (V1B2) intermolecular potential surface effect of van der Waals interaction on the emission of CS2 molecule
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Theoretical study on the mechanism and kinetics of atmospheric reactions C n H2n 2 NH2 (n 1 3)
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Kinetics mechanism and thermodynamics of reactions of CH3NHNH2 with OOH
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Corona discharge ionization of paracetamol molecule Peak assignment
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Structures and Photoelectron Spectra of Helium Nano Clusters
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Protein ligand interaction study of signal transducer smoothened protein with different drugs molecular docking and QM/MM calculations
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Gas phase ionization energies of some important unsaturated steroids
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Design of novel potential aromatase inhibitors via hybrid pharmacophore approach docking improvement using the QM/MM method
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Experimental and theoretical spectroscopic study and structural etermination of nickel(II) tridentate Schiff base complexes
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Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides DFT theoretical study
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Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds
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Direct Fabrication of Au/Pd(II) Colloidal Core-Shell Nanoparticles by Pulsed Laser Ablation of Gold in PdCl 2 Solution
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Ab initio intermolecular potential energy surface of Ne...NCCN van der waals complex effect of the place of midbond function on the interaction
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Dissociation absorption and ionization of some important sulfur oxoanions (S 2 On 2- n 2 3 4 6 7 and 8)
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