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RISFourier Transform Infrared and Raman Spectra and Structure of Methyl 3-(Amino)-2-Botenoate. A Density Functional Theoretical Study
Molecular structure and vibrational frequencies of methyl 3-(amino)-2-butenoate were investigated using density functional theory (DFT) calculations. The geometrical parameters and vibrational frequencies obtained in the ...
Structure and vibrational spectra of methyl 3-(methylamino)-2-Butenoate. A density functional theoretical study
Molecular structure and vibrational frequencies of methyl 3-(methylamino)-2-butenoate were investigated using density functional theoretical (DFT) calculations. The geometrical parameters and vibrational frequencies were ...
Deriving relativistic Bohmian potential using variational method and conformal transformations
any quantum mechanical postulates in this approach....
An optimization model for FML-based decision support system on energy management
Quantum Mechanical Treatment of Optical Amplifiers Based on Population Inversion
Linguistic Patterns-Based Translation for Natural Language Interface
A Combined Molecular Dynamic and Quantum Mechanic Study of the Solvent and Guest Molecule Effect on the Stability and Length of Heterocyclic Peptide Nanotube
Molecular dynamic simulations have been performed for investigation of the
stability of heterocyclic peptide nanotube composed of 1,4-disubstituted-1,2,3-
triazol ε-amino acid. 45 ns MD simulations on the ...
Wave-function model for the CP violation in mesons
In this paper, we propose a simple quantum model of the kaons decay providing an estimate of the
CP symmetry violation parameter. We use the two-level Friedrich’s Hamiltonian model to obtain a
good quantitative ...
The Investigation of the G-quadruplex Aptamer Selectivity to Pb2+ Ion: A Joint Molecular Dynamics Simulation and Density Functional Theory Study
. In this article, molecular dynamics (MD) simulations and quantum mechanics (QM) calculations have been applied to investigate the selectivity of the T30695 aptamer toward Pb2+ in comparison with some ions. The Free Energy Landscape (FEL) analysis indicates that Pb...