Benchmark of Molecular Mechanics, Semiempirical Molecular Orbital Theory, Hartree-Fock Theory, Density Functional Theory, and Perturbation Theory Calculations for Hydorgen-Bonding Pairs of Nucleic Acid Bases(In Commemoraion of Prof.Kanbara's Retirement)
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Geometry optimizations and energy calculations of hydrogen-bonding pairs of nucleic acid bases have been carried out using molecular mechanics, semiempirical molecular orbital method, Hartree-Fock method, density functional method, and perturbation method. The performance of the methods have been assessed from the viewpoints of the optimized geometries, the calculated stabilization energies of the base pairs, and the computational time for the calculations.
- 和歌山県立医科大学の論文
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関連論文
- Benchmark of Molecular Mechanics, Semiempirical Molecular Orbital Theory, Hartree-Fock Theory, Density Functional Theory, and Perturbation Theory Calculations for Hydorgen-Bonding Pairs of Nucleic Acid Bases(In Commemoraion of Prof.Kanbara's Retirement)
- Effect of Counterpoise Correction on Formation of Hydrogen-bonded Dimer of Formic Acid.
- Evaluation of Basis Set Superposition Error in 1, 3-Dipolar Cycloaddition of Nitrile Ylide with Ethylene by Counterpoise Correction
- Natural Bond Orbital Analysis of 1,5-Electrocyclizations of Vinyl and Formyldiazomethanes(In Commemoration of Prof. Hirao's Retirement)
- NBO Analysis of Pericyclic and Pseudopericyclic 1,5-Electrocyclizations of Conjugated Nitrile Ylides (横田矗教授退職記念号)
- Electronic Properties of Pericyclic and Pseudopericyclic 1,5-Electrocyclizations of Conjugated Nitrile Ylides.
- Molecular Orbital Calculations on Ground State Nitrilium Betaines
- Density Functional Studies of 1,5-Cyclization of 3-Carbonyl Nitrile Ylide
- Ab Initio and Density Functional Studies of Nitrile Ylide and 3-Formyl Nitrile Ylide
- Nitrile Ylide Mechanism in Formal [3+2] Additions of Activated Oxazole