Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures.
about
First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids.Near-IR laser generation of a high-energy conformer of L-alanine and the mechanism of its decay in a low-temperature nitrogen matrix.Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study.Gas phase basicities of polyfunctional molecules. Part 3: Amino acids.Four faces of the interaction between ions and aromatic rings.Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computations.Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems.Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane.Rotational spectroscopy meets theory.A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion.Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.Axial-equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane.Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane.Impact of Hydrogen Bonding on the Susceptibility of Peptides to Oxidation.Computational Tools for Structure, Spectroscopy and ThermochemistryComputational Spectroscopy Tools for Molecular Structure AnalysisHeats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories
P2860
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P2860
Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Lowest-Lying Conformers of Ala ...... emiexperimental Re Structures.
@ast
Lowest-Lying Conformers of Ala ...... emiexperimental Re Structures.
@en
type
label
Lowest-Lying Conformers of Ala ...... emiexperimental Re Structures.
@ast
Lowest-Lying Conformers of Ala ...... emiexperimental Re Structures.
@en
prefLabel
Lowest-Lying Conformers of Ala ...... emiexperimental Re Structures.
@ast
Lowest-Lying Conformers of Ala ...... emiexperimental Re Structures.
@en
P2093
P356
P1476
Lowest-Lying Conformers of Ala ...... Semiexperimental Re Structures
@en
P2093
Heather M Jaeger
Henry F Schaefer
Wesley D Allen
P304
P356
10.1021/CT1000236
P577
2010-10-01T00:00:00Z