A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.
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Alternative chelator for ⁸⁹Zr radiopharmaceuticals: radiolabeling and evaluation of 3,4,3-(LI-1,2-HOPO).3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes.Membrane alternatives in worlds without oxygen: Creation of an azotosome.Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase QM calculations.Aggregation of capped hexaglycine strands into hydrogen-bonding motifs representative of pleated and rippled β-sheets, collagen, and polyglycine I and II crystal structures. A density functional theory study.Comparison of β-sheets of capped polyalanine with those of the tau-amyloid structures VQIVYK and VQIINK. A density functional theory study.The Effects of Regularly Spaced Glutamine Substitutions on Alpha-Helical Peptide Structures. A DFT/ONIOM StudyAqueous solvation of polyalanine α-helices with specific water molecules and with the CPCM and SM5.2 aqueous continuum models using density functional theoryA Density Functional Theory Evaluation of Hydrophobic Solvation: Ne, Ar and Kr in a 50-Water Cluster. Implications for the Hydrophobic Effect.Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives.Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition errorDensity functional theory study of β-hairpins in antiparallel β-sheets, a new classification based upon H-bond topology.The folding of acetyl(Ala)28NH2 and acetyl(Ala)40NH2 extended strand peptides into antiparallel β-sheets. A density functional theory study of β-sheets with β-turns.A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion.The interactions of phenylalanines in β-sheet-like structures from molecular orbital calculations using density functional theory (DFT), MP2, and CCSD(T) methodsCapping amyloid β-sheets of the tau-amyloid structure VQIVYK with hexapeptides designed to arrest growth. An ONIOM and density functional theory study.Capping parallel β-sheets of acetyl(Ala)6NH2 with an acetyl(Ala)5ProNH2 can arrest the growth of the sheet, suggesting a potential for curtailing amyloid growth. An ONIOM and density functional theory study.Electronic circular dichroism behavior of chiral Phthiobuzone.Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3.Nature and Strength of the Inner-Core H⋅⋅⋅H Interactions in Porphyrinoids.OO bond homolysis in hydrogen peroxide.Ring-Size Effects on the Stability and Spectral Shifts of Hydrogen Bonded Cyclic Ethers Complexes.Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules.Hydrogen bonding in the hydroxysulfinyl radical-formic acid-water system: A theoretical study.The effect of polarization on multiple hydrogen-bond formation in models of self-assembling materials.DFT STUDY OF THE PROTONATION AND DEPROTONATION ENTHALPIES OF BENZOXAZOLE, 1,2-BENZISOXAZOLE AND 2,1-BENZISOXAZOLE AND IMPLICATIONS FOR THE STRUCTURES AND ENERGIES OF THEIR ADDUCTS WITH EXPLICIT WATER MOLECULES
P2860
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P2860
A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.
description
2011 nî lūn-bûn
@nan
2011 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
name
A comparison of the behavior o ...... basis set superposition error.
@ast
A comparison of the behavior o ...... basis set superposition error.
@en
A comparison of the behavior o ...... basis set superposition error.
@nl
type
label
A comparison of the behavior o ...... basis set superposition error.
@ast
A comparison of the behavior o ...... basis set superposition error.
@en
A comparison of the behavior o ...... basis set superposition error.
@nl
prefLabel
A comparison of the behavior o ...... basis set superposition error.
@ast
A comparison of the behavior o ...... basis set superposition error.
@en
A comparison of the behavior o ...... basis set superposition error.
@nl
P2860
P356
P1476
A comparison of the behavior o ...... basis set superposition error.
@en
P2093
J J Dannenberg
Joshua A Plumley
P2860
P304
P356
10.1002/JCC.21729
P577
2011-02-15T00:00:00Z