Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.
about
How do hydrophobic nucleobases differ from natural DNA nucleobases? Comparison of structural features and duplex properties from QM calculations and MD simulations.Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.Low-Frequency CH Stretch Vibrations of Free Alkoxide Ions.The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculations.Criteria for first- and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical Van Vleck perturbation theory.Computational Tools for Structure, Spectroscopy and Thermochemistry
P2860
Q38665654-84060FDF-2A95-406E-8075-405296136E76Q39949822-90A5E1A4-3567-419E-BDE9-14DE6D21D25AQ42641149-B21F0A4B-D3E2-4454-A3C0-DD712AC2EE37Q46449932-35087A98-AEB2-4CC4-85BF-9892D4D28F8DQ50213681-5DF58A2A-CB5E-47F9-BCA8-E78B326BA125Q53656863-AFF04CB7-298D-4675-BE37-4927746F00A3Q57099811-B6C96C66-E1DC-47BC-AF69-EAF7BAD84651
P2860
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
2014年论文
@zh
2014年论文
@zh-cn
name
Dispersion corrected DFT appro ...... nucleobases and their dimers.
@ast
Dispersion corrected DFT appro ...... nucleobases and their dimers.
@en
type
label
Dispersion corrected DFT appro ...... nucleobases and their dimers.
@ast
Dispersion corrected DFT appro ...... nucleobases and their dimers.
@en
prefLabel
Dispersion corrected DFT appro ...... nucleobases and their dimers.
@ast
Dispersion corrected DFT appro ...... nucleobases and their dimers.
@en
P2860
P50
P356
P1476
Dispersion corrected DFT appro ...... : nucleobases and their dimers
@en
P2093
Teresa Fornaro
P2860
P304
10112-10128
P356
10.1039/C3CP54724H
P407
P577
2014-02-17T00:00:00Z