Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations.

Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations.

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http://www.wikidata.org/entity/Q43786120
Nuclear quantum effects and hydrogen bond fluctuations in water.Frontiers in spectroscopy.Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field.Hydration and vibrational dynamics of betaine (N,N,N-trimethylglycine).Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals.Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level.Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis.Energy decomposition analysis in an adiabatic picture.Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis.Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.A charge equilibration formalism for treating charge transfer effects in MD simulations: Application to water clusters.The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H 3SiH···XOH (X = F, Cl, and Br).Structure, energy, vibrational spectrum, and Bader's analysis of π···H hydrogen bonds and H(-δ)···H(+δ) dihydrogen bonds.
P2860

Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations.

Item
http://www.wikidata.org/entity/Q43786120
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh
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
2011年學術文章
@zh-hant
name
Charge-transfer and the hydrog ...... tronic structure calculations.
@en
Charge-transfer and the hydrog ...... tronic structure calculations.
@nl
type
label
Charge-transfer and the hydrog ...... tronic structure calculations.
@en
Charge-transfer and the hydrog ...... tronic structure calculations.
@nl
prefLabel
Charge-transfer and the hydrog ...... tronic structure calculations.
@en
Charge-transfer and the hydrog ...... tronic structure calculations.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P478
P50
P577
P698
P356
P1433
P1476
Charge-transfer and the hydrog ...... ctronic structure calculations
@en
P2093
P2860
P304
345-62; discussion 391-418
P31
P356
P478
P50
P577
P698