Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation.
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Optical rotation calculations on large molecules using the approximate coupled cluster model CC2 and the resolution-of-the-identity approximation.Large-Scale Synthesis of Helicene-Like Molecules for the Design of Enantiopure Thin Films with Strong Chiroptical Activity.Excited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory.Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases.Density functional study of tetraphenylporphyrin long-range exciton couplingElectronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach.Helicene-grafted vinyl- and carbene-osmium complexes: an example of acid-base chiroptical switching.Assessing long-range corrected functionals with physically-adjusted range-separated parameters for calculating the polarizability and the second hyperpolarizability of polydiacetylene and polybutatriene chains.Chiroptical properties of carbo[6]helicene derivatives bearing extended π-conjugated cyano substituents.Ruthenium-Grafted Vinylhelicenes: Chiroptical Properties and Redox Switching.Synthesis and Chiroptical Properties of Hexa-, Octa-, and Deca-azaborahelicenes: Influence of Helicene Size and of the Number of Boron Atoms.Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy.Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes.Large solvation effect in the optical rotatory dispersion of norbornenone.Optical absorption spectra of gold clusters Au(n) (n = 4, 6, 8,12, 20) from long-range corrected functionals with optimal tuning.Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.Ionisation potential theorem in the presence of the electric field: Assessment of range-separated functional in the reproduction of orbital and excitation energies.The role of cytosine methylation on charge transport through a DNA strand.Synthesis and Combined Experimental and Theoretical Characterization of Dihydro-tetraaza-acenes.
P2860
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P2860
Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Tuned Range-Separated Time-Dep ...... y Applied to Optical Rotation.
@en
type
label
Tuned Range-Separated Time-Dep ...... y Applied to Optical Rotation.
@en
prefLabel
Tuned Range-Separated Time-Dep ...... y Applied to Optical Rotation.
@en
P356
P1476
Tuned Range-Separated Time-Dep ...... y Applied to Optical Rotation.
@en
P304
P356
10.1021/CT200764G
P577
2011-12-23T00:00:00Z