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Conformational aspects in the studies of organic compounds by electronic circular dichroism.Recent advances in the use of vibrational chiroptical spectroscopic methods for stereochemical characterization of natural products.Chiroptical studies on supramolecular chirality of molecular aggregates.Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine.Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute-solvent interactions.Identification of the specific, shutter-like conformational reorientation in a chiroptical switching polycarbodiimide by VCD spectroscopy.Binding energies of five molecular pincers calculated by explicit and implicit solvent models.Stereochemical analysis of β-keto sulfoxides by circular dichroism.Polarimetry as a tool for the study of solutions of chiral solutes.Magnetic circular dichroism of porphyrin lanthanide M3+ complexes.Diastereomeric preference of a triply axial chiral binaphthyl based molecule: a concentration dependent study by chiroptical spectroscopies.Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm.An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase.Specific optical rotation is a versatile tool for the identification of critical micelle concentration and micellar growth of tartaric acid-based diastereomeric amphiphiles.Chirality sensing of bioactive compounds with amino alcohol unit via circular dichroism.The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effects.Theoretical ECD calculations--a useful tool for estimating the conformational change of a ligand in the binding pocket of proteins.Absolute stereochemistry of a 4 a-hydroxyriboflavin analogue of the key intermediate of the FAD-monooxygenase cycle.Polarizable continuum modelHidden Flexibility of Strychnine
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P2860
description
article
@en
im August 2011 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в серпні 2011
@uk
name
Modeling solvent effects on chiroptical properties
@en
Modeling solvent effects on chiroptical properties
@nl
type
label
Modeling solvent effects on chiroptical properties
@en
Modeling solvent effects on chiroptical properties
@nl
prefLabel
Modeling solvent effects on chiroptical properties
@en
Modeling solvent effects on chiroptical properties
@nl
P2860
P50
P356
P1433
P1476
Modeling solvent effects on chiroptical properties
@en
P2093
Jacopo Tomasi
P2860
P304
P356
10.1002/CHIR.20984
P577
2011-10-01T00:00:00Z