Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures [PDF]
Molecules, 2021 Lowest-energy structures, the distribution of isomers, and their molecular properties depend significantly on geometry and temperature. Total energy computations using DFT methodology are typically carried out at a temperature of zero K; thereby ...
Carlos Emiliano Buelna-García +12 more
doaj +2 more sources
Absolute configuration by vibrational circular dichroism of anti-inflammatory macrolide briarane diterpenoids from the Gorgonian Briareum asbestinum [PDF]
Scientific Reports, 2021 The four new briarane diterpenoids 2-butyryloxybriarane B-3 (2), 9-acetylbriarenolide S (3), briarenolide W (4), and 12-isobriarenolide P (5), along with briarane B-3 (1) and the five known diterpenes 6–10 were isolated from the gorgonian coral Briareum ...
Dawrin Pech-Puch +8 more
doaj +2 more sources
Chirality and the origin of atmospheric humic-like substances [PDF]
Atmospheric Chemistry and Physics, 2010 Aerosol water extracts and atmospheric humic-like substances (HULIS) obtained from PM<sub>2.5</sub>-fraction aerosol samples collected in a rural/continental background environment and in an urban environment in spring and summer, and at a ...
I. Salma +4 more
doaj +6 more sources
Quantum Cascade Laser-Based Vibrational Circular Dichroism Augmented by a Balanced Detection Scheme. [PDF]
Anal Chem, 2022 Hermann DR +3 more
europepmc +2 more sources
A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or raman optical activity [PDF]
, 2011 Spectral comparison is an important part of the assignment of the absolute configuration (AC) by vibrational circular dichroism (VCD), or equally by Raman optical activity (ROA). In order to avoid bias caused by personal interpretation, numerical methods
Alecu +24 more
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Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles. [PDF]
J Chem Theory ComputShumberger BM, Crawford TD.
europepmc +2 more sources
Bioinspired interactions studied by vibrational circular dichroism [PDF]
Chirality, 2009 AbstractVibrational circular dichroism (VCD) spectra are reliable indicators of the spatial structure of chiral molecules. The specific and characteristic feature of vibrational spectroscopy, and therefore also of VCD, where the energy of some vibrational modes is predominantly focused to a specific part of the molecule, enables monitoring both the ...
Marie Urbanová
openaire +3 more sources
Analysis of Vibrational Circular Dichroism Spectra of Peptides: A Generalized Coupled Oscillator Approach of a Small Peptide Model Using VCDtools. [PDF]
J Phys Chem B, 2020 Koenis MAJ +3 more
europepmc +2 more sources
Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response Approach. [PDF]
J Phys Chem AKumar R, Luber S.
europepmc +2 more sources
Rapid Vibrational Circular Dichroism Spectroscopy via Synchronized Photoelastic Modulator-Quantum Cascade Laser Integration [PDF]
ACS Measurement Science AuViviana Arrunategui Norvick +5 more
doaj +2 more sources