Anaerobic microbial degradation of polycyclic aromatic hydrocarbons: a comprehensive review
K Dhar, SR Subashchandrabose… - … and Toxicology Volume …, 2020 - Springer
Polycyclic aromatic hydrocarbons (PAHs) are a class of hazardous organic contaminants
that are widely distributed in nature, and many of them are potentially toxic to humans and …
that are widely distributed in nature, and many of them are potentially toxic to humans and …
On-line database of the spectral properties of polycyclic aromatic hydrocarbons
We present an on-line database of computed molecular properties for a large sample of
polycyclic aromatic hydrocarbons in four charge states:− 1, 0,+ 1, and+ 2. At present our …
polycyclic aromatic hydrocarbons in four charge states:− 1, 0,+ 1, and+ 2. At present our …
Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes
Charged excitations of the oligoacene family of molecules, relevant for astrophysics and
technological applications, are widely studied and therefore provide an excellent system for …
technological applications, are widely studied and therefore provide an excellent system for …
Time-dependent density functional study of the electronic spectra of oligoacenes in the charge states− 1, 0,+ 1, and+ 2
We present a systematic theoretical study of the five smallest oligoacenes (naphthalene,
anthracene, tetracene, pentacene, and hexacene) in their anionic, neutral, cationic, and …
anthracene, tetracene, pentacene, and hexacene) in their anionic, neutral, cationic, and …
Theoretical evaluation of PAH dication properties
Aims. We present a systematic, theoretical study of 40 polycyclic aromatic hydrocarbon
dications (PAHs++) containing up to 66 carbon atoms. Methods. We performed our …
dications (PAHs++) containing up to 66 carbon atoms. Methods. We performed our …
Study of vibrational spectra of polycyclic aromatic hydrocarbons with phenyl side group
Computational study of polycyclic aromatic hydrocarbons (PAHs) with phenyl side group
substituted at different positions is reported. The infrared spectral variations due to the …
substituted at different positions is reported. The infrared spectral variations due to the …
High-resolution infrared absorption spectroscopy of thermally excited naphthalene. Measurements and calculations of anharmonic parameters and vibrational …
We report in this paper the recording and analysis of the vibrational spectrum of
naphthalene in the 1.6–200 μm (50–6000 cm− 1) spectral range with a resolution of 0.005 …
naphthalene in the 1.6–200 μm (50–6000 cm− 1) spectral range with a resolution of 0.005 …
A general model for the identification of specific PAHs in the far-IR
Context. In the framework of the interstellar PAH hypothesis, far-IR skeletal bands are
expected to be a fingerprint of single species in this class. Aims. A detailed model of the …
expected to be a fingerprint of single species in this class. Aims. A detailed model of the …
Nonadiabatic dynamics between valence, nonvalence, and continuum electronic states in a heteropolycyclic aromatic hydrocarbon
JN Bull, CS Anstoter, MH Stockett… - The Journal of …, 2021 - ACS Publications
Internal conversion between valence-localized and dipole-bound states is thought to be a
ubiquitous process in polar molecular anions, yet there is limited direct evidence. Here …
ubiquitous process in polar molecular anions, yet there is limited direct evidence. Here …
The 11.2 μm emission of PAHs in astrophysical objects
A Candian, PJ Sarre - Monthly Notices of the Royal Astronomical …, 2015 - academic.oup.com
Abstract The 11.2-μm emission band belongs to the family of the 'unidentified'infrared
emission bands seen in many astronomical environments. In this work, we present a …
emission bands seen in many astronomical environments. In this work, we present a …