A density functional theory study on the conversion of polycyclic aromatic hydrocarbons in hydrogen plasma

Aromatic Hydrocarbons ◽

Density Functional ◽

Hydrogen Plasma ◽

Functional Theory ◽

Density functional theory study of CO formation through reactions of polycyclic aromatic hydrocarbons with atomic oxygen (O(3P))

Fuel ◽

10.1016/j.fuel.2018.12.047 ◽

2019 ◽

Vol 241 ◽

pp. 851-860 ◽

Cited By ~ 1

Author(s):

Özlem Yönder ◽

Christof Hättig

Keyword(s):

Aromatic Hydrocarbons ◽

Density Functional ◽

Atomic Oxygen ◽

Functional Theory ◽

Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study

Chemical Physics ◽

10.1016/j.chemphys.2011.04.013 ◽

2011 ◽

Vol 384 (1-3) ◽

pp. 19-27 ◽

Cited By ~ 106

Author(s):

G. Malloci ◽

G. Cappellini ◽

G. Mulas ◽

A. Mattoni

Keyword(s):

Optical Properties ◽

Aromatic Hydrocarbons ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Polycyclic Aromatic ◽

Dependent Density

UV-vis spectra of singlet state cationic polycyclic aromatic hydrocarbons: Time-dependent density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.4862902 ◽

2014 ◽

Vol 140 (4) ◽

pp. 044324 ◽

Cited By ~ 4

Author(s):

Justyna Dominikowska ◽

Malgorzata Domagala ◽

Marcin Palusiak

Keyword(s):

Aromatic Hydrocarbons ◽

Density Functional ◽

Singlet State ◽

Time Dependent ◽

Functional Theory ◽

Polycyclic Aromatic ◽

Dependent Density

Deciphering the transformation mechanism of substituted polycyclic aromatic hydrocarbons on Al(III)-montmorillonite: An experimental and density functional theory study

The Science of The Total Environment ◽

10.1016/j.scitotenv.2021.147493 ◽

2021 ◽

pp. 147493

Author(s):

Jinsong Liu ◽

Chi Zhang ◽

Song Zhao ◽

Kecheng Zhu ◽

Jinbo Liu ◽

...

Keyword(s):

Aromatic Hydrocarbons ◽

Density Functional ◽

Transformation Mechanism ◽

Functional Theory ◽

Determination of 13C NMR Chemical Shift Structural Ranges for Polycyclic Aromatic Hydrocarbons (PAHs) and PAHs in Asphaltenes: An Experimental and Theoretical Density Functional Theory Study

Energy & Fuels ◽

10.1021/acs.energyfuels.9b00182 ◽

2019 ◽

Vol 33 (9) ◽

pp. 7950-7970 ◽

Cited By ~ 5

Author(s):

Yosadara Ruiz-Morales ◽

Alma Delia Miranda-Olvera ◽

Benjamı́n Portales-Martínez ◽

J.M. Domínguez

Keyword(s):

Chemical Shift ◽

13C Nmr ◽

Aromatic Hydrocarbons ◽

Density Functional ◽

Functional Theory ◽

Electron-accepting potential of solvents determines photolysis rates of polycyclic aromatic hydrocarbons: Experimental and density functional theory study

Journal of Hazardous Materials ◽

10.1016/j.jhazmat.2010.02.075 ◽

2010 ◽

Vol 179 (1-3) ◽

pp. 173-177 ◽

Cited By ~ 12

Author(s):

Jianping Shao ◽

Jingwen Chen ◽

Qing Xie ◽

Ying Wang ◽

Xuehua Li ◽

...

Keyword(s):

Aromatic Hydrocarbons ◽

Density Functional ◽

Functional Theory ◽

Photolysis Rates ◽

Stacking of polycyclic aromatic hydrocarbons as prototype for graphene multilayers, studied using density functional theory augmented with a dispersion term

The Journal of Chemical Physics ◽

10.1063/1.3251785 ◽

2009 ◽

Vol 131 (19) ◽

pp. 194702 ◽

Cited By ~ 38

Author(s):

C. Feng ◽

C. S. Lin ◽

W. Fan ◽

R. Q. Zhang ◽

M. A. Van Hove

Keyword(s):

Aromatic Hydrocarbons ◽

Density Functional ◽

Functional Theory ◽

Polycyclic Aromatic ◽

Dispersion Term

Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory

New Journal of Physics ◽

10.1088/1367-2630/12/1/013017 ◽

2010 ◽

Vol 12 (1) ◽

pp. 013017 ◽

Cited By ~ 45

Author(s):

Svetla D Chakarova-Käck ◽

Aleksandra Vojvodic ◽

Jesper Kleis ◽

Per Hyldgaard ◽

Elsebeth Schröder

Keyword(s):

Aromatic Hydrocarbons ◽

Density Functional ◽

Functional Theory ◽

Density Functional Theory Modeling of Solid-State Nuclear Magnetic Resonances for Polycyclic Aromatic Hydrocarbons

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b02340 ◽

2018 ◽

Vol 122 (20) ◽

pp. 11008-11014

Author(s):

Virginia Diez-Gomez ◽

Isabel Sobrados ◽

Jesus Sanz ◽

Manuel Carrera ◽

Albert Guijarro ◽

...

Keyword(s):

Solid State ◽

Aromatic Hydrocarbons ◽

Density Functional ◽

Functional Theory ◽

Polycyclic Aromatic ◽

Magnetic Resonances ◽

Nuclear Magnetic

FT-Raman, FT-IR and normal-mode analysis of carcinogenic polycyclic aromatic hydrocarbons. Part I?a density functional theory study of benzo(a)pyrene (BaP) and benzo(e)pyrene (BeP)

Journal of Raman Spectroscopy ◽

10.1002/1097-4555(200101)32:1<45::aid-jrs666>3.0.co;2-9 ◽

2001 ◽

Vol 32 (1) ◽

pp. 45-51 ◽

Cited By ~ 12

Author(s):

H.-P. Chiang ◽

B. Mou ◽

K. P. Li ◽

P. Chiang ◽

D. Wang ◽

...

Keyword(s):

Aromatic Hydrocarbons ◽

Density Functional ◽

Normal Mode Analysis ◽

Mode Analysis ◽

Functional Theory ◽

Polycyclic Aromatic ◽

Ft Ir ◽

Ft Raman