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

Aromatic Hydrocarbons ◽

Density Functional ◽

Singlet State ◽

Time Dependent ◽

Functional Theory ◽

Polycyclic Aromatic ◽

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 ◽

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 ◽

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

The Journal of Chemical Physics ◽

10.1063/1.2746031 ◽

2007 ◽

Vol 127 (1) ◽

pp. 014107 ◽

Cited By ~ 28

Author(s):

Miguel A. L. Marques ◽

Alberto Castro ◽

Giuliano Malloci ◽

Giacomo Mulas ◽

Silvana Botti

Keyword(s):

Aromatic Hydrocarbons ◽

Density Functional ◽

Time Dependent ◽

Dispersion Coefficients ◽

Functional Theory ◽

Efficient Calculation ◽

Polycyclic Aromatic ◽

Real Time Application ◽

High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 1. Pressure-Dependent Structure Trends

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b07209 ◽

2018 ◽

Vol 122 (42) ◽

pp. 23815-23827 ◽

Cited By ~ 4

Author(s):

Mahmoud Hammouri ◽

Taylor M. Garcia ◽

Cameron Cook ◽

Stephen Monaco ◽

Sebastian Jezowski ◽

...

Keyword(s):

High Throughput ◽

Aromatic Hydrocarbons ◽

Density Functional ◽

Functional Theory ◽

Polycyclic Aromatic ◽

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 ◽

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

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2019.10.208 ◽

2020 ◽

Vol 45 (1) ◽

pp. 309-321 ◽

Cited By ~ 1

Author(s):

Lu Chen ◽

Dang-guo Cheng ◽

Fengqiu Chen ◽

Xiaoli Zhan

Keyword(s):

Aromatic Hydrocarbons ◽

Density Functional ◽

Hydrogen Plasma ◽

Functional Theory ◽

High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 2. Pressure-Dependent Electronic Properties

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b07307 ◽

2018 ◽

Vol 122 (42) ◽

pp. 23828-23844 ◽

Cited By ~ 4

Author(s):

Mahmoud Hammouri ◽

Taylor M. Garcia ◽

Cameron Cook ◽

Stephen Monaco ◽

Sebastian Jezowski ◽

...

Keyword(s):

Electronic Properties ◽

High Throughput ◽

Aromatic Hydrocarbons ◽

Density Functional ◽

Functional Theory ◽

Polycyclic Aromatic ◽

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 ◽

Vibronic spectra of the lower excited singlet states of styrene: A Time Dependent Density Functional Theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2006.12.103 ◽

2007 ◽

Vol 435 (4-6) ◽

pp. 224-229 ◽

Cited By ~ 14

Author(s):

Mattijs de Groot ◽

Wybren Jan Buma

Keyword(s):

Density Functional ◽

Time Dependent ◽

Excited Singlet ◽

Functional Theory ◽

Vibronic Spectra ◽

Singlet States ◽

Excited Singlet States ◽