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)

Aromatic Hydrocarbons ◽

Density Functional ◽

Normal Mode Analysis ◽

Mode Analysis ◽

Functional Theory ◽

Polycyclic Aromatic ◽

Ft Ir ◽

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

FT-Raman, FT-IR and normal-mode analysis of carcinogenic polycyclic aromatic hydrocarbons. Part II?a theoretical study of the transition states of oxygenation of benzo(a)pyrene (BaP)

Journal of Raman Spectroscopy ◽

10.1002/1097-4555(200101)32:1<53::aid-jrs667>3.0.co;2-b ◽

2001 ◽

Vol 32 (1) ◽

pp. 53-58 ◽

Cited By ~ 5

Author(s):

H.-P. Chiang ◽

B. Mou ◽

K. P. Li ◽

P. Chiang ◽

D. Wang ◽

...

Keyword(s):

Normal Mode ◽

Aromatic Hydrocarbons ◽

Theoretical Study ◽

Normal Mode Analysis ◽

Transition States ◽

Mode Analysis ◽

Polycyclic Aromatic ◽

Ft Ir ◽

Density functional theory study, FT-IR and FT-Raman spectra and SQM force field calculation for vibrational analysis of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-one

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.003 ◽

2013 ◽

Vol 114 ◽

pp. 432-440

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

H.C. Devarajegowda ◽

Jayakumary Isac

Keyword(s):

Force Field ◽

Density Functional ◽

Vibrational Analysis ◽

Field Calculation ◽

Functional Theory ◽

Force Field Calculation ◽

Ft Ir ◽

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 ◽

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 ◽

Density functional theory study and vibrational analysis of FT-IR and FT-Raman spectra of N-hydroxyphthalimide

Journal of Raman Spectroscopy ◽

10.1002/jrs.2214 ◽

2009 ◽

Vol 40 (8) ◽

pp. 987-991 ◽

Cited By ~ 19

Author(s):

V. Krishnakumar ◽

M. Sivasubramanian ◽

S. Muthunatesan

Keyword(s):

Raman Spectra ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Ft Ir ◽

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 ◽

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Author(s):

Jianping Shao ◽

Jingwen Chen ◽

Qing Xie ◽

Ying Wang ◽

Xuehua Li ◽

...

Keyword(s):

Aromatic Hydrocarbons ◽

Density Functional ◽

Functional Theory ◽

Photolysis Rates ◽