Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00769 ◽

2021 ◽

Author(s):

WooSeok Jeong ◽

Carlo Alberto Gaggioli ◽

Laura Gagliardi

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Excited State ◽

Active Learning ◽

Aromatic Hydrocarbons ◽

Configuration Interaction ◽

Polycyclic Aromatic

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Active Learning Configuration Interaction for Excited States Calculations of Polycyclic Aromatic Hydrocarbons

10.33774/chemrxiv-2021-wsg4q ◽

2021 ◽

Author(s):

WooSeok Jeong ◽

Carlo Alberto Gaggioli ◽

Laura Gagliardi

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Active Learning ◽

Excited States ◽

Aromatic Hydrocarbons ◽

Configuration Interaction ◽

Polycyclic Aromatic

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The Interpretation of Absorption Spectra of Condensed Polycyclic Aromatic Hydrocarbons by Using a Simple Resonance Theory. I. The Resonance Structure of the Excited State in Correlation with Platt’s Theory

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.36.235 ◽

1963 ◽

Vol 36 (3) ◽

pp. 235-247 ◽

Cited By ~ 4

Author(s):

Takashi Handa

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Excited State ◽

Absorption Spectra ◽

Aromatic Hydrocarbons ◽

Resonance Structure ◽

Resonance Theory ◽

Polycyclic Aromatic

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Light-induced cytotoxicity of 16 polycyclic aromatic hydrocarbons on the US EPA priority pollutant list in human skin HaCaT keratinocytes: Relationship between phototoxicity and excited state properties

Environmental Toxicology ◽

10.1002/tox.20241 ◽

2007 ◽

Vol 22 (3) ◽

pp. 318-327 ◽

Cited By ~ 25

Author(s):

Shuguang Wang ◽

Yinghong Sheng ◽

Manliang Feng ◽

Jerzy Leszczynski ◽

Lei Wang ◽

...

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Excited State ◽

Human Skin ◽

Aromatic Hydrocarbons ◽

Hacat Keratinocytes ◽

Priority Pollutant ◽

The Us ◽

Polycyclic Aromatic ◽

Us Epa

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About the collapse of the 3.3 μm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment

The Journal of Chemical Physics ◽

10.1063/1.3465552 ◽

2010 ◽

Vol 133 (5) ◽

pp. 054301 ◽

Cited By ~ 15

Author(s):

Françoise Pauzat ◽

Julien Pilmé ◽

Julien Toulouse ◽

Yves Ellinger

Keyword(s):

Monte Carlo ◽

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Monte Carlo Studies ◽

Polycyclic Aromatic

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Excited-state vibrations of benzene and polycyclic aromatic hydrocarbons: simple force field models based on molecular orbital characteristics of hexagonal carbon networks

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00399-8 ◽

2002 ◽

Vol 356 (3-4) ◽

pp. 409-422 ◽

Cited By ~ 6

Author(s):

Koichi Ohno ◽

Risako Takahashi

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Excited State ◽

Force Field ◽

Molecular Orbital ◽

Aromatic Hydrocarbons ◽

Carbon Networks ◽

Polycyclic Aromatic

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Correlation of the Third Excited State of Polycyclic Aromatic Hydrocarbons with the Ionization Potential

Nature ◽

10.1038/208380a0 ◽

1965 ◽

Vol 208 (5008) ◽

pp. 380-381 ◽

Cited By ~ 2

Author(s):

M. A. SLIFKIN

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Excited State ◽

Ionization Potential ◽

Aromatic Hydrocarbons ◽

The Third ◽

Polycyclic Aromatic

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Singlet and Triplet Excited State Energy Ordering in Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons (CP-PAHs) Suitable for Energy Harvesting: An Exact Model and TDDFT Study

ACS Omega ◽

10.1021/acsomega.7b00278 ◽

2017 ◽

Vol 2 (5) ◽

pp. 1795-1803 ◽

Cited By ~ 1

Author(s):

Sumit Naskar ◽

Mousumi Das

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Excited State ◽

Energy Harvesting ◽

Aromatic Hydrocarbons ◽

State Energy ◽

Triplet Excited State ◽

Excited State Energy ◽

Exact Model ◽

Polycyclic Aromatic

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Influence of Excited-State Absorption on Time-Resolved Luminescence: General Formalism and Application to the Phosphorescence of Polycyclic Aromatic Hydrocarbons

ChemPhysChem ◽

10.1002/cphc.201402695 ◽

2014 ◽

Vol 16 (3) ◽

pp. 640-648 ◽

Cited By ~ 2

Author(s):

Tiago Palmeira ◽

Alexander Fedorov ◽

Mário N. Berberan-Santos

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Excited State ◽

Aromatic Hydrocarbons ◽

Excited State Absorption ◽

Time Resolved ◽

Polycyclic Aromatic

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On the origin of ultrafast nonradiative transitions in nitro-polycyclic aromatic hydrocarbons: Excited-state dynamics in 1-nitronaphthalene

The Journal of Chemical Physics ◽

10.1063/1.3272536 ◽

2009 ◽

Vol 131 (22) ◽

pp. 224518 ◽

Cited By ~ 76

Author(s):

Christian Reichardt ◽

R. Aaron Vogt ◽

Carlos E. Crespo-Hernández

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Excited State ◽

Aromatic Hydrocarbons ◽

Excited State Dynamics ◽

Polycyclic Aromatic ◽

Nonradiative Transitions

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284. Dermal Exposure to Polycyclic Aromatic Hydrocarbons Among Finnish Coke Oven Workers

10.3320/1.2763625 ◽

2000 ◽

Author(s):

L. Pyy ◽

M. Makela

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Coke Oven ◽

Dermal Exposure ◽

Polycyclic Aromatic ◽

Coke Oven Workers

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