Ab initio study of the effects of orientation and corrugation for H2 adsorbed on polycyclic aromatic hydrocarbons

The Journal of Chemical Physics ◽

10.1063/1.2717174 ◽

2007 ◽

Vol 126 (12) ◽

pp. 124706 ◽

Author(s):

A. G. Donchev

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Ab Initio ◽

Aromatic Hydrocarbons ◽

Ab Initio Study ◽

Polycyclic Aromatic

Download Full-text

Ab Initio Study of Polycyclic Aromatic Hydrocarbons in Their Ground and Excited States

The Journal of Physical Chemistry A ◽

10.1021/jp980467k ◽

1998 ◽

Vol 102 (19) ◽

pp. 3372-3381 ◽

Author(s):

John V. Goodpaster ◽

James F. Harrison ◽

Victoria L. McGuffin

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Ab Initio ◽

Excited States ◽

Aromatic Hydrocarbons ◽

Ab Initio Study ◽

Polycyclic Aromatic

Download Full-text

Ab Initio Study of Selective Fluorescence Quenching of Polycyclic Aromatic Hydrocarbons

The Journal of Physical Chemistry A ◽

10.1021/jp021454g ◽

2002 ◽

Vol 106 (44) ◽

pp. 10645-10654 ◽

Author(s):

John V. Goodpaster ◽

James F. Harrison ◽

Victoria L. McGuffin

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Fluorescence Quenching ◽

Ab Initio ◽

Aromatic Hydrocarbons ◽

Ab Initio Study ◽

Polycyclic Aromatic

Download Full-text

Detection of coherent electron dynamics in benzene and polycyclic aromatic hydrocarbons by two antiphase pulses: An ab initio study

Applied Physics Letters ◽

10.1063/1.4998634 ◽

2017 ◽

Vol 111 (25) ◽

pp. 253301

Author(s):

Hong Zhang ◽

Yoshiyuki Miyamoto ◽

Xinlu Cheng

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Ab Initio ◽

Aromatic Hydrocarbons ◽

Electron Dynamics ◽

Ab Initio Study ◽

Polycyclic Aromatic

Download Full-text

Ab initio calculation of through-space magnetic shielding of linear polycyclic aromatic hydrocarbons (acenes): Extent of aromaticity

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2008.10.007 ◽

2009 ◽

Vol 27 (6) ◽

pp. 689-692 ◽

Author(s):

Ned H. Martin ◽

Brian W. Caldwell ◽

Katie P. Carlson ◽

Matthew R. Teague

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Ab Initio ◽

Aromatic Hydrocarbons ◽

Ab Initio Calculation ◽

Magnetic Shielding ◽

Polycyclic Aromatic

Download Full-text

Ab initio calculations of polycyclic aromatic hydrocarbons adsorbed on graphite edge for molecular-scale surface coatings of lithium-ion battery anodes

Japanese Journal of Applied Physics ◽

10.7567/jjap.53.04en05 ◽

2014 ◽

Vol 53 (4S) ◽

pp. 04EN05 ◽

Author(s):

Takazumi Kawai

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Ab Initio Calculations ◽

Ab Initio ◽

Lithium Ion Battery ◽

Aromatic Hydrocarbons ◽

Lithium Ion ◽

Surface Coatings ◽

Molecular Scale ◽

Polycyclic Aromatic ◽

Download Full-text

Valence-Bond Determination of Bond Lengths of Polycyclic Aromatic Hydrocarbons: Comparisons with Recent Experimental and Ab Initio Results

The Journal of Physical Chemistry A ◽

10.1021/jp207531u ◽

2011 ◽

Vol 115 (46) ◽

pp. 13619-13627 ◽

Author(s):

Jerry Ray Dias

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Ab Initio ◽

Aromatic Hydrocarbons ◽

Valence Bond ◽

Bond Lengths ◽

Polycyclic Aromatic

Download Full-text

Ab initio studies on the van der Waals complexes of polycyclic aromatic hydrocarbons. II. Naphthalene dimer and naphthalene–anthracene complex

The Journal of Chemical Physics ◽

10.1063/1.1468642 ◽

2002 ◽

Vol 116 (18) ◽

pp. 7910-7917 ◽

Author(s):

Nam Ki Lee ◽

Soonyong Park ◽

Seong Keun Kim

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Ab Initio ◽

Aromatic Hydrocarbons ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Polycyclic Aromatic

Download Full-text

Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study

The Journal of Physical Chemistry A ◽

10.1021/jp212338g ◽

2012 ◽

Vol 116 (16) ◽

pp. 4176-4191 ◽

Author(s):

V. V. Kislov ◽

A. M. Mebel ◽

J. Aguilera-Iparraguirre ◽

W. H. Green

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Ab Initio ◽

Aromatic Hydrocarbons ◽

Phenyl Radical ◽

Polycyclic Aromatic

Download Full-text

Ab Initio and DFT Study of the Formation Mechanisms of Polycyclic Aromatic Hydrocarbons: The Phenanthrene Synthesis from Biphenyl and Naphthalene

The Journal of Physical Chemistry A ◽

10.1021/jp020406t ◽

2002 ◽

Vol 106 (25) ◽

pp. 6171-6182 ◽

Author(s):

V. V. Kislov ◽

A. M. Mebel ◽

S. H. Lin

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Ab Initio ◽

Aromatic Hydrocarbons ◽

Dft Study ◽

Formation Mechanisms ◽

Polycyclic Aromatic ◽

Ab Initio And Dft

Download Full-text

Ab Initio Calculations of Polycyclic Aromatic Hydrocarbons Adsobed on Graphite Edge for Molecular-Scale Surface Coatings of Lithium-Ion Battery Anodes

10.7567/ssdm.2013.ps-13-19 ◽

2013 ◽

Author(s):

T. Kawai

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Ab Initio Calculations ◽

Ab Initio ◽

Lithium Ion Battery ◽

Aromatic Hydrocarbons ◽

Lithium Ion ◽

Surface Coatings ◽

Molecular Scale ◽

Polycyclic Aromatic ◽

Download Full-text