A new insight into the photochemistry of avobenzone in gas phase and acetonitrile from ab initio calculations

Coupled cluster based calculations on the ground and excited states of avobenzone provide mechanistic understanding of formation of transient tautomers upon photoexcitation of the chelated enol form.

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Ab Initio Calculations on Sequential Reactions of Nitric Oxide with Titanium Ions in the Gas Phase

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c03461 ◽

2020 ◽

Vol 124 (25) ◽

pp. 5194-5203

Author(s):

Zahra Safaei ◽

Alireza Shayesteh

Keyword(s):

Nitric Oxide ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Sequential Reactions

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Ab initio calculations on the ground and excited states of InI

Molecular Physics ◽

10.1080/00268970310001614246 ◽

2003 ◽

Vol 101 (19) ◽

pp. 2963-2968 ◽

Cited By ~ 1

Author(s):

WENLI ZOU ◽

MEIRONG LIN ◽

XINZHENG YANG ◽

BAOZHENG ZHANG

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Excited States

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On ab-initio calculations of singly excited states of atoms with augmented fuess-type basis functions

Chemical Physics Letters ◽

10.1016/0009-2614(79)80377-2 ◽

1979 ◽

Vol 66 (1) ◽

pp. 104-107 ◽

Cited By ~ 2

Author(s):

E. Yurtsever ◽

F.H.M. Faisal

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Excited States ◽

Basis Functions

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ChemInform Abstract: The Molecular Structure and Conformational Behaviour of 2-Chloro-1,3- butadiene (Chloroprene) Studied by Gas-Phase Electron Diffraction and ab initio Calculations.

ChemInform ◽

10.1002/chin.199123053 ◽

2010 ◽

Vol 22 (23) ◽

pp. no-no

Author(s):

G. GUNDERSEN ◽

H. G. THOMASSEN ◽

J. E. BOGGS ◽

C. PENG

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Gas Phase Electron Diffraction

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Gas-phase vibrational spectroscopy and ab initio calculations of Rb+(H2O)n and Rb+(H2O)nAr cluster ions

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2009.08.001 ◽

2009 ◽

Vol 257 (2) ◽

pp. 157-163 ◽

Cited By ~ 14

Author(s):

Amy L. Nicely ◽

Dorothy J. Miller ◽

James M. Lisy

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Vibrational Spectroscopy ◽

Cluster Ions

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Molecular structure of trimethylamine–gallane, Me3N·GaH3: ab initio calculations, gas-phase electron diffraction and single-crystal X-ray diffraction studies †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a806289g ◽

1998 ◽

pp. 3685-3692 ◽

Cited By ~ 24

Author(s):

Paul T. Brain ◽

Helen E. Brown ◽

Anthony J. Downs ◽

Tim M. Greene ◽

Emma Johnsen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Single Crystal ◽

Ab Initio ◽

Gas Phase ◽

X Ray Diffraction ◽

X Ray ◽

Gas Phase Electron Diffraction

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The Interaction of Water and Dibromine in the Gas Phase: An Investigation of the Complex H2O⋅⋅⋅Br2 by Rotational Spectroscopy and Ab Initio Calculations

Chemistry - A European Journal ◽

10.1002/1521-3765(20020215)8:4<940::aid-chem940>3.0.co;2-h ◽

2002 ◽

Vol 8 (4) ◽

pp. 940-950 ◽

Cited By ~ 28

Author(s):

Anthony C. Legon ◽

Jennifer M. A. Thumwood ◽

Eric R. Waclawik

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Rotational Spectroscopy

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Ab initio calculations on the excited states of Na3 cluster to explore beyond Born-Oppenheimer theories: Adiabatic to diabatic potential energy surfaces and nuclear dynamics

The Journal of Chemical Physics ◽

10.1063/1.3609247 ◽

2011 ◽

Vol 135 (3) ◽

pp. 034107 ◽

Cited By ~ 33

Author(s):

Amit Kumar Paul ◽

Somrita Ray ◽

Debasis Mukhopadhyay ◽

Satrajit Adhikari

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Excited States ◽

Potential Energy Surfaces ◽

Nuclear Dynamics ◽

Energy Surfaces

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3-chloro-1-butene: gas-phase molecular structure and conformations as determined by electron diffraction and by molecular mechanics and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(84)87228-2 ◽

1984 ◽

Vol 118 (3-4) ◽

pp. 319-332 ◽

Cited By ~ 12

Author(s):

S.H. Schei

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Gas Phase

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A study of the asymmetry of ligands in bis(trichlorosilyl)tert-butylphosphine, PBut(SiCl3)2: molecular structure by gas-phase electron diffraction and ab initio calculations

Journal of the Chemical Society Dalton Transactions ◽

10.1039/b204823j ◽

2002 ◽

pp. 3787 ◽

Cited By ~ 5

Author(s):

Sarah L. Hinchley ◽

Heather E. Robertson ◽

David W. H. Rankin ◽

Wolf-W. du Mont

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

The Asymmetry ◽

Gas Phase Electron Diffraction

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