Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals

Yasunori Matsui; Kosuke Usui; Hiroshi Ikeda; Stephan Irle

doi:10.1039/c6ra16580j

Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals

RSC Advances ◽

10.1039/c6ra16580j ◽

2016 ◽

Vol 6 (87) ◽

pp. 83668-83672 ◽

Cited By ~ 1

Author(s):

Yasunori Matsui ◽

Kosuke Usui ◽

Hiroshi Ikeda ◽

Stephan Irle

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

First Principles ◽

Density Functional ◽

Theoretical Studies ◽

Functional Theory ◽

Hartree Fock ◽

Theoretical Investigations

Theoretical studies on triplet–triplet (T1 → T0) fluorescence of the arylated trimethylenemethane (TMM) biradicals, 32˙˙, were carried out using post-Hartree–Fock ab initio and various first principles density functional theory methods.

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Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽

10.1039/d0nr07803d ◽

2020 ◽

Author(s):

Shashikant Kumar ◽

David Codony ◽

Irene Arias ◽

Phanish Suryanarayana

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Ab Initio ◽

First Principles ◽

Density Functional ◽

Transition Metal Dichalcogenides ◽

Functional Theory ◽

Group Iii ◽

Flexoelectric Effect ◽

Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.01.037 ◽

2008 ◽

Vol 71 (3) ◽

pp. 760-765 ◽

Cited By ~ 7

Author(s):

Yusuf Atalay ◽

Davut Avcı ◽

Adil Başoğlu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Chemical Shift ◽

Ab Initio ◽

Density Functional ◽

Chemical Shift Assignments ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

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Density functional tight binding: values of semi-empirical methods in an ab initio era

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00908h ◽

2014 ◽

Vol 16 (28) ◽

pp. 14368-14377 ◽

Cited By ~ 75

Author(s):

Qiang Cui ◽

Marcus Elstner

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Tight Binding ◽

Empirical Methods ◽

Functional Theory ◽

Hartree Fock ◽

Semi Empirical

Semi-empirical (SE) methods are derived from Hartree–Fock (HF) or Density Functional Theory (DFT) by neglect and approximation of electronic integrals.

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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Cited By ~ 19

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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First principles calculations study of α-MnO2 as a potential cathode for Al-ion battery application

Journal of Materials Chemistry A ◽

10.1039/c9ta09321d ◽

2019 ◽

Vol 7 (47) ◽

pp. 26966-26974 ◽

Cited By ~ 10

Author(s):

Muhammad Hilmy Alfaruqi ◽

Saiful Islam ◽

Jun Lee ◽

Jeonggeun Jo ◽

Vinod Mathew ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Theoretical Studies ◽

First Principles Calculations ◽

Functional Theory ◽

Battery Application

Theoretical studies based on density functional theory of α-MnO2 as a potential cathode for Al-ion battery are presented.

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Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.07.022 ◽

2010 ◽

Vol 980 (1-3) ◽

pp. 230-244 ◽

Cited By ~ 25

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

Erol Taşal ◽

Cemil Öğretir

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Conformational Stability ◽

Functional Theory ◽

Hartree Fock

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Conformational and vibrational analysis of 2-, 3- and 4-trifluoromethylbenzaldehyde by ab initio Hartree–Fock, density functional theory and Moller–Plesset pertubasyon theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.04.015 ◽

2008 ◽

Vol 861 (1-3) ◽

pp. 122-130 ◽

Cited By ~ 9

Author(s):

Yusuf Sert ◽

Fatih Ucun ◽

Mustafa Böyükata

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Hartree Fock ◽

Moller Plesset

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Molecular structure and vibrational spectra of 4-tert-butylpyridine by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.08.136 ◽

2003 ◽

Vol 663 (1-3) ◽

pp. 127-134 ◽

Cited By ~ 3

Author(s):

M Kurt ◽

M Yurdakul ◽

Ş Yurdakul

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Spectroscopic identification of 2,4-pyrimidinedithiol; an experimental matrix isolation and ab initio Hartree–Fock and density functional theory study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(97)00278-3 ◽

1998 ◽

Vol 54 (5) ◽

pp. 685-693 ◽

Cited By ~ 20

Author(s):

Leszek Lapinski ◽

Maciej J. Nowak ◽

Robert Kołos ◽

Józef S. Kwiatkowski ◽

Jerzy Leszczyński

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Spectroscopic Identification

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Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree–Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.005 ◽

2007 ◽

Vol 67 (2) ◽

pp. 465-471 ◽

Cited By ~ 16

Author(s):

Adnan Sağlam ◽

Fatih Ucun ◽

Vesile Güçlü

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Functional Theory ◽

Hartree Fock

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