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Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups
Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups
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Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups

Ding, Sheng ; Lin, He ; Yu, Yuming ; Liu, Lang ; Deng, Caiming ; Zhao, Jianzhang ; Jia, Dianzeng

Journal of physical chemistry. C, 2018-11, Vol.122 (43), p.24933-24940 [Periódico revisado por pares]

American Chemical Society

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Density Functional Theory Calculations, Spectroscopic (FT-IR, FT-RAMAN), Frontier Molecular Orbital, Molecular Electrostatic Potential Analysis of 5-Fluoro-2-Methylbenzaldehyde
Density Functional Theory Calculations, Spectroscopic (FT-IR, FT-RAMAN), Frontier Molecular Orbital, Molecular Electrostatic Potential Analysis of 5-Fluoro-2-Methylbenzaldehyde
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Density Functional Theory Calculations, Spectroscopic (FT-IR, FT-RAMAN), Frontier Molecular Orbital, Molecular Electrostatic Potential Analysis of 5-Fluoro-2-Methylbenzaldehyde

Iyasamy, Sehar ; Varadharajan, Krishnakumar ; Sivagnanam, Sivakumar

Zeitschrift für physikalische Chemie (Neue Folge), 2016-12, Vol.230 (12), p.1681-1710 [Periódico revisado por pares]

Munich: De Gruyter

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3
Theoretical investigation of a positron binding to an aspartame molecule using the ab initio multicomponent molecular orbital approach
Theoretical investigation of a positron binding to an aspartame molecule using the ab initio multicomponent molecular orbital approach
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Theoretical investigation of a positron binding to an aspartame molecule using the ab initio multicomponent molecular orbital approach

Oba, Yuki ; Tachikawa, Masanori

International journal of quantum chemistry, 2014-09, Vol.114 (17), p.1146-1149 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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4
A new implementation of ab initio ehrenfest dynamics using electronic configuration basis: Exact formulation with molecular orbital connection and effective propagation scheme with locally quasi-diabatic representation
A new implementation of ab initio ehrenfest dynamics using electronic configuration basis: Exact formulation with molecular orbital connection and effective propagation scheme with locally quasi-diabatic representation
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A new implementation of ab initio ehrenfest dynamics using electronic configuration basis: Exact formulation with molecular orbital connection and effective propagation scheme with locally quasi-diabatic representation

Kunisada, Tomotaka ; Ushiyama, Hiroshi ; Yamashita, Koichi

International journal of quantum chemistry, 2016-08, Vol.116 (16), p.1205-1213 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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5
Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states
Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states
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Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states

Koyanagi, Katsuhiko ; Kita, Yukiumi ; Tachikawa, Masanori

International journal of quantum chemistry, 2013-02, Vol.113 (3), p.382-385 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

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6
LOWDIN: The any particle molecular orbital code
LOWDIN: The any particle molecular orbital code
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LOWDIN: The any particle molecular orbital code

Flores-Moreno, Roberto ; Posada, Edwin ; Moncada, Félix ; Romero, Jonathan ; Charry, Jorge ; Díaz-Tinoco, Manuel ; González, Sergio A. ; Aguirre, Néstor F. ; Reyes, Andrés

International journal of quantum chemistry, 2014-01, Vol.114 (1), p.50-56 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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7
Reversible Switching of Redox‐Active Molecular Orbitals and Electron Transfer Pathways in Cu A Sites of Cytochrome  c Oxidase
Reversible Switching of Redox‐Active Molecular Orbitals and Electron Transfer Pathways in Cu A Sites of Cytochrome  c Oxidase
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Reversible Switching of Redox‐Active Molecular Orbitals and Electron Transfer Pathways in Cu A Sites of Cytochrome  c Oxidase

Zitare, Ulises ; Alvarez‐Paggi, Damián ; Morgada, Marcos N. ; Abriata, Luciano A. ; Vila, Alejandro J. ; Murgida, Daniel H.

Angewandte Chemie, 2015-08, Vol.127 (33), p.9691-9695 [Periódico revisado por pares]

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8
Corrigendum: Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states
Corrigendum: Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states
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Corrigendum: Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states

Koyanagi, Katsuhiko ; Kita, Yukiumi ; Tachikawa, Masanori

International journal of quantum chemistry, 2014-02, Vol.114 (3), p.237-238 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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9
Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals
Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals
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Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals

Chaquin, Patrick ; Canac, Yves ; Lepetit, Christine ; Zargarian, Davit ; Chauvin, Remi

International journal of quantum chemistry, 2016-09, Vol.116 (17), p.1285-1295 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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10
Trap mechanism based on frontier molecular orbitals of additives in polyethylene insulators: A theoretical study and molecular design strategy
Trap mechanism based on frontier molecular orbitals of additives in polyethylene insulators: A theoretical study and molecular design strategy
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Trap mechanism based on frontier molecular orbitals of additives in polyethylene insulators: A theoretical study and molecular design strategy

Yang, Zhao-Di ; Zhang, Hui ; Zhao, Hong ; Han, Baozhong

International journal of quantum chemistry, 2015-10, Vol.115 (20), p.1483-1489 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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