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Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study
Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study
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Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study

Veis, Libor ; Višňák, Jakub ; Nishizawa, Hiroaki ; Nakai, Hiromi ; Pittner, Jiří

International journal of quantum chemistry, 2016-09, Vol.116 (18), p.1328-1336 [Periódico revisado por pares]

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2
Tuning of the electronic properties of H-passivated armchair graphene nanoribbons by mild border oxidation: Theoretical study on periodic models
Tuning of the electronic properties of H-passivated armchair graphene nanoribbons by mild border oxidation: Theoretical study on periodic models
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Tuning of the electronic properties of H-passivated armchair graphene nanoribbons by mild border oxidation: Theoretical study on periodic models

Ghigo, Giovanni ; Maranzana, Andrea ; Tonachini, Glauco

International journal of quantum chemistry, 2016-09, Vol.116 (17), p.1281-1284 [Periódico revisado por pares]

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3
Quantum chemical study of IrFn (n = 1-7) clusters: An investigation of superhalogen properties
Quantum chemical study of IrFn (n = 1-7) clusters: An investigation of superhalogen properties
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Quantum chemical study of IrFn (n = 1-7) clusters: An investigation of superhalogen properties

Siddiqui, Shamoon Ahmad ; Rasheed, Tabish

International journal of quantum chemistry, 2013-04, Vol.113 (7), p.959-965 [Periódico revisado por pares]

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4
Design of donor–acceptor–donor (D–A–D) type small molecule donor materials with efficient photovoltaic parameters
Design of donor–acceptor–donor (D–A–D) type small molecule donor materials with efficient photovoltaic parameters
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Design of donor–acceptor–donor (D–A–D) type small molecule donor materials with efficient photovoltaic parameters

Irfan, Muhammad ; Iqbal, Javed ; Sadaf, Sana ; Eliasson, Bertil ; Rana, Usman Ali ; Ud‐din Khan, Salah ; Ayub, Khurshid

International journal of quantum chemistry, 2017-05, Vol.117 (10), p.n/a [Periódico revisado por pares]

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5
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]

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6
Chemical reaction analyses based on orbitals and orbital energies
Chemical reaction analyses based on orbitals and orbital energies
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Chemical reaction analyses based on orbitals and orbital energies

Tsuneda, Takao

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.270-282 [Periódico revisado por pares]

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7
Theoretical investigation on the spectroscopic properties of furylfulgide with different substituents and design of novel bis‐furylfulgimide photochromes
Theoretical investigation on the spectroscopic properties of furylfulgide with different substituents and design of novel bis‐furylfulgimide photochromes
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Theoretical investigation on the spectroscopic properties of furylfulgide with different substituents and design of novel bis‐furylfulgimide photochromes

Liu, Xian‐He ; Zhao, Zeng‐Xia ; Zhang, Wei ; Yin, Ting‐Ting ; Zhang, Hong‐Xing

International journal of quantum chemistry, 2017-02, Vol.117 (4), p.n/a [Periódico revisado por pares]

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8
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]

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9
The self‐consistent charge density functional tight‐binding theory study of carbon adatoms using tuned Hubbard U parameters
The self‐consistent charge density functional tight‐binding theory study of carbon adatoms using tuned Hubbard U parameters
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The self‐consistent charge density functional tight‐binding theory study of carbon adatoms using tuned Hubbard U parameters

Wang, Jia ; Dai, Xing ; Jiang, Wanrun ; Yu, Tianrong ; Wang, Zhigang

International journal of quantum chemistry, 2017-02, Vol.117 (4), p.n/a [Periódico revisado por pares]

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10
Reaction mechanisms of methanol oxidation by FeIVO biomimetic complex
Reaction mechanisms of methanol oxidation by FeIVO biomimetic complex
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Reaction mechanisms of methanol oxidation by FeIVO biomimetic complex

Zhao, Junfeng ; Sun, Xiaoli ; Huang, Xuri ; Li, Jilai

International journal of quantum chemistry, 2016-05, Vol.116 (9), p.692-701 [Periódico revisado por pares]

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