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Refinado por: Nome da Publicação: International Journal Of Quantum Chemistry remover assunto: Mathematical Analysis remover
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1
The role of quantum chemistry in covalent inhibitor design
The role of quantum chemistry in covalent inhibitor design
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The role of quantum chemistry in covalent inhibitor design

Mihalovits, Levente M. ; Ferenczy, György G. ; Keserű, György M.

International journal of quantum chemistry, 2022-04, Vol.122 (8), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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2
Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry
Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry
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Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry

Bosia, Francesco ; Weymuth, Thomas ; Reiher, Markus

International journal of quantum chemistry, 2022-10, Vol.122 (19), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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3
Benchmarking quantum chemistry compound methods for the temperature‐dependent thermochemical data of SixHy and SixFy series
Benchmarking quantum chemistry compound methods for the temperature‐dependent thermochemical data of SixHy and SixFy series
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Benchmarking quantum chemistry compound methods for the temperature‐dependent thermochemical data of SixHy and SixFy series

Guo, Junjiang ; Tang, Shiyun ; Chen, Lijun ; Wei, Deju ; Tang, Anjiang

International journal of quantum chemistry, 2023-04, Vol.123 (7), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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4
Fully numerical Hartree‐Fock and density functional calculations. I. Atoms
Fully numerical Hartree‐Fock and density functional calculations. I. Atoms
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Fully numerical Hartree‐Fock and density functional calculations. I. Atoms

Lehtola, Susi

International journal of quantum chemistry, 2019-10, Vol.119 (19), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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5
Can the quasi‐molecule concept help in deciphering planarity? The case of polycyclic aromatic hydrocarbons
Can the quasi‐molecule concept help in deciphering planarity? The case of polycyclic aromatic hydrocarbons
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Can the quasi‐molecule concept help in deciphering planarity? The case of polycyclic aromatic hydrocarbons

Varandas, António J. C.

International journal of quantum chemistry, 2023-02, Vol.123 (4), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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6
A quantum chemical and kinetics study on the unimolecular reactions of fuel radicals formed during the oxidation of n‐propylamine
A quantum chemical and kinetics study on the unimolecular reactions of fuel radicals formed during the oxidation of n‐propylamine
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A quantum chemical and kinetics study on the unimolecular reactions of fuel radicals formed during the oxidation of n‐propylamine

Sone, Tatsuya ; Miyazaki, Yuta ; Sakai, Yasuyuki

International journal of quantum chemistry, 2023-10, Vol.123 (19), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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7
A sobering assessment of small‐molecule force field methods for low energy conformer predictions
A sobering assessment of small‐molecule force field methods for low energy conformer predictions
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A sobering assessment of small‐molecule force field methods for low energy conformer predictions

Kanal, Ilana Y. ; Keith, John A. ; Hutchison, Geoffrey R.

International journal of quantum chemistry, 2018-03, Vol.118 (5), p.n/a [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc

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8
Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver
Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver
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Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver

Xie, Qing‐Xing ; Zhang, Wen‐gang ; Xu, Xu‐Sheng ; Liu, Sheng ; Zhao, Yan

International journal of quantum chemistry, 2022-12, Vol.122 (24), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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9
Adaptive basis sets for practical quantum computing
Adaptive basis sets for practical quantum computing
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Adaptive basis sets for practical quantum computing

Kwon, Hyuk‐Yong ; Curtin, Gregory M. ; Morrow, Zachary ; Kelley, C. T. ; Jakubikova, Elena

International journal of quantum chemistry, 2023-07, Vol.123 (14), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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10
Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO3 radical
Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO3 radical
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Theoretical study of the mechanism and kinetics of the atmospheric reaction of acrylic acid with NO3 radical

Sun, Jingyu ; Xiao, Weikang ; Tang, Yizhen ; Zhang, Yunju

International journal of quantum chemistry, 2023-02, Vol.123 (4), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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