A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field II: Quantum Chemistry Calculations with Gauge Invariant Atomic Orbitals

Autor: Bhati, Mansi, Tao, Zhen, Bian, Xuezhi, Rawlinson, Jonathan, Littlejohn, Robert, Subotnik, Joseph E.

In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that depends par

Externí odkaz: http://arxiv.org/abs/2411.13879

Local QSAR based on quantum chemistry calculations for the stability of nitrenium ions to reduce false positive outcomes from standard QSAR systems for the mutagenicity of primary aromatic amines.

Autor: Muto, Shigeharu¹ (AUTHOR), Furuhama, Ayako² (AUTHOR), Yamamoto, Mika³ (AUTHOR), Otagiri, Yasuteru⁴ (AUTHOR), Koyama, Naoki⁵ (AUTHOR), Hitaoka, Seiji⁵ (AUTHOR), Nagato, Yusuke⁶ (AUTHOR), Ouchi, Hirofumi⁷ (AUTHOR), Ogawa, Masahiro⁸ (AUTHOR), Shikano, Kisako⁸ (AUTHOR), Yamada, Katsuya⁹ (AUTHOR), Ono, Satoshi¹⁰ (AUTHOR), Hoki, Minami¹¹ (AUTHOR), Ishizuka, Fumiya¹² (AUTHOR), Hagio, Soichiro¹³ (AUTHOR), Takeshita, Chiaki¹⁴ (AUTHOR), Omori, Hisayoshi¹⁵ (AUTHOR), Hashimoto, Kiyohiro¹⁶ (AUTHOR), Chikura, Satsuki¹⁷ (AUTHOR), Honma, Masamitsu² (AUTHOR)

Publikováno v: Genes & Environment. 11/21/2024, Vol. 46 Issue 1, p1-10. 10p.

Local QSAR based on quantum chemistry calculations for the stability of nitrenium ions to reduce false positive outcomes from standard QSAR systems for the mutagenicity of primary aromatic amines

Autor: Shigeharu Muto, Ayako Furuhama, Mika Yamamoto, Yasuteru Otagiri, Naoki Koyama, Seiji Hitaoka, Yusuke Nagato, Hirofumi Ouchi, Masahiro Ogawa, Kisako Shikano, Katsuya Yamada, Satoshi Ono, Minami Hoki, Fumiya Ishizuka, Soichiro Hagio, Chiaki Takeshita, Hisayoshi Omori, Kiyohiro Hashimoto, Satsuki Chikura, Masamitsu Honma, Kei-ichi Sugiyama, Masayuki Mishima

Publikováno v: Genes and Environment, Vol 46, Iss 1, Pp 1-10 (2024)

Abstract Background Primary aromatic amines (PAAs) present significant challenges in the prediction of mutagenicity using current standard quantitative structure activity relationship (QSAR) systems, which are knowledge-based and statistics-based, be

Externí odkaz: https://doaj.org/article/3b431e34936344f28473dfc085ece5fa

Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of Ce(H2O)n3+ using statistical methods and quantum chemistry calculations.

Autor: Raposo-Hernández, Gema¹ (AUTHOR), Pappalardo, Rafael R.¹ (AUTHOR), Réal, Florent² (AUTHOR), Vallet, Valérie² (AUTHOR), Sánchez Marcos, Enrique¹ (AUTHOR) sanchez@us.es

Publikováno v: Journal of Chemical Physics. 10/14/2024, Vol. 161 Issue 14, p1-9. 9p.

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