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1 |
Material Type: Artigo
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Prediction of Strong Solvatochromism in a Molecular PhotocatalystPutra, Miftahussurur Hamidi ; Bagemihl, Benedikt ; Rau, Sven ; Groß, AxelChemistry : a European journal, 2024-01, Vol.30 (1), p.e202302643-n/a [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |
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2 |
Material Type: Artigo
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Enhancement of energy decomposition analysis in fragment molecular orbital calculationsMatsuoka, Sota ; Sakakura, Kota ; Akinaga, Yoshinobu ; Akisawa, Kazuki ; Okuwaki, Koji ; Doi, Hideo ; Mochizuki, YujiJournal of computational chemistry, 2024-05, Vol.45 (12), p.898-902 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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3 |
Material Type: Artigo
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Solvation effect on the ESIPT mechanism of 2-(4′-amino-2′-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridineTang, Zhe ; Lu, Meiheng ; Liu, Kangjing ; Zhao, Yanliang ; Qi, Yutai ; Wang, Yi ; Zhang, Peng ; Zhou, PanwangJournal of photochemistry and photobiology. A, Chemistry., 2018-12, Vol.367, p.261-269 [Periódico revisado por pares]Lausanne: Elsevier B.VTexto completo disponível |
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4 |
Material Type: Artigo
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In‐Situ Electronegativity and the Bridging of Chemical Bonding ConceptsRacioppi, Stefano ; Rahm, MartinChemistry : a European journal, 2021-12, Vol.27 (72), p.18156-18167 [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |
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5 |
Material Type: Artigo
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Development of reverse mapping system bridging dissipative particle dynamics and fragment molecular orbital calculationOkuwaki, Koji ; Doi, Hideo ; Ozawa, Taku ; Mochizuki, YujiJapanese Journal of Applied Physics, 2023-11, Vol.62 (11), p.110902 [Periódico revisado por pares]Tokyo: IOP PublishingTexto completo disponível |
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6 |
Material Type: Artigo
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Polarization contributions to intermolecular interactions revisited with fragment electric-field response functionsHorn, Paul R ; Head-Gordon, MartinThe Journal of chemical physics, 2015-09, Vol.143 (11), p.114111-114111 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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7 |
Material Type: Artigo
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Theoretical Study of the Mechanism of Ribosomal Peptide Bond Formation Using the ONIOM MethodFukushima, Kazuaki ; Esaki, HiroyoshiChemical and Pharmaceutical Bulletin, 2021/08/01, Vol.69(8), pp.734-740 [Periódico revisado por pares]Tokyo: The Pharmaceutical Society of JapanTexto completo disponível |
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8 |
Material Type: Artigo
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Identification of key stabilizing interactions of amyloid‐β oligomers based on fragment molecular orbital calculations on macrocyclic β‐hairpin peptidesFirouzi, Rohoullah ; Noohi, BahareProteins, structure, function, and bioinformatics, 2022-01, Vol.90 (1), p.229-238 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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9 |
Material Type: Artigo
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Investigation of Barrier Potential, Structure (Monomer & Dimer), Chemical Reactivity, NLO, MEP, and NPA Analysis of Pyrrole-2- Carboxaldehyde Using Quantum Chemical CalculationsRamesh, G. ; Reddy, B. VenkatramPolycyclic aromatic compounds, 2023-05, Vol.43 (5), p.4216-4230 [Periódico revisado por pares]Philadelphia: Taylor & FrancisTexto completo disponível |
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10 |
Material Type: Artigo
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Designer Ferrocene Catholyte for Aqueous Organic Flow BatteriesChen, Qianru ; Li, Yuanyuan ; Liu, Yahua ; Sun, Pan ; Yang, Zhengjin ; Xu, TongwenChemSusChem, 2021-03, Vol.14 (5), p.1295-1301 [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |