Search Results - "Scheidegger, Alan"

How to Find Molecules with Long-lasting Charge Migration? by Scheidegger, Alan, Golubev, Nikolay V., Vaníček, Jiří

“…Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled,…”
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Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain by Vela, Sergi, Scheidegger, Alan, Fabregat, Raimon, Corminboeuf, Clémence

“…Azobenzene and its derivatives are one of the most widespread molecular scaffolds used in a range of modern applications, as well as in fundamental research…”
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Updated ATLAS of Biochemistry with New Metabolites and Improved Enzyme Prediction Power by Hafner, Jasmin, MohammadiPeyhani, Homa, Sveshnikova, Anastasia, Scheidegger, Alan, Hatzimanikatis, Vassily

“…The ATLAS of Biochemistry is a repository of both known and novel predicted biochemical reactions between biological compounds listed in the Kyoto Encyclopedia…”
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How to find molecules with long-lasting charge migration? by Scheidegger, Alan, Golubev, Nikolay V, Vaníček, Jiří

“…Chimia 77, 201 (2023) Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron…”
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Can increasing the size and flexibility of a molecule reduce decoherence? by Scheidegger, Alan, Golubev, Nikolay V, Vanicek, Jiri J. L

“…Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between…”
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Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics by Scheidegger, Alan, Vaníček, Jiří, Golubev, Nikolay V

“…J. Chem. Phys. 156, 034104 (2022) Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation…”
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A INSERÇÃO DA CONTABILIDADE AMBIENTAL NO CONTEXTO UNIVERSITÁRIO BRASILEIRO DE CIÊNCIA, TECNOLOGIA E INOVAÇÃO by Quintal, Renato Santiago, Silva, Jefferson Siqueira, de Freitas, Thiago Miranda, Fagundes, Joelson Coelho, Ferreira, Alan Scheidegger, Terra, Branca Regina Cantisano dos Santos e Silva Riscado, Lima, Álvaro Vieira

“…The transversality of Accounting is provided and Environmental Accounting is introduced within the priority domains of the program Frontier-less Science…”
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