An extended semiclassical initial value representation approach to IR spectroscopy
C. Lanzi, C. Aieta, M. Ceotto, R. Conte
J. Chem. Phys. 163, 024122 (2025)
C. Lanzi, C. Aieta, M. Ceotto, R. Conte
J. Chem. Phys. 163, 024122 (2025)
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L. Invernizzi, C. Damiano, E. Gallo Chem. Eur. J. 2025, 0, e202500473 A metal-free, biocompatible catalyst for the cycloaddition of CO2 to N-alkyl aziridines was easily obtained by protonating the natural and nontoxic alkaloid (+)-cinchonine. This bifunctional catalytic system promoted the synthesis of the desired products under very mild experimental conditions (room temperature and atmospheric CO2 pressure) … Read more
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Riccardo Conte, Giacomo Mandelli, Giacomo Botti, Davide Moscato, Cecilia Lanzi, Marco Cazzaniga, Chiara Aieta and Michele Ceotto Chem. Sci., 2025, 16, 20 In this perspective we deal with the challenge of investigating nuclear quantum effects in solvated and condensed phase molecular systems in a computationally affordable way. To this end, semiclassical methods are promising theoretical … Read more