We explore the effects of the transition-state vibrational motions on the dynamics of the reaction X + HY → [XHY]‡ → XH + Y with X and Y = Br, I. We performed simulations of the dissociation process of the unstable XHY ...

We have computationally investigated the role of intramolecular vibrational modes in determining nonradiative relaxation pathways of photoexcited electronic states in isolated chlorophyll A (ChlA) molecules. To simulate ...

Photoinduced electronic energy transfer in conjugated donor-acceptor systems is naturally accompanied by intramolecular vibrational energy redistributions accepting an excess of electronic energy. Herein, we simulate these ...

Ab initio molecular dynamics (AIMD) simulation, analyzed in terms of vibrational normal modes, is a widely used technique that facilitates understanding of complex structural motions and coupling between electronic and ...

Using analytical excited-state gradients, vibrational normal modes have been calculated at the minimum of the electronic excited-state potential energy surfaces for a set of extended conjugated molecules with different ...

This paper describes the study of two alkaloids extracted from Pilocarpus Microphyllus (Rutaceae): pilosine and epiisopilosine. These substances have potential application in the treatment of several diseases. In this work ...

Pilocarpine is a natural substance with potential application in the treatment of several diseases. In this work Fourier Transform (FT)-Raman spectrum and the Fourier Transform infra red (FT-IR) spectrum of pilocarpine ...