Hola,
¿eres nuevo aquí?

Regístrate gratis y conecta tu empresa con financiación pública, partners y proyectos.

Tengo cuenta

Regístrate

Ver video

NEOSC

Financiado

Cerrado

Post Born-Oppenheimer Approximation for Semiclassical Spectroscopy Investigation...

Post Born-Oppenheimer Approximation for Semiclassical Spectroscopy Investigation of Proton-Coupled Electron Transfer Processes The Born-Oppenheimer Approximation (BOA) has determined how chemists describe molecules since 1927. BOA separates electronic and nuclear degrees of freedom, considering that the electron timescale is much shorter than the nuclear... ver más

31/12/2026

UMIL

289K€

Presupuesto del proyecto: 289K€

Líder del proyecto

UNIVERSITA DEGLI STUDI DI MILANO No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Ver 3 Participantes

Financiación concedida El organismo HORIZON EUROPE notifico la concesión del proyecto el día 2023-07-10

HORIZON-MSCA-2022-PF-01-01: MSCA Postdoctoral Fellowships 2022 ExpectedOutcome:

I+D

Cerrada hace 2 años

0% 100% 100%

Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

3 Participantes

UMIL

288.86K€ | Lider

TRUSTEES OF PRINCETON UNIVER...

PRINCETON

N.D. | Participante

Conecta tu I+D

¿Tienes un proyecto y buscas un partner? Gracias a nuestro motor inteligente podemos recomendarte los mejores socios y ponerte en contacto con ellos. Te lo explicamos en este video

Proyectos interesantes

VIBCOH Vibrational coherence as a quantum probe for ultrafast molec... 222K€ Cerrado

XBeBOA Extreme ultraviolet and X ray spectroscopy to understand dyn... 264K€ Cerrado

SATTOC Solution attosecond chemistry 2M€ Cerrado

REACTION CNTR CIDNP Origin of the asymmetric electron transfer in photosynthesis... 161K€ Cerrado

IMAGINGELECTRONS Photoelectron Imaging and Spectroscopy of biomolecules using... 45K€ Cerrado

FIS2017-89536-P IMAGEN MOLECULAR CON RESOLUCION DE ATTOSEGUNDO GENERADA POR... 230K€ Cerrado

Duración del proyecto: 41 meses Fecha Inicio: 2023-07-10
Fecha Fin: 2026-12-31

Líder del proyecto

UNIVERSITA DEGLI STUDI DI MILANO No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 289K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto The Born-Oppenheimer Approximation (BOA) has determined how chemists describe molecules since 1927. BOA separates electronic and nuclear degrees of freedom, considering that the electron timescale is much shorter than the nuclear one. This assumption does not hold in Proton Coupled Electron Transfer (PCET) processes. PCET is the key to efficiency in biological photosynthesis. Time-Resolved Infrared spectroscopy (TRIR) assists PCET investigations but it is usually interpreted with harmonic frequency calculations or classical nuclear dynamics simulations on a BO potential energy surface. To gain further physical insights into PCET it is necessary to revise the theoretical framework for spectroscopy, going beyond the BOA and including a quantum treatment for all nuclei. To reach this goal, this project unifies two cutting-edge methods. One is the Nuclear Electronic Orbital (NEO) approach that goes beyond the BOA by including into the electronic structure calculations the PCET transferred proton. The other is the Semiclassical Initial Value Representation technique that simulates IR spectra by accounting for quantum effects, such as the zero-point energy, overtones, or tunneling, for all nuclei, even in large molecular systems. The project will introduce a new post-BOA conceptual picture for vibrational spectroscopy. Specifically, semiclassical nuclear density calculations will be used to tailor new basis sets to efficiently simulate large molecular systems, gradually including many protons and other nuclei in the NEO wavefunction. In this way, a new spectroscopy theory will be developed for the simulation of TRIR spectra at semiclassical accuracy on NEO post-BOA PESs. These advances will be implemented in an open-source code that we employ to study prototypical PCET systems and gain accurate mechanistic information. This new knowledge will foster applied research by exploiting a deeper understanding of the PCET processes.

Conecta tu I+D

Entra hoy

¿Olvidé mi contraseña?

Financiación

Empresas

CTIs/Universidades

Proyectos

Investigadores