Concept

Excited state

Related publications (279)

Non-equilibrium dynamics of di-platinum complexes and molecular dyes in solution: Insights from transient absorption and two-dimensional Fourier transform spectroscopy

Unraveling the interplay between electronic- and vibrational degrees of freedom on the earliest time scales of physical, chemical and biological processes is crucial to gaining insight into the mechanisms that govern the world around us, since it is during ...

EPFL2019

Exact diagonalization study of the Hubbard-parametrized four-spin ring exchange model on a square lattice

Henrik Moodysson Rønnow, Noore Elahi Shaik, Sofie Janas

We have used exact numerical diagonalization to study the excitation spectrum and the dynamic spin correlations in the s = 1/2 next-next-nearest-neighbor Heisenberg antiferromagnet on the square lattice, with additional four-spin ring exchange from higher- ...

AMER PHYSICAL SOC2019

Synthetic spectra of BeH, BeD and BeT for emission modeling in JET plasmas

Olivier Sauter, Ambrogio Fasoli, Basil Duval, Stefano Coda, Jonathan Graves, Yves Martin, Duccio Testa, Patrick Blanchard, Alessandro Pau, Cristian Sommariva, Henri Weisen, Richard Pitts, Yann Camenen, Jan Horacek, Javier García Hernández, Marco Wischmeier, Nicola Vianello, Mikhail Maslov, Federico Nespoli, Yao Zhou, David Pfefferlé, Davide Galassi, Antonio José Pereira de Figueiredo, Jonathan Marc Philippe Faustin, Liang Yao, Dalziel Joseph Wilson, Hamish William Patten, Samuel Lanthaler, Bernhard Sieglin, Otto Asunta

A theoretical model for isotopologues of beryllium monohydride, BeH, BeD and BeT, A (2)Pi to X (2)Sigma(+) visible and X (2)Sigma(+) to X (2)Sigma(+) infrared rovibronic spectra is presented. The MARVEL procedure is used to compute empirical rovibronic ene ...

2018

Cryogenic infrared spectroscopy as a probe of structure and dynamics of biomolecules

Valeriu Scutelnic

The pivotal theory of molecular biology states that the structure of biomolecules is directly related to their function in living systems. In this way, the structural investigation of biological molecules allows understanding and intervening in the fundame ...

EPFL2018

Density matrix renormalization group simulations of SU(N) Heisenberg chains using standard Young tableaus: Fundamental representation and comparison with a finite-size Bethe ansatz

Frédéric Mila, Pierre Marcel Nataf

We develop an efficient method to perform density matrix renormalization group simulations of the SU(N) Heisenberg chain with open boundary conditions taking full advantage of the SU(N) symmetry of the problem. This method is an extension of the method pre ...

2018

Infrared Spectroscopy as a Probe of Electronic Energy Transfer

Thomas Rizzo, Antonio Prlj, Valeriu Scutelnic, Aleksandra Zabuga

We have combined electronic and vibrational spec- troscopy in a cryogenic ion trap to produce highly resolved, conformer-selective spectra for the ground and excited states of a peptide containing two chromophores. These spectra permit us to determine the ...

2018

Efficient intersystem crossing in 2-aminopurine riboside probed by femtosecond time-resolved transient vibrational absorption spectroscopy

Rebecca Ann Ingle, Hugo Jean Baptiste Marroux

The photophysical dynamics of 2-aminopurine riboside (2APr) in CHCl3 have been studied following excitation at (pump) = 310 nm by means of femtosecond transient vibrational absorption spectroscopy (TVAS) aided by quantum chemical density functional theory ...

ROYAL SOC CHEMISTRY2018

Extending the Scope of the Density Overlap Region Indicator

Laurent Alexis Clément Vannay

In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...

EPFL2018

How Do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?

Alberto Fabrizio

In the last two decades, linear-response time-dependent density functional theory (LR-TDDFT) has become one of the most widely used approaches for the computation of the excited-state properties of atoms and molecules. Despite its success in describing the ...

2018

Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

Majed Chergui, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts. In contrast to quantum wavepacket dynamics me ...

Royal Society of Chemistry2017

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