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Associative polymers are a class of polymers containing attractive stickers that can reversibly bind to each other. Their fully-bonded state gives rise, in dilute conditions, to a fluid phase of so-called single-chain nanoparticles (SCNPs).…
We propose a novel cooling scheme for realising single photon sideband cooling on particles trapped in a state-dependent optical potential. We develop a master rate equation from an ab-initio model and find that in experimentally feasible…
Squaraine dyes (SQs) represent a versatile class of functional molecules with strong absorption and emission features, widely used as near-infrared sensitizers in organic and hybrid photovoltaic devices. In this context, the photodynamics…
The ultrafast relaxation dynamics of tetracene following UV excitation to a bright singlet state S6 has been studied with time-resolved photoelectron spectroscopy. With the help of high-level ab-initio multireference perturbation theory…
Carbon atomic wires, a linear atomic chain of sp-carbon, is theoretically predicted to have around five times higher surface area than graphene, notable charge mobilities, as well as excellent optical and thermal properties. Despite these…
Thin layers of black phosphorus have recently raised interest for their two-dimensional (2D) semiconducting properties, such as tunable direct bandgap and high carrier mobilities. This lamellar crystal of P atoms stacked together by weak…
The photoinduced excited-state dynamics of the keto and enol forms of cytosine is investigated using ab initio surface hopping in order to understand the outcome of molecular beam femtosecond pump-probe photoionization spectroscopy…
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Although constrained to four dimensions,…
Internal conversion from the photoexcited state to a correlated singlet triplet-pair state is believed to be the precursor of singlet fission in carotenoids. We present numerical simulations of this process using a pi-electron model that…
We present a theory of the electronic structure and photophysics of 1:1 blends of derivatives of polyparaphenylenevinylene and fullerenes. Within the same Coulomb-correlated Hamiltonian applied previously to interacting chains of…
Carbyne, i.e. an infinitely long linear carbon chain (LCC), has been at the focus of a lot of research for quite a while, yet its optical, electronic, and vibrational properties have only recently started to become accessible experimentally…
Core level binding energies and absorption edges are at the heart of many experimental techniques concerned with element-specific structure, electronic structure, chemical reactivity, elementary excitations and magnetism. X-ray…
We propose and theoretically study an experiment designed to measure short time polymer reaction kinetics in melts or dilute solutions. The photolysis of groups centrally located along chain backbones, one group per chain, creates pairs of…
This paper is the first one of a series of two articles in which we revisit the optical properties of single-walled carbon nanotubes (SWNT). Produced by rolling up a graphene sheet, SWNT owe their intriguing properties to their cylindrical…
Carbon Atomic Wires (CAWs) are finite linear chains of sp-hybridized carbon atoms. Here the electrochemical reduction of CAWs in the form of polyynes (i.e. with alternated single-triple bonds) is reported. Upon applying a reducing potential…
We have investigated polyyne and cumulene prototypes based on the density-functional theory. Our independent-particle spectra show that the various carbynes can be distinguished by optical properties comparing the low-energy spectral…
Previous studies have shown that dipole-bound excited states exist for certain small anions. However, valence excited states have been reported for some closed-shell anions, but those with singlet valence excited states have, thus far,…
We report a combined study on the synthesis, spectroscopic characterization and theoretical modelling of a series of {\alpha},{\omega}-dinaphthylpolyynes. We synthesized this family of naphtyl-terminated sp carbon chains by reacting…
Energy relaxation of photo-excited charge carriers is of significant fundamental interest and crucial for the performance of monolayer (1L) transition metal dichaclogenides (TMDs) in optoelectronics. We measure light scattering and emission…
The Pariser-Parr-Pople model of pi-conjugated electrons is solved by the density matrix renormalization group method for the light emitting polymer, poly(para-phenylene vinylene). The energies of the primary excited states are calculated.…