Proflavine is an acridine derivative which was discovered as one of the earliest antibacterial agents, and it has been proven to have potential application to fields such as chemotherapy, photobiology and solar-energy conversion. In particular, it is...
In this work, we report a complete analysis by theoretical and spectroscopic methods of the short-time behaviour of 4-(dimethylamino)benzonitrile (DMABN) in the gas phase as well as in cyclohexane, tetrahydrofuran, acetonitrile, and water solution, a...
Room-temperature phosphorescent (RTP) materials have been attracting tremendous interest, owing to their unique material characteristics and potential applications for state-of-the-art optoelectronic devices. Recently, we reported the synthesis and f...
We numerically investigate the nonlinear dynamic properties of an exclusive excited-state (ES) emission quantum dot (QD) laser under optical injection. The results show that, under suitable injection parameters, the ES-QD laser can exhibit rich nonli...
Molecular photothermal conversion materials are recently attracting increasing attention for phototherapy applications. Herein we investigate the excitation and de-excitation processes of a photothermal molecule (C1TI) that is among the recently deve...
6-Thioguanine, an immunosuppressant and anticancer prodrug, has been shown to induce DNA damage and cell death following exposure to UVA radiation. Its metabolite, 6-thioguanosine, plays a major role in the prodrug’s overall photoreactivity. However,...
The bis-benzimidazole derivative (BBM) molecule, consisting of two 2-(2′-hydroxyphenyl) benzimidazole (HBI) halves, has been synthesized and successfully utilized as a ratiometric fluorescence sensor for the sensitive detection of Cu2+ based on...
Excited state dynamics of two-dimensional-like conjugated copolymers PFDCN and PFSDCN based on alternating fluorene and triphenylamine main chains and malononitrile pendant acceptor groups with thiophene as π-bridge, have been investigated by using t...
Carbazole-based molecular units are ubiquitous in organic optoelectronic materials; however, the excited-state relaxation of these compounds is still underexplored. Here, we provide a detailed investigation of carbazole (Cz) and 3,6-di-tert-butylcarb...
Two water-soluble single-benzene-based chromophores, 2,5-di(azetidine-1-yl)-tereph- thalic acid (DAPA) and its disodium carboxylate (DAP-Na), were conveniently obtained. Both chromophores preserved moderate quantum yields in a wide range of polar and...
Given their importance, hydrogen bonds (H-bonds) have been the subject of intense investigation since their discovery. Indeed, H-bonds play a fundamental role in determining the structure, the electronic properties, and the dynamics of complex system...
In this article the dynamic features of the highly excited vibrational states of the hypochlorous acid (HOCl) non-integrable system are studied using the dynamic potential and Lyapunov exponent approaches. On the condition that the 3:1 resonance betw...
While the photophysics of closed-shell organic molecules is well established, much less is known about open-shell systems containing interacting radical pairs. In this work, we investigate the ultrafast excited state dynamics of a singlet verdazyl di...
The dynamic potentials of highly excited vibrational states of deuterated phosphaethyne (DCP) in the D–C and C–P stretching coordinates with anharmonicity and Fermi coupling are studied in this article and the results show that the D-C-P bending vibr...
Cyclovalone is a synthetic curcumin derivative in which the keto-enolic system is replaced by a cyclohexanone ring. This modification of the chemical structure might in principle result in an excited state that is more stable than that of curcumin, w...
Structural and dynamical aspects of vibronically coupled S
Melamine may have been an important prebiotic information carrier, but its excited-state dynamics, which determine its stability under UV radiation, have never been characterized. The ability of melamine to withstand the strong UV radiation present o...
Excited state intramolecular proton transfer (ESIPT) dynamics of the o-hydroxy analogs of the green fluorescent protein (GFP) chromophore have been investigated by time-resolved spectroscopies and theoretical calculations. These molecules comprise an...
The co-facially stacked dyes on semiconductor films serve as an alternative model to elucidate the photo-driven exciton dynamics occurring in a molecular assembly. In this study, we report the unique emission properties of coumarin dye adsorbed on th...
Quantum beat frequency is the basis for understanding interference effects and vibrational wave packet dynamics and has important applications. Using femtosecond time-resolved mass spectrometry and femtosecond time-resolved photoelectron image combin...
The vibrational nonlinear dynamics of HOBr in the bending and O–Br stretching coordinates with anharmonicity and Fermi 2:1 coupling are studied with dynamical potentials in this article. The result shows that the H–O stretching vibration mode has...
It is a well-established standard to describe ground-state chemical reactions at an ab initio level of multi-electron theory. Fast reactions can be directly simulated. The most widely used approach is density functional theory for the electronic stru...
Investigating exciton dynamics within DNA nucleobases is essential for comprehensively understanding how inherent photostability mechanisms function at the molecular level, particularly in the context of life’s resilience to solar radiation. In...
The fluorescent base guanine analog, 8-vinyl-deoxyguanosine (8vdG), is studied in solution using a combination of optical spectroscopies, notably femtosecond fluorescence upconversion and quantum chemical calculations, based on time-dependent density...
Benzo[a]pyrene is a widespread environmental pollutant and a strong carcinogen. It is important to understand its bio-toxicity and degradation mechanism. Herein, we studied the excited state dynamics of benzo[a]pyrene by using time-resolved fluoresce...
The mechanism of fluorescence detection of diethyl chlorophosphate (DCP) based on 2-substituted benzothiazole (BZ-DAM) was studied by a theoretical calculation method. It should not be ignored that both the BZ-DAM and the detection product BZ-CHO hav...
Photo-excited charge carriers play a vital role in photocatalysts and photovoltaics, and their dynamic processes must be understood to improve their efficiencies by controlling them. The photo-excited charge carriers in photocatalytic materials are u...
The dynamics of the dimethyl methylphosphonate (DMMP) radical cation after production by strong field adiabatic ionization have been investigated. Pump-probe experiments using strong field 1300 nm pulses to adiabatically ionize DMMP and a 800 nm non-...
The design of more efficient photosensitizers is a matter of great importance in the field of cancer treatment by means of photodynamic therapy. One of the main processes involved in the activation of apoptosis in cancer cells is the oxidative stress...
The formation of a halogen-bond (XB) complex in the excited state was recently reported with a quadrupolar acceptor–donor–acceptor dye in two iodine-based liquids (J. Phys. Chem. Lett. 2017, 8, 3927–3932). The ultrafast decay of thi...
The excited state proton transfer (ESPT) reaction plays a crucial role in DNA defense and ON-OFF proton-switching molecular devices. o-Hydroxybenzaldehyde (OHBA) is the simplest model-molecule for the ESPT reactions where a proton is transferred from...
A femtosecond laser could realize a high transition rate of the phase change material (PCM), and the properties of the amorphous and the crystalline Ge2Sb2Te5 (GST) induced by a femtosecond laser were studied, which was one of the candidates among th...
Fluorescent Proteins are widely studied for their multiple applications in technological and biotechnological fields. Despite this, they continue to represent a challenge in terms of a complete understanding of all the non-equilibrium photo-induced p...
The intramolecular charge transfer (ICT) of 1-aminoanthraquinone (AAQ) in the excited state strongly depends on its solvent properties, and the twisted geometry of its amino group has been recommended for the twisted ICT (TICT) state by recent theore...
Tracking vibrational motions during a photochemical or photophysical process has gained momentum, due to its sensitivity to the progression of reaction and change of environment. In this work, we implemented an advanced ultrafast vibrational techniqu...
The excited-state intramolecular proton transfer (ESIPT) phenomenon is nowadays widely acknowledged to play a crucial role in many photobiological and photochemical processes. It is an extremely fast transformation, often taking place at sub-100 fs t...
We theoretically study the nonadiabatic relaxation dynamics of low-lying singlet excited-states of semisaturated planar tetracoordinated carbon molecule, C
Alizarin red S is a sulfonated, water-soluble derivative of alizarin. This work presents femtosecond studies of alizarin red S (ARS) nanoparticles in comparison to ARS in aqueous solution and to alizarin in DMSO. The femtosecond studies cover a probi...
The effect of microsolvation on excited-state proton transfer (ESPT) reaction of 3-hydroxyflavone (3HF) and its inclusion complex with γ-cyclodextrin (γ-CD) was studied using computational approaches. From molecular dynamics simulations, two possible...
Nucleoside-based diarylethenes are emerging as an especial class of photochromic compounds that have potential applications in regulating biological systems using noninvasive light with high spatio-temporal resolution. However, relevant microscopic p...
In this contribution, we give a perspective on the main challenges in performing theoretical simulations of photoinduced phenomena within DNA and its molecular building blocks. We distinguish the different tasks that should be involved in the simulat...
Given the pivotal role of coumarins as tunable nonlinear optical (NLO) materials for advanced photonics, this study aims to decipher the regulatory mechanisms governing their excited-state dynamics and nonlinear absorption. In this study, two amino-c...
Organic molecules with excited-state intramolecular proton transfer (ESIPT) and thermally activated delayed fluorescence (TADF) properties have great potential for realizing efficient organic light-emitting diodes (OLEDs). Furthermore, 2,2′-bip...
Thin films of carbazole (Cz) derivatives are frequently used in organic electronics, such as organic light-emitting diodes (OLEDs). Because of the proximity of the Cz units, the excited-state relaxation in such films is complicated, as intermolecular...
Methane photolysis is a very important initiation reaction from the perspective of hydrogen production for alternative energy applications. In our recent work, we demonstrated using our recently developed novel method, non-adiabatic excited-state tim...
Cyanobacteriochromes are compact and spectrally diverse photoreceptor proteins that are promising candidates for biotechnological applications. Computational studies can contribute to an understanding at a molecular level of their wide spectral tunin...
Recent studies have shown that molecular aggregation structures in precursor solutions of organic photovoltaic (OPV) polymers have substantial influence on polymer film morphology, exciton and charge carrier transport dynamics, and hence, the resulta...
The study of the excited-state properties of diamond is crucial for understanding its electronic structure and surface physicochemical properties, providing theoretical support for its applications in optoelectronic devices, quantum technologies, and...
Organic–inorganic halocuprates based on monovalent copper are promising luminescent compounds for optoelectronic applications; however, their relaxation processes in the excited electronic state are severely underexplored. In this contribution,...
We have theoretically characterized the ground state and the excited state properties of wybutine, a naturally fluorescent modified base occuring in tRNAs, using configuration interaction singles (CIS) and time dependent density functional (TDDFT) me...
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