A5073822162- Photochemistry and Electron Transfer Studies
- Spectroscopy and Quantum Chemical Studies
- Molecular Junctions and Nanostructures
- Graphene research and applications
- Force Microscopy Techniques and Applications
- Nonlinear Optical Materials Research
- Quantum and electron transport phenomena
- Quantum Dots Synthesis And Properties
- Advanced Thermoelectric Materials and Devices
- Machine Learning in Materials Science
- Surface and Thin Film Phenomena
- Chemical Reactions and Mechanisms
- Free Radicals and Antioxidants
- Magnetic Field Sensors Techniques
- Chemical and Physical Properties of Materials
- Photonic Crystal and Fiber Optics
- Synthesis and Biological Evaluation
- Nanotechnology research and applications
- Advanced Chemical Physics Studies
- Chemical Thermodynamics and Molecular Structure
- Nanowire Synthesis and Applications
- Organic and Molecular Conductors Research
- Phytochemicals and Antioxidant Activities
- Organic Electronics and Photovoltaics
- Crystallography and molecular interactions
Universidade de São Paulo
2014-2024
Universidade Estadual Paulista (Unesp)
2020-2023
Universidade Federal de Santa Catarina
2014-2019
Instituto de Física La Plata
2014-2015
Despite the intense study that has been carried out on hybrid organic–inorganic perovskites, motivated by breakthrough of perovskite solar cells, surface properties methylammonium (MA) lead halide perovskites still remain vastly unexplored. The polar structure suggests their are important to operation photovoltaic devices. To gain insight into these properties, we have investigated (001) surfaces CH3NH3PbI3 a combination ab initio methods include relaxation and molecular dynamics...
This Letter examines fundamental issues for electron transfer (ET) dynamics, such as adiabatic versus nonadiabatic effects during interfacial ET, the influence of vibrational degrees freedom on electronic occurrence coherences and ensuing dephasing effects. The interplay these mechanisms ultrafast ET is discussed. A theoretical method quantum dynamics electrons in flexible molecular systems used to study from perylene chromophore TiO2 semiconductor surface. By analyzing Fourier transform...
Accurately simulating the properties of bulk water, despite apparent simplicity molecule, is still a challenge. In order to fully understand and reproduce its complex phase diagram, it necessary perform simulations at ab initio level, including quantum mechanical effects both for electrons nuclei. This comes high computational cost, given that structural dynamical tend require long timescales large simulation cells. this work, we evaluate errors density functional theory (DFT)-based...
In this work we study intramolecular vibronic relaxation effects and photoisomerization dynamics in atomistic molecular systems by means of a mixed self-consistent quantum–classical Ehrenfest formalism for nonadiabatic (NA-MD) the excited state. The quantum mechanical part method is based on extended Hückel formalism, whereas nuclei are treated with mechanics method. coupling between classical degrees freedom achieved Hellmann–Feynman–Pulay forces that conserve total (quantum–classical)...
Alloying of metals provides a vast parameter space for tuning material, chemical, and mechanical properties, impacting disciplines ranging from photonics catalysis to aerospace. From an optical point-of-view, pure thin metal films yield enhanced light absorption due their cavity effects. However, ideal metal–semiconductor photodetector requires not only high absorption, but also long hot carrier attenuation lengths in order efficiently collect excited carriers. Here we demonstrate that Ag-Au...
The dynamics of photoinduced charge generation is studied for donor–acceptor (D–A) organic interfaces, with focus on the interplay quantum dynamics, decoherence effects, and recombination. A coarse-grained molecular envelope function model developed to enable investigation large scale D–A heterojunctions, taking into account morphology orientation as well underlying nature system. Simulations show that, upon photoexcitation, Frenkel excitons delocalize over several molecules in <300 fs. At...
Photoexcited structural dynamics in azo-compounds may differ fundamentally whether the push–pull photochromic azo-compound is isolated or forms a heterogeneous charge transfer complex, due to sudden oxidation of chromophore. Herein, we use quantum-classical self-consistent approach that incorporates nonadiabatic excited-state electronic quantum into molecular mechanics study photoexcited para-Methyl Red gas phase and sensitizing (101) anatase surface TiO2. We find photoinduced S2/S0...
The fundamental properties that compose the thermoelectric figure of merit are investigated for PbSe and PbTe nanowires, we find efficiency can be several times larger than bulk efficiency.
Molecular dynamics simulations have been used in different scientific fields to investigate a broad range of physical systems. However, the accuracy calculation is based on model considered describe atomic interactions. In particular, ab initio molecular (AIMD) has density functional theory (DFT) and thus limited small systems relatively short simulation time. this scenario, Neural Network Force Fields (NNFFs) an important role, since they provide way circumvent these caveats. work, we NNFFs...
We theoretically investigate, as a function of the stretching, behaviour Seebeck coefficient, electronic heat conductance and figure merit molecule-based junction composed benzene-1,4-dithiolate (BDT) molecule coupled to Au(111) surfaces at room temperature.
We show that graphene with Mn adatoms trapped at single vacancies features spin-dependent Seebeck effect, thus enabling the use of this material for spin caloritronics. A gate potential can be used to tune its thermoelectric properties in a way it presents either total polarized current, flowing one given direction, or currents both spins opposite directions without net charge transport. Moreover, we thermal magnetoresistance tuned between −100% and +100% by varying potential.
This work discusses the electron structure, antioxidative properties, and solvent contribution of two new antioxidant molecules discovered, named S10 S11, extracted from a medicinal plant called Vatairea guianensis, found in Amazon rain-forest. To gain better understanding, study using density functional theory coupled with polarizable-continuum model standard 6-311++G(d,p) basis set was conducted. The results indicate that has higher potential than confirming experimental expectations. In...
The structural, electronic, optical, and vibrational properties of the antidepressant drugs duloxetine sertraline were investigated through first-principles calculations using density functional theory approach; in addition, Hirshfeld surface was analyzed. Duloxetine had an indirect band gap 3.37 eV, while for sertraline, a direct 4.27 eV obtained. have optical absorption UV region static dielectric constants 1.86 1.51, respectively. IR Raman spectra analyzed, vibration modes assigned to...