DICE: A Monte Carlo code for molecular simulation including the configurational bias Monte Carlo method
Solute–solvent systems are an important topic of study, as the effects of the solvent on the
solute can drastically change its properties. Theoretical studies of these systems are done …
solute can drastically change its properties. Theoretical studies of these systems are done …
Unraveling the electric field-induced second harmonic generation responses of stilbazolium ion pairs complexes in solution using a multiscale simulation method
The electric field-induced second harmonic generation (EFISHG) response has been largely
used to describe the first β and the second γ hyperpolarizabilities in solution. Although the …
used to describe the first β and the second γ hyperpolarizabilities in solution. Although the …
The solute polarization and structural effects on the nonlinear optical response of based chromone molecules
The solute polarization due to solvent is a an electrostatic quantum effect that impacts
diverse molecular properties, including the nonlinear optical response of a material. An …
diverse molecular properties, including the nonlinear optical response of a material. An …
Unraveling the acid–base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand
Understanding the interactions and the solvent effects on the distribution of several species
in equilibrium and how it can influence the 1H-NMR properties, spectroscopy (UV-vis …
in equilibrium and how it can influence the 1H-NMR properties, spectroscopy (UV-vis …
Nonlinear optical response of α-terpinolene and β-phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction
The search for new materials with improved nonlinear optical (NLO) response is a field of
growing interest in materials science. Typically, the dipole Φ J= 1 contributions exceed the …
growing interest in materials science. Typically, the dipole Φ J= 1 contributions exceed the …
X-ray photoelectron fingerprints of high-valence ruthenium–oxo complexes along the oxidation reaction pathway in an aqueous environment
Recent advances in operando-synchrotron-based X-ray techniques are making it possible to
address fundamental questions related to complex proton-coupled electron transfer …
address fundamental questions related to complex proton-coupled electron transfer …
Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study
GMA Junqueira, MY Ballester… - Journal of Molecular …, 2023 - Springer
Context The rationalization of acid rain formation steps is fundamental for mitigating its
effects. It is believed the hydroxysulfinyl radical is an intermediate species for the production …
effects. It is believed the hydroxysulfinyl radical is an intermediate species for the production …
Application of Configurational Bias Monte Carlo Method for the Simulation of Dyes and Porous Nanoparticles
HM Cezar, K Coutinho - Center for Innovation on New Energies - researchgate.net
The implementation of the Configurational Bias Monte Carlo (CBMC) method in DICE [1]
was finished and tested in the mesityl oxide molecule in solution, and the paper containing …
was finished and tested in the mesityl oxide molecule in solution, and the paper containing …
Implementation of Configurational Bias Monte Carlo Method for the Simulation of Flexible Molecules in Solution
It is well known that structural and electronic properties of molecules are, in general, affected
by the interaction with the solvent. The inclusion of the solvent effects with explicit molecules …
by the interaction with the solvent. The inclusion of the solvent effects with explicit molecules …
Processos eletro-induzidos em complexos de timina e uracila
LM Cornetta - 2019 - teses.usp.br
Os danos causados em biomoléculas devido a colisões de elétrons de baixas energias são
alvos de muitos estudos teóricos e experimentais. Uma classe de interesse particular …
alvos de muitos estudos teóricos e experimentais. Uma classe de interesse particular …