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Application Of Computational Methods To The Rational Design Of Photoactive Materials For Solar Cells
Published in Tanmoy Chakraborty, Prabhat Ranjan, Anand Pandey, Computational Chemistry Methodology in Structural Biology and Materials Sciences, 2017
It is important to include the effects of solvation on the calculations of molecular properties, because many experimental measurements of the dyes take place in solutions. For example, the experimental measurements of the absorption spectra of the dye photosensitizers are usually measured in the presence of a solution. Ideally, solvent effects are to be calculated explicitly with the inclusion of solvent molecules. However, this approach is a computationally demanding task and is limited to very small solutes [22]. Alternatively, implicit solvation methods are employed in which the solute is placed into a cavity of the solvent reaction field. In implicit solvent models, the solvent molecules are treated as a structureless dielectric medium with surface tension at the solute-solvent boundary. Such an approach to the simulation of solvation is called “continuum” approximation.
Techniques of Chiroptical Spectroscopy
Published in Grinberg Nelu, Rodriguez Sonia, Ewing’s Analytical Instrumentation Handbook, Fourth Edition, 2019
Nelu Grinberg, Harry G. Brittain, Sonia Rodriguez
Raman and ROA spectra of molecules reflect not only the molecular structure and conformation, but also the dynamic interaction with the solvents. In an aqueous environment, such interactions complicate spectral interpretation. Therefore, quantum mechanics calculation is often used to elucidate such interactions and simulate ROA spectra [263]. There are two types of solvation that are considered in the calculation: implicit solvation and explicit solvation. Implicit solvation is a method that represents the solvent as a continuous medium instead of individual explicit solvent molecules.
A Zn(II) luminescent complex with a Schiff base ligand: solution, computational and solid state studies
Published in Journal of Coordination Chemistry, 2018
Sebastián Martínez, Fernando Igoa, Ignacio Carrera, Gustavo Seoane, Nicolás Veiga, Andrea S. S. De Camargo, Carlos Kremer, Julia Torres
Excited state calculations using the time-dependent DFT method were carried out to model the electronic spectra of the ligand species and [Zn(HL)2] in solution. The first 20 (for the ligand species) and 50 (for the Zn(II) complex) singlet excited states were predicted using B3LYP/6-31+G(d,p) and CAM-B3LYP/LANL2DZ levels of theory, respectively. All calculations were performed under implicit solvation, treating the solvent (DMF) through an IEFPCM method, with radii and non-electrostatic terms from Truhlar and coworkers’ SMD solvation model [36]. For [Zn(HL)2], two DMF molecules were included in the calculations to model the explicit interactions with the solvent. The bandwidths of the UV–Vis bands were set considering that the peaks assume a Gaussian shape, with a half-width at half height of 0.333 eV.
Energetic competition in the complexation affinity of paracetamol with water and oxalic acid
Published in Molecular Physics, 2023
Amanda Studinger, Loredana Valenzano-Slough
Results obtained using explicit and implicit solvation are compared. Overall, this work aspires to pose a quantitative basis for the future investigation of the nucleation process of the PCA-OXA cocrystal and, by extension, of other APIs. It is expected that this work can contribute to the understanding of the energetic competition present in any aqueous environment, from the initial manufacturing processes, to applications in biological systems, and finally to distribution in the environment.