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Polarizable continuum model

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Abstract The polarizable continuum model (PCM) is a computational method originally formulated 30 years ago but still today it represents one of the most successful examples among continuum solvation models. Such a success is mainly because of the continuous improvements, both in terms of computational efficiency and generality, made by all the people involved in the PCM project. The result of these efforts is that nowadays, PCM, with all its different variants, is the default choice in many computational codes to couple a quantum–mechanical (QM) description of a molecular system with a continuum description of the environment. In this review, a brief presentation of the main methodological and computational aspects of the method will be given together with an analysis of strengths and critical issues of its coupling with different QM methods. Finally, some examples of applications will be presented and discussed to show the potentialities of PCM in describing the effects of environments of increasing complexity. © 2012 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

Examples of different cavities and corresponding surface meshes.

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ZINDO/PCM relative brightness for naphthalenemonoimide positioned within a four silver nanoparticle square array in gas phase and in a DMF solution. Two different square arrays have been investigated characterized by interparticle distance of 35 and 5 nm, respectively.

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Emission wavelength profiles for the probe H bonded to two water molecules in a DPPC bilayer as obtained through TDCAMB3LYP/6‐311+G(d,p)/PCM calculations. The position (Z coordinate) refers to the center of the naphthalene group. Two different orientations have been investigated. The horizontal dotted line indicates the experimental wavelength. The blue segment indicates the region of preferred location for PRODAN and LAURDAN as obtained using an MFT approach. The coordinate Z = 0 refers to the center of the apolar part of the bilayer.

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Emission wavelength profiles for the probe in a DPPC bilayer as obtained through TDCAMB3LYP/6‐311+G(d,p)/PCM calculations. The position (Z coordinate) refers to the center of the naphthalene group. Four different orientations have been investigated. The horizontal dotted line indicates the experimental wavelength. The blue segment indicates the region of preferred location for PRODAN and LAURDAN as obtained using an MFT approach. The coordinate Z = 0 refers to the center of the apolar part of the bilayer.

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TDCAMB3LYP/6‐311+G(d,p)/PCM results of shifts (in eV) of the emission energies of AP, PRODAN, and FR0 moving from a polar (acetonitrile for AP and dimethylsulfoxide for PRODAN and FR0) to a protic polar (water for AP and PRODAN, methanol for FR0) solvent. Experimental results are from Ref 65 for AP and Ref 66 for PRODAN and FR0.

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TDCAMB3LYP/6‐311+G(d,p)/PCM results of shifts in the absorption and emission energies (eV) of AP, PRODAN, and FR0 moving from an apolar (cyclohexane for AP, dioxane for PRODAN and FR0) to a polar (acetonitrile for AP, dimethylsulfoxide for PRODAN and FR0) solvent. Experimental results are from Ref 65 for AP and Ref 66 for PRODAN and FR0.

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