Molecular spectroscopy of aqueous solutions: a theoretical perspective

Giovannini, Tommaso; Egidi, Franco; Cappelli, Chiara

doi:10.1039/c9cs00464e

Cited by 77 publications

(158 citation statements)

References 48 publications

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“…This yields a total of 48 structures to optimise and compute properties for. For the PISALR-clusters, we use Grimme's 3-body dispersion correction as per the normal clusters, using the density functional and basis set as per (1).…”

Section: Explicit Solvationmentioning

confidence: 99%

“…Methods can primarily be divided into two categories, implicit or explicit, and can vary considerably in terms of computational costs. [1][2][3] The nature of the chemical environment around a quantum system of interest can affect its energy, dynamics, and electronic structure. However, the most common methods can scale severely with increasing system size, making model choice difficult.…”

Section: Introductionmentioning

confidence: 99%

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The quantum chemical solvation of indole: accounting for strong solute–solvent interactions using implicit/explicit models

Manian

Shaw

Lyskov

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Explicit Solvationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The quantum chemical solvation of indole: accounting for strong solute–solvent interactions using implicit/explicit models

Manian

Shaw

Lyskov

et al. 2022

Phys. Chem. Chem. Phys.

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“…This latter modeling of the solvation phenomenon has been amply and successfully exploited by some of us within the framework of QM/MM approaches. 20 , 30 , 76 − 78 …”

Section: Numerical Applicationsmentioning

confidence: 99%

Multilevel Density Functional Theory

Marrazzini

Giovannini

Scavino

et al. 2021

J. Chem. Theory Comput.

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Following recent developments in multilevel embedding methods, we introduce a novel density matrix-based multilevel approach within the framework of density functional theory (DFT). In this multilevel DFT, the system is partitioned in an active and an inactive fragment, and all interactions are retained between the two parts. The decomposition of the total system is performed upon the density matrix. The orthogonality between the two parts is maintained by solving the Kohn–Sham equations in the MO basis for the active part only, while keeping the inactive density matrix frozen. This results in the reduction of computational cost. We outline the theory and implementation and discuss the differences and similarities with state-of-the-art DFT embedding methods. We present applications to aqueous solutions of methyloxirane and glycidol.

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“…41,42 As previously reported, such QM/FQ model is able to reliably simulate solvent effects on chiroptical properties. 43,44 The QM/FQ ECD spectra were simulated to assign the absolute configurations of the E-2 and Z-2 enantiomers based on experimental spectra of Fig. 4B and 4D, respectively.…”

mentioning

confidence: 99%

On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor

Paolino

Giovannini

Manathunga

et al. 2021

J. Phys. Chem. Lett.

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The experimental investigation of the unidirectional motion characterizing the photoisomerization of single-molecule rotary motors, requires accessible lab prototypes featuring an ECD signal sensitive to the geometrical and electronic changes occurring during an ultrafast reactive process. Here we report a combined experimental/computational study of a candidate obtained via the asymmetrization of a light-driven biomimetic molecular switch. We show that the achieved motor has an ECD band remarkably sensitive to the isomerization motion and it is therefore suitable for time-resolved ECD studies. However, we also find that, unexpectedly, the synthesized motor isomerizes on a time-scale longer than the sub-picosecond time measured for the achiral parent. A result that points to alternative candidates conserving a high reaction speed.

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Molecular spectroscopy of aqueous solutions: a theoretical perspective

Abstract: We review a mixed quantum-classical theoretical model and computational technique designed to accurately reproduce spectral signals of aqueous systems and provide a rationalization for the underlying physics.

Cited by 77 publications

References 48 publications

The quantum chemical solvation of indole: accounting for strong solute–solvent interactions using implicit/explicit models

The quantum chemical solvation of indole: accounting for strong solute–solvent interactions using implicit/explicit models

Multilevel Density Functional Theory

On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor

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