: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

The timescale identification decoupling complicated kinetic processes in lithium batteries

Application of electrochemical impedance spectroscopy to commercial Li-ion cells: a review

Subsystem density-functional theory (subsystem DFT) has developed into a powerful alternative to Kohn–Sham DFT for quantum chemical calculations of complex systems. It exploits the idea of representing the total electron density as a sum of subsystem densities. The optimum total density is found by minimizing the total energy with respect to each of the subsystem densities, which breaks down the electronic-structure problem into effective subsystem problems. This enables calculations on large molecular aggregates and even (bio-)polymers without system-specific parameterizations. We provide a concise review of the underlying theory, typical approximations, and embedding approaches related to subsystem DFT such as frozen-density embedding (FDE). Moreover, we discuss extensions and applications of subsystem DFT and FDE to molecular property calculations, excited states, and wave function in DFT embedding methods. Furthermore, we outline recent developments for reconstruction techniques of embedding potentials arising in subsystem DFT, and for using subsystem DFT to incorporate constraints into DFT calculations.



For further resources related to this article, please visit the WIREs website.

Subsystem density-functional theory

The design of optimal light-harvesting (supra)molecular systems and materials is one of the most challenging frontiers of science. Theoretical methods and computational models play a fundamental role in this difficult task, as they allow the establishment of structural blueprints inspired by natural photosynthetic organisms that can be applied to the design of novel artificial light-harvesting devices. Among theoretical strategies, the application of quantum chemical tools represents an important reality that has already reached an evident degree of maturity, although it still has to show its real potentials. This Review presents an overview of the state of the art of this strategy, showing the actual fields of applicability but also indicating its current limitations, which need to be solved in future developments.

/pdf/quantum-chemical-studies-of-light-harvesting-34e9sqr2sr.pdf

Quantum Chemical Studies of Light Harvesting

https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/celc.202000787

Direct Access to the Optimal Regularization Parameter in Distribution of Relaxation Times Analysis

On the Interpretation of Impedance Spectra of Large-Format Lithium-Ion Batteries and Its Application in Aging Studies

https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/celc.201901863

Finding the Optimal Regularization Parameter in Distribution of Relaxation Times Analysis

The ageing of large scale lithium-ion batteries due to prolonged cycling was investigated by means of electrochemical impedance spectroscopy (EIS). The resulting spectra were analyzed by using the method of the distribution of relaxation times (DRT). Thereby the number of distinguishable polarization processes that contribute to the overall cell electrochemistry was determined. The physical meaning of these polarization processes was clarified by the assessment of their temperature dependences as well as by comparative measurements in three-electrode setup cells. In this way electrode resolved interpretation of impedance spectra of large scale lithium-ion cells without any kind of reference electrode was achieved. Based on this electrode resolution the origin of the cell degradation due to cycling could be elucidated.

Electrode‐Resolved Monitoring of the Ageing of Large‐Scale Lithium‐Ion Cells by using Electrochemical Impedance Spectroscopy

Bidirectional electroactive microbial biofilms and the role of biogenic sulfur in charge storage and release

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