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Chemical Applications of Excited States: Method Development and Current Progress
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Chemical Applications of Excited States: Method Development and Current Progress

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (20 December 2024) | Viewed by 7101

Special Issue Editor

Dr. Alexandra Freidzon

E-Mail Website
Guest Editor
1. Weizmann Institute of Science, Rehovot 7610001, Israel
2. Moscow Engineering Physics Institute, National Research Nuclear University,119421 Moscow, Russia
Interests: modeling of charge-transport and photophysics of organic semiconductors; theoretical chemistry and photophysics

Special Issue Information

Dear Colleagues,

Over last decades, theoretical chemistry has progressed so that accurate calculations of electronically excited states became possible. Light-induced phenomena in molecules and solids, as well as processes leading to light generation, can now be studied with confidence. This Special Issue is intended to demonstrate the progress in the computational methods for modeling electronically excited states of molecules and solids and applications of these methods to real systems. Of particular interest are examples demonstrating limitations of popular computational methods and how to overcome them. Practical applications may include (but not be limited to) systems of biological, technological, or purely fundamental interest.

The topics include (but are not limited to)

Theories and concepts for simulation of excited-state processesComputational methods for studying excited statesVerification of concepts and methodsCase studies of processes involving excited statesSoftware and databases for calculation of excited statesTutorials and educational content for theoretical chemistry of excited states.

Dr. Alexandra Freidzon
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • quantum chemistry
  • excited states
  • light absorption
  • light emission
  • fluorescence
  • phosphorescence
  • nonradiative processes
  • photophysics
  • photochemistry
  • energy transfer
  • charge transfer
  • photoinduced proton transfer
  • excited state dynamics

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Published Papers (4 papers)

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Research

22 pages, 4660 KiB  
Article
Uncertainty Quantification and Flagging of Unreliable Predictions in Predicting Mass Spectrometry-Related Properties of Small Molecules Using Machine Learning
by Dmitriy D. Matyushin, Ivan A. Burov and Anastasia Yu. Sholokhova
Int. J. Mol. Sci. 2024, 25(23), 13077; https://doi.org/10.3390/ijms252313077 - 5 Dec 2024
Viewed by 1151
Abstract
Mass spectral identification (in particular, in metabolomics) can be refined by comparing the observed and predicted properties of molecules, such as chromatographic retention. Significant advancements have been made in predicting these values using machine learning and deep learning. Usually, model predictions do not [...] Read more.
Mass spectral identification (in particular, in metabolomics) can be refined by comparing the observed and predicted properties of molecules, such as chromatographic retention. Significant advancements have been made in predicting these values using machine learning and deep learning. Usually, model predictions do not contain any indication of the possible error (uncertainty) or only one criterion is used for this purpose. The spread of predictions of several models included in the ensemble, and the molecular similarity of the considered molecule and the most “similar” molecule from the training set, are values that allow us to estimate the uncertainty. The Euclidean distance between vectors, calculated based on real-valued molecular descriptors, can be used for the assessment of molecular similarity. Another factor indicating uncertainty is the molecule’s belonging to one of the clusters (data set clustering). Together, all three factors can be used as features for the uncertainty assessment model. Classification models that predict whether a prediction belongs to the worst 15% were obtained. The area under the receiver operating curve value is in the range of 0.73–0.82 for the considered tasks: the prediction of retention indices in gas chromatography, retention times in liquid chromatography, and collision cross-sections in ion mobility spectroscopy. Full article
(This article belongs to the Special Issue Chemical Applications of Excited States: Method Development and Current Progress)
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13 pages, 4034 KiB  
Article
Intramolecular Hydrogen Bonds Assisted Construction of Planar Tricyclic Structures for Insensitive and Highly Thermostable Energetic Materials
by Yubing Liu, Jie Li, Jinxiong Cai, Xun Zhang, Lu Hu, Siping Pang and Chunlin He
Int. J. Mol. Sci. 2024, 25(7), 3910; https://doi.org/10.3390/ijms25073910 - 31 Mar 2024
Cited by 2 | Viewed by 1723
Abstract
Safety is fundamental for the practical development and application of energetic materials. Three tricyclic energetic compounds, namely, 1,3-di(1H-tetrazol-5-yl)-1H-1,2,4-triazol-5-amine (ATDT), 5′-nitro-3-(1H-tetrazol-5-yl)-2′H-[1,3′-bi(1,2,4-triazol)]-5-amine (ATNT), and 1-(3,4-dinitro-1H-pyrazol-5-yl)-3-(1H-tetrazol-5-yl)-1H-1,2,4-triazol-5-amine (ATDNP), were effectively synthesized through a simple two-step synthetic route. The introduction of intramolecular [...] Read more.
Safety is fundamental for the practical development and application of energetic materials. Three tricyclic energetic compounds, namely, 1,3-di(1H-tetrazol-5-yl)-1H-1,2,4-triazol-5-amine (ATDT), 5′-nitro-3-(1H-tetrazol-5-yl)-2′H-[1,3′-bi(1,2,4-triazol)]-5-amine (ATNT), and 1-(3,4-dinitro-1H-pyrazol-5-yl)-3-(1H-tetrazol-5-yl)-1H-1,2,4-triazol-5-amine (ATDNP), were effectively synthesized through a simple two-step synthetic route. The introduction of intramolecular hydrogen bonds resulted in excellent molecular planarity for the three new compounds. Additionally, they exhibit regular crystal packing, leading to numerous intermolecular hydrogen bonds and π–π interactions. Benefiting from planar tricyclic structural features, ATDT, ATNT, and ATDNP are insensitive (IS > 60 J, FS = 360 N) when exposed to external stimuli. Furthermore, ATNT (Td = 361.1 °C) and ATDNP (Td = 317.0 °C) exhibit high decomposition temperatures and satisfying detonation performance. The intermolecular hydrogen bonding that produced this planar tricyclic molecular structure serves as a model for the creation of innovative multiple heterocycle energetic materials with excellent stability. Full article
(This article belongs to the Special Issue Chemical Applications of Excited States: Method Development and Current Progress)
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8 pages, 7401 KiB  
Article
Large-Emitting-Area Quantum Dot Light-Emitting Diodes Fabricated by an All-Solution Process
by Ning Tu and S. W. Ricky Lee
Int. J. Mol. Sci. 2023, 24(18), 14350; https://doi.org/10.3390/ijms241814350 - 20 Sep 2023
Cited by 4 | Viewed by 2295
Abstract
Quantum dots (QDs) have attracted a lot of attention over the past decades due to their sharp emission spectrum and color, which can be tuned by changing just the particle size and chromophoric stability. All these advantages of QDs make quantum dot light-emitting [...] Read more.
Quantum dots (QDs) have attracted a lot of attention over the past decades due to their sharp emission spectrum and color, which can be tuned by changing just the particle size and chromophoric stability. All these advantages of QDs make quantum dot light-emitting diodes (QLEDs) promising candidates for display and light-source applications. This paper demonstrates a large-emitting-area QLED fabricated by a full-solution process. This QLED is composed of indium tin oxide (ITO) as the anode, poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT: PSS) as the hole injection layer (HIL), and poly(N,N′-bis-4-butylphenyl-N,N′-bisphenyl)benzidine (poly-TPD) as the hole-transport layer (HTL). The light-emitting layer (EML) is composed of green CdSe/ZnS quantum dots. By applying the ZnO nanoparticles as the electron-injection/transport layer, QLED devices are prepared under a full-solution process. The large-emitting-area QLED exhibits a low turn-on voltage of around 2~3 V, and the International Commission on Illumination (CIE) 1931 coordinate value of the emission spectrum was (0.31, 0.66). The large emitting area and the unique QLED structure of the device make it possible to apply these features to inkjet printing quantum dot light sources and quantum dot display applications. Full article
(This article belongs to the Special Issue Chemical Applications of Excited States: Method Development and Current Progress)
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12 pages, 2345 KiB  
Article
Theoretical Study of Structure and Photophysics of Homologous Series of Bis(arylydene)cycloalkanones
by Roman O. Starostin, Alexandra Ya. Freidzon and Sergey P. Gromov
Int. J. Mol. Sci. 2023, 24(17), 13362; https://doi.org/10.3390/ijms241713362 - 29 Aug 2023
Cited by 4 | Viewed by 1358
Abstract
Photophysical properties of a series of bis(arylydene)cycloalkanone dyes with various donor substituents are studied using quantum chemistry. Their capacity for luminescence and nonradiative relaxation through trans–cis isomerization is related to their structure, in particular, to the donor capacity of the substituents and the [...] Read more.
Photophysical properties of a series of bis(arylydene)cycloalkanone dyes with various donor substituents are studied using quantum chemistry. Their capacity for luminescence and nonradiative relaxation through trans–cis isomerization is related to their structure, in particular, to the donor capacity of the substituents and the degree of conjugation due to the central cycloalkanone moiety. It is shown that cyclohexanone central moiety introduces distortions and disrupts the conjugation, thus leading to a nonmonotonic change in their properties. The increasing donor capacity of the substituents causes increase in the HOMO energy (rise in the oxidation potential) and decrease in the HOMO–LUMO gap, which results in the red shift of the absorption spectra. The ability of the excited dye to relax through fluorescence or through trans–cis isomerization is governed by the height of the barrier between the Franck–Condon and S1–S0 conical intersection regions on the potential energy surface of the lowest π-π* excited state. This barrier also correlates with the donor capacity of the substituents and the degree of conjugation between the central and donor moieties. The calculated fluorescence and trans–cis isomerization rates are in good agreement with the observed fluorescence quantum yields. Full article
(This article belongs to the Special Issue Chemical Applications of Excited States: Method Development and Current Progress)
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