Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
9.0
4.9
Journals
IJMS
Special Issues
25th Anniversary of IJMS: Advances in Physical Chemistry and...
ijms-logo
Submit to IJMS Review for IJMS Propose a Special Issue

Journal Menu

► Journal Menu

Journal Browser

► Journal Browser
share announcement

25th Anniversary of IJMS: Advances in Physical Chemistry and Chemical Physics

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 (31 December 2025) | Viewed by 3831

Special Issue Editors

Prof. Dr. Mihai V. Putz

E-Mail Website
Guest Editor
Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, Chemistry Department, Faculty of Chemistry, Biology, Geography, West University of Timisoara, Str. Pestalozzi No. 16, 300115 Timisoara, Romania
Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Hyotcherl Ihee

E-Mail Website
Guest Editor
1. Department of Chemistry and KI for the BioCentury, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea
2. Center for Nanomaterials and Chemical Reactions, Institute for Basic Science (IBS), Daejeon 34141, Republic of Korea
Interests: molecular structural dynamics; protein structural dynamics; time-resolved scattering; time-resolved spectroscopy; X-ray liquidography; femtochemistry; ultrafast phenomena
Special Issues, Collections and Topics in MDPI journals
Dr. Carlos Miguel Costa

E-Mail Website
Guest Editor
1. Laboratory of Physics for Materials and Emergent Technologies (LapMET), Physics Centre of Minho and Porto Universities (CF-UM-UP), University of Minho, 4710-057 Braga, Portugal
2. Institute of Science and Innovation for Bio-Sustainability (IB-S), University of Minho, 4710-053 Braga, Portugal
Interests: micro and nano polymer composites; energy storage; lithium-ion batteries; anode and cathode materials; separator membranes; sustainable batteries; printable batteries; dielectric properties
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Celebrating the 25th anniversary of the International Journal of Molecular Sciences (IJMS), this Special Issue highlights recent advances in physical chemistry and chemical physics at the molecular level. Over the past decades, breakthroughs in quantum mechanics, time-resolved spectroscopy, single-molecule spectroscopy, computational modeling, and artificial intelligence have deepened our understanding of molecular structures, dynamics, and interactions. Key developments include ultrafast processes in excited states, reaction dynamics involving ions and radicals, photochemical transformations in molecular systems, and AI-driven predictions of reaction outcomes and molecular properties. These insights pave the way for novel theoretical frameworks and experimental techniques, such as advanced vibrational and optical spectroscopy, enhanced by machine learning algorithms, to probe molecular behaviors with unprecedented precision.

We invite original research articles and comprehensive reviews that explore molecular-scale phenomena, including reaction kinetics, electronic properties, and thermodynamic equilibria, while emphasizing interdisciplinary approaches bridging theory, experiment, and AI methodologies.

This collection aims to showcase the evolving landscape of molecular sciences, fostering innovations that align with IJMS’s legacy.

Prof. Dr. Mihai V. Putz
Prof. Dr. Hyotcherl Ihee
Dr. Carlos Miguel Costa
Guest Editors

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 250 words) can be sent to the Editorial Office for assessment.

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

  • molecular dynamics
  • quantum chemistry
  • spectroscopic techniques
  • supramolecular interactions
  • computational modeling
  • AI in chemistry

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.

Further information on MDPI's Special Issue policies can be found here.

Published Papers (5 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

21 pages, 734 KB  
Article
Hybrid Deep Learning Model for EI-MS Spectra Prediction
by Bartosz Majewski and Marta Łabuda
Int. J. Mol. Sci. 2026, 27(3), 1588; https://doi.org/10.3390/ijms27031588 - 5 Feb 2026
Abstract
Electron ionization (EI) mass spectrometry (MS) is a widely used technique for the compound identification and production of spectra. However, incomplete coverage of reference spectral libraries limits reliable analysis of newly characterized molecules. This study presents a hybrid deep learning model for predicting [...] Read more.
Electron ionization (EI) mass spectrometry (MS) is a widely used technique for the compound identification and production of spectra. However, incomplete coverage of reference spectral libraries limits reliable analysis of newly characterized molecules. This study presents a hybrid deep learning model for predicting EI-MS spectra directly from molecular structure. The approach combines a graph neural network encoder with a residual neural network decoder, followed by refinement using cross-attention, bidirectional prediction, and probabilistic, chemistry-informed masks. Trained on the NIST14 EI-MS database (≤500 Da), the model achieves strong library matching performance (Recall@10 ≈ 80.8%) and high spectral similarity. The proposed hybrid GNN (Graph Neural Network)-ResNet (Residual Neural Network) model can generate high-quality synthetic EI-MS spectra to supplement existing libraries, potentially reducing the cost and effort of experimental spectrum acquisition. The obtained results demonstrate the potential of data-driven models to augment EI-MS libraries, while highlighting remaining challenges in generalization and spectral uniqueness. Full article
(This article belongs to the Special Issue 25th Anniversary of IJMS: Advances in Physical Chemistry and Chemical Physics)
►▼ Show Figures

Graphical abstract

32 pages, 41325 KB  
Article
Photophysical Processes of Porphyrin and Corrin Complexes with Nickel and Palladium
by Maria Jaworska and Piotr Lodowski
Int. J. Mol. Sci. 2026, 27(3), 1577; https://doi.org/10.3390/ijms27031577 - 5 Feb 2026
Abstract
Nickel(II) and palladium(II) ions are capable of forming complexes with macrocyclic terapyrrole structures such as the porphyrin or corrin ring. Many different derivatives of these complexes are synthesized and studied because these compounds have potential numerous applications, including catalysis, various light-driven chemical reactions [...] Read more.
Nickel(II) and palladium(II) ions are capable of forming complexes with macrocyclic terapyrrole structures such as the porphyrin or corrin ring. Many different derivatives of these complexes are synthesized and studied because these compounds have potential numerous applications, including catalysis, various light-driven chemical reactions and processes related to intramolecular and intermolecular energy redistribution. Nickel porphyrins exhibit neither fluorescence nor phosphorescence when excited with light; however, palladium porphyrins, when excited to the singlet state, very quickly transform into the triplet state, and unlike nickel porphyrins, deactivation of the excited states occurs by phosphorescence. Palladium corrin has dual luminescent properties and exhibits both a weak fluorescence and strong phosphorescence. These photophysical differences are based on the complex energetic redistribution of singlet and triplet excited states interacting with each other in the intersystem crossing process. Based on the results of calculations at the DFT/TDDFT and CASSCF/NEVPT2 levels of theory, the structure of electronic excited states of model nickel(II) and palladium(II) complexes with corrin and porphyrin macro-rings was characterized and potential paths of photophysical processes leading to the occupancy of low-lying triplet states were described. In nickel complexes, very low-energy triplet states are the main cause of the rapid radiationless deactivation of excited states via triplet photophysical pathways. Full article
(This article belongs to the Special Issue 25th Anniversary of IJMS: Advances in Physical Chemistry and Chemical Physics)
14 pages, 1271 KB  
Article
Rhenium(I) Complexes with 2-(1,2,4-Triazol-5-yl)-β-Carboline-Based Bidentate Luminophores and Neutral Co-Ligands: Towards Tunable Phosphorescence and Efficient Singlet Dioxygen Photoproduction
by Joschua Lüke, Iván Maisuls, Alexander Hepp and Cristian A. Strassert
Int. J. Mol. Sci. 2025, 26(21), 10349; https://doi.org/10.3390/ijms262110349 - 24 Oct 2025
Viewed by 691
Abstract
A bidentate ligand concept based on β-carbolines functionalized with a 1,2,4-triazolyl-moiety was designed and realized, enabling the development of a series of neutral rhenium(I) complexes. This new class of anionic ligands, incorporating either an unsubstituted 9H-pyrido[3,4-b]indole core ( [...] Read more.
A bidentate ligand concept based on β-carbolines functionalized with a 1,2,4-triazolyl-moiety was designed and realized, enabling the development of a series of neutral rhenium(I) complexes. This new class of anionic ligands, incorporating either an unsubstituted 9H-pyrido[3,4-b]indole core (LnHo) or a 9-methyl-substitued variant (LMe-nHo), was developed towards tailored photofunctionality. Structural modification via methyl substitution at the indole moiety was found to enhance overall phosphorescence efficiency. Comparative studies of two monodentate auxiliary units revealed that 1,3,5-triaza-7-phosphaadamantane (PTA) significantly reduces the photoluminescence efficiency compared to pyridine (Py). Solvent-dependent photoluminescence studies indicated that a lowered polarity leads to an increase in photoluminescence quantum yields (ΦL). The complex Re(LMe-nHo)Py emerged as the most efficient emitter, displaying a ΦL of 44% in dichloromethane (DCM). Notably, all complexes exhibited efficient quenching of excited triplet states by diffusional collision with triplet dioxygen (3O2), yielding good singlet dioxygen (1O2) photoproduction efficiencies (ΦΔ) with a maximum of 45% observed for Re(LnHo)Py. These results highlight the suitability of these complexes for applications requiring efficient phosphorescence and oxygen photosensitization, such as bioimaging, and photodynamic therapy or photooxidation catalysis, while underscoring the central role of the tailored β-carboline-based chromoluminophores in enabling precise tuneability of photophysical properties. Full article
(This article belongs to the Special Issue 25th Anniversary of IJMS: Advances in Physical Chemistry and Chemical Physics)
►▼ Show Figures

Figure 1

29 pages, 4936 KB  
Article
Choline Acetate-, L-Carnitine- and L-Proline-Based Deep Eutectic Solvents: A Comparison of Their Physicochemical and Thermal Properties in Relation to the Nature and Molar Ratios of HBAs and HBDs
by Luca Guglielmero, Angelica Mero, Spyridon Koutsoumpos, Sotiria Kripotou, Konstantinos Moutzouris, Lorenzo Guazzelli and Andrea Mezzetta
Int. J. Mol. Sci. 2025, 26(17), 8625; https://doi.org/10.3390/ijms26178625 - 4 Sep 2025
Cited by 2 | Viewed by 1533
Abstract
The search for more sustainable alternatives to traditional organic solvents, in the frame of the green chemistry approach, is leading to an increasing interest toward the exploration of deep eutectic solvents (DESs), especially natural-based ones (NADESs). The great ferment in the use of [...] Read more.
The search for more sustainable alternatives to traditional organic solvents, in the frame of the green chemistry approach, is leading to an increasing interest toward the exploration of deep eutectic solvents (DESs), especially natural-based ones (NADESs). The great ferment in the use of DESs as innovative media for many applications and in the research of novel types of DESs is not matched by an equal rigor in their characterization and in the study of their physico-chemical characteristics. Nevertheless, it is evident how comparative studies encompassing the investigation of a wide range of properties in relationship with the DESs structures would be beneficial for a rational development of the field. In this work a panel of DESs featuring choline acetate, L-carnitine and L-proline as hydrogen bond acceptor constituents (HBAs) and ethylene glycol, glycerol and levulinic acid as hydrogen bond donor constituents (HBDs) in 1:2 and 1:3 molar ratios have been prepared and characterized. Their density, viscosity and optical properties have been thoroughly investigated at various temperatures, analyzing the influence of their composition in terms of type of HBA, type of HBD and molar ratio on their properties. All the proposed DESs have also been thermally characterized by TGA and DSC, providing a description of their thermal behavior in a wide range of temperature and determining their thermal stability and thermal degradation profile. Full article
(This article belongs to the Special Issue 25th Anniversary of IJMS: Advances in Physical Chemistry and Chemical Physics)
►▼ Show Figures

Figure 1

12 pages, 2897 KB  
Article
Dual Effects of In Situ Coal Combustion on CaO Pellets for CO2 Capture: High-Temperature Sintering and Ash Stabilization
by Yun Long, Changqing Wang, Ruichang Xu, Lei Liu, Pengxin Zeng, Zijian Zhou and Minghou Xu
Int. J. Mol. Sci. 2025, 26(17), 8535; https://doi.org/10.3390/ijms26178535 - 2 Sep 2025
Viewed by 683
Abstract
High-temperature CaO-based CO2 capture technology, energized by in situ coal combustion, exhibits substantial promise owing to its high energy efficiency, strong compatibility, and maturity. However, sorbent deactivation mechanisms under complex coal combustion conditions, particularly for industrially required pelletized sorbents, are unclear. Pelletized [...] Read more.
High-temperature CaO-based CO2 capture technology, energized by in situ coal combustion, exhibits substantial promise owing to its high energy efficiency, strong compatibility, and maturity. However, sorbent deactivation mechanisms under complex coal combustion conditions, particularly for industrially required pelletized sorbents, are unclear. Pelletized sorbents were co-fired with four representative coals (differing in Na-K, S, and Al-Si content) in this study. Key factors were decoupled, and two competing mechanisms were revealed: (1) High-temperature sintering deactivation: Single co-firing triggers localized overheating (>900 °C), causing severe sintering and pore collapse. This reduces the specific surface area by 29% and pore volume by 50%, occludes meso-/macropores, and leads to a significant drop in initial CO2 capture capacity to 0.266–0.297 g/g. Coal types and minor residual surface impurities (<1.7%) are secondary factors. (2) Si-Al ash stabilization: During repeated co-firing (1–9 cycles), Si-Al ash components enrich on sorbents (0.1–7.6%), forming a thermally protective layer. After 20 adsorption–desorption cycles, the CO2 capture capacity loss drops from 17.6% to 3.9%, improving cycle stability. These findings clarify these dual mechanisms, providing a theoretical basis for system optimization and highlighting precise control of the combustion temperature field as critical for industrial deployment. Full article
(This article belongs to the Special Issue 25th Anniversary of IJMS: Advances in Physical Chemistry and Chemical Physics)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-5
Back to TopTop