Article
Chemistry, Multidisciplinary
Ryota Matsuoka, Shojiro Kimura, Tomoaki Miura, Tadaaki Ikoma, Tetsuro Kusamoto
Summary: Luminescent radicals are a new class of materials with unique photofunctions due to their open-shell electronic structure. Of particular interest are photofunctions where the radical's spin and luminescence are correlated, such as magnetoluminescence (ML), which can be useful in spin photonics. This study demonstrates that a covalently linked luminescent radical dimer can exhibit ML as a single-molecular property, providing insights into the requirements and mechanisms of ML in radicals and aiding the design of ML-active radicals through synthetic chemistry.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Zhu Wu, Fabian Dinkelbach, Florian Kerner, Alexandra Friedrich, Lei Ji, Vladimir Stepanenko, Frank Wuerthner, Christel M. Marian, Todd B. Marder
Summary: Designing highly efficient purely organic phosphors at room temperature is challenging due to fast non-radiative processes and slow intersystem crossing rates. This study successfully synthesized an isomer with dual phosphorescence and identified its emitting mechanism through theoretical calculations and crystal structure analysis.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Marc Alias-Rodriguez, Coen de Graaf, Miquel Huix-Rotllant
Summary: Research shows that xanthone undergoes rapid transitions in a very short period of time, with a sequential mechanism of internal conversion and intersystem crossing processes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Jishnudas Chakkamalayath, Prashant V. Kamat
Summary: This study elucidates the excited-state interactions between a rubrene dye and a perylene derivative (DBP), commonly used in upconversion molecular assemblies, through steady-state and time-resolved emission experiments. It confirms singlet-energy transfer with a high efficiency of up to 94% in rubrene-DBP films. The rate constant of energy transfer determined from emission lifetime measurements is 1.4 x 10(9) s(-1). The factors controlling singlet energy transfer and its role in designing light energy harvesting assemblies are discussed.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Junru Chen, Xiaojie Chen, Lei Cao, Huangjun Deng, Zhenguo Chi, Bin Liu
Summary: In this study, an efficient ultralong organic phosphorescent molecule with the longest lifetime and brightest ultralong organic phosphorescence (UOP) was synthesized through structural modification and intramolecular halogen bond. The research reveals that the generation and accumulation of triplet excitons play a crucial role in achieving efficient UOP materials.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Shuzo Hirata, Takuya Kamatsuki
Summary: A decrease in room-temperature phosphorescence with increasing temperature is explained by increased nonradiative transition caused by molecular vibrations. This study reports that molecular vibrations and distortions contribute positively to phosphorescence characteristics of vanillic acid dispersed in amorphous polymers. The comparison between measured and calculated data suggests that intermolecular processes between vanillic acid and polymers are related to a large decrease in phosphorescence. Vibrational distortions induce mixing between excited and ground states, enhancing the phosphorescence rate compared to the nonradiative transition rate.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Inorganic & Nuclear
Hui Liu, Kun Zhang, Peng-Fu Gao, Jia-Hua Luo, Yu-Ying Jiang, Meng-Shu Zhou, Ting Li, Xue-Li Zhu, Hong-Ru Fu
Summary: Two Cd-based supramolecular coordination polymers with multiple luminescence emissions, including fluorescence and time- and temperature-dependent ultralong phosphorescence, have been successfully synthesized. One of the compounds exhibits a long-lived afterglow under ambient conditions, while the other shows nearly pure white-light emission. This is the first example of a luminescent coordination polymer with single-phase white-light emission and color-evolution RTP.
INORGANIC CHEMISTRY
(2022)
Article
Physics, Multidisciplinary
Yeseul Kim, Byung Mook Weon
Summary: Article view statistics provide a measure to quantify the scientific and public impact of online published articles. The decay dynamics proposed in the stretched exponential model can well describe the long-tailed popularity dynamics of online articles, offering valuable insights into how popularity diminishes with time in the online community.
FRONTIERS IN PHYSICS
(2021)
Article
Chemistry, Physical
Songsong Liu, Yang Gao, Kai Zhang, Shulei Liu, Hao Lan, Lili Lin, Chuan-Kui Wang, Jianzhong Fan, Yuzhi Song
Summary: In this study, the internal mechanism of halogen bonding enhancing the quantum efficiency of ultralong organic phosphorescence (UOP) is studied. The results show that the high phosphorescence quantum efficiency benefits from the fast intersystem crossing (ISC) process and the slow non-radiative decay process, and halogen bonding plays a key role in accelerating the ISC rate and reducing the non-radiative energy consumption. An efficient UOP molecule with fast ISC and slow non-radiative decay rates is proposed through wise molecular design.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Marsel Z. Shafikov, Ross Martinscroft, Craig Hodgson, Anna Hayer, Armin Auch, Valery N. Kozhevnikov
Summary: This study reports the design, synthesis and luminescent properties of a dinuclear Ir(III) complex, which showed superior photophysical properties compared to its mononuclear analogues. The complex exhibited highly efficient red emission and a faster radiative rate. Temperature-dependent studies revealed behaviors reminiscent of thermally activated delayed fluorescence (TADF) in both the dinuclear and mononuclear complexes.
INORGANIC CHEMISTRY
(2021)
Article
Optics
Tao Cai, Binqi Chen, Jeongmin Han, Mirae Kim, Eunseop Yeom, Kyung Chun Kim
Summary: This study investigates the effect of excitation duration on the decay of phosphorescence. It is found that the decay time shows an exponential change and saturation phenomenon with the increase of excitation duration. Three possible reasons are proposed and discussed. The results contribute to a better understanding of how excitation duration affects the decay process of phosphorescence.
JOURNAL OF LUMINESCENCE
(2022)
Article
Engineering, Electrical & Electronic
Hosam M. Gomaa, H. A. Saudi, I. S. Yahia, H. Y. Zahran
Summary: Sodium borate glass doped with cerium oxide improves its properties. Increasing the content of CeO2 in the glass results in improved stability, dielectric constant, and optical transparency. The glass containing 10 wt% CeO2 shows the best performance in photon shielding, and cerium-rich glass exhibits the highest resistance to gamma rays and fast neutrons.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Optics
Jose Chavez, Joseph Kimball, Luca Ceresa, Emma Kitchner, Tanya Shtoyko, Rafal Fudala, Julian Borejdo, Zygmunt Gryczynski, Ignacy Gryczynski
Summary: The study revealed that the fluorescence intensity of 5-BrI in PVA film is low, while its phosphorescence shows similarities to indole in PVA, but with some differences. By comparing various spectra and quantum yields, we were able to determine the rate constants for the excited state deactivation process of 5-BrI in PVA film.
JOURNAL OF LUMINESCENCE
(2021)
Article
Materials Science, Multidisciplinary
Seja A. Elgadi, Don M. Mayder, Ryoga Hojo, Zachary M. Hudson
Summary: Structural constraint is an emerging strategy for improving the properties of luminescent materials, and in this report, planarized donor sulfidotetramethyazatriangulene (SMAT) is utilized to achieve emitters displaying thermally activated delayed fluorescence (TADF) for the first time. The enhanced rigidity of SMAT contributes to improved color purity and photoluminescence quantum yield, and SMAT-based emitters also offer a tenfold enhancement in two-photon absorption cross-section compared to analogous materials. This work demonstrates that SMAT and its S-oxides can be used to design high-performance luminescent materials with emergent properties.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Tsutomu Ishi-i, Rihoko Kichise, In Seob Park, Takuma Yasuda, Taisuke Matsumoto
Summary: Room temperature red phosphorescence in organic dyes is achieved through aggregation-induced intersystem crossing and heavy-atom effect, resulting in the stabilization of excited triplet state and acceleration of phosphorescence radiation.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Applied
Faiza Baraket, Bruno Pedras, Erica Torres, Maria Joao Brites, Mohamed Dammak, Mario N. Berberan-Santos
Article
Materials Science, Biomaterials
Carina I. C. Crucho, Joao Avo, Roberto Nobuyasu, Sandra N. Pinto, Fabio Fernandes, Joao C. Lima, Mario N. Berberan-Santos, Fernando B. Dias
MATERIALS SCIENCE AND ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS
(2020)
Article
Biochemistry & Molecular Biology
Alexandre S. Miranda, Paula M. Marcos, Jose R. Ascenso, M. Paula Robalo, Vasco D. B. Bonifacio, Mario N. Berberan-Santos, Neal Hickey, Silvano Geremia
Summary: Direct O-alkylation of p-tert-butyldihomooxacalix[4]arene with N-(bromopropyl)- or N-(bromoethyl)phthalimides using conventional heating, microwave irradiation, and ball milling methods yielded a total of eight compounds, with mono- and mainly distal di-substituted derivatives in cone conformation. Microwave-assisted alkylations significantly reduced reaction times and increased yields of 1,3-di-substituted phthalimides, while ball milling was not effective for this reaction.
Article
Materials Science, Multidisciplinary
Marcos F. R. A. Schimidt, Helena C. Junqueira, Bruno Pedras, Mario N. Berberan-Santos, Eduardo R. Triboni, Fabio H. Florenzano
Summary: The photoluminescence of powders consisting of ANDI and PS as well as copolymers was investigated, revealing that copolymers exhibit emission from the electron donor-acceptor interaction, while ground powders display excimer-like emission. XRD analysis showed dismantling of ANDI crystals inside the PS matrix. This method can be useful in generating charge-transfer devices.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2021)
Article
Chemistry, Physical
Sofia Cardoso, Mario N. Berberan-Santos
Summary: The reversible electronic energy transfer (homo-FRET) in cyclic multichromophoric systems was studied for sets of identical fluorophores arranged in regular polygons, with a general analytic expression obtained for the anisotropy decay of any order regular polygon. A graphical method based on the Frost circle was presented to connect the decay form and polygon geometry. The relaxation of assumptions on isotropic interaction and nearest-neighbor FRET were discussed and analyzed in detail for the heptagon.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Biochemistry & Molecular Biology
Alexandre S. Miranda, Paula M. Marcos, Jose R. Ascenso, Mario N. Berberan-Santos, Filipe Menezes
Summary: Fluorescent receptors based on (thio)ureido-functionalized hexahomotrioxacalix[3]arenes were synthesized and used for studying the binding of biologically and environmentally relevant anions. The pyrenyl receptor exhibited both monomer and excimer fluorescence. Computational studies showed that association constants increase with the basicity of the anions.
Article
Nanoscience & Nanotechnology
Marta Lima, Joao Avo, Mario N. M. S. Berberan-Santos, Carina I. C. Crucho
Summary: The silica coating of nanoparticles and complex bioentities has attracted scientific interest. This study reports a simple approach for coating polystyrene nanoparticles with a pH-responsive silica framework. The pH-sensitive silica coatings show potential for drug delivery, sensing, and protective coating applications.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Analytical
Diogo A. Sousa, Mario N. Berberan-Santos, Jose V. Prata
Summary: Azo dyes are widely used in our daily life and in various industries. The uncontrolled release of these dyes into the environment has become a concern, making their detection in water systems a priority. In this study, carbon dots synthesized from wet pomace were used as probes for the sensitive and selective detection of anionic and neutral azo dyes. The detection capability of these probes for azo dyes in aqueous solutions was demonstrated, and a mechanism for the observed fluorescence quenching was proposed.
Article
Biochemistry & Molecular Biology
Alexandre S. Miranda, Paula M. Marcos, Jose R. Ascenso, Mario N. Berberan-Santos, Peter J. Cragg, Rachel Schurhammer, Christophe Gourlaouen
Summary: The binding behavior of ureido-hexahomotrioxacalix[3]arene derivatives with naphthyl and pyrenyl fluorogenic units towards selected nitroaromatic compounds was evaluated. The lack of interaction between the calixarenes and the nitroaromatic compounds was confirmed by various spectroscopic techniques and computational methods. The observed fluorescence quenching was attributed to the inner filter effect.
Article
Biochemistry & Molecular Biology
Diogo A. Sousa, Luis F. Ferreira, Alexander A. Fedorov, Ana M. B. do Rego, Ana M. Ferraria, Adriana B. Cruz, Mario N. Berberan-Santos, Jose Prata
Summary: Carbon nanomaterials with significant luminescence were successfully synthesized from waste biomass generated in the industrial olive oil production. These carbon nanomaterials exhibit high fluorescence quantum yields and low cytotoxicity, making them promising for applications in biological imaging and biosensing.
Article
Biotechnology & Applied Microbiology
Pedro M. Neto, Diogo E. S. Nogueira, Yas Hashimura, Sunghoon Jung, Bruno Pedras, Mario N. Berberan-Santos, Tiago Palmeira, Brian Lee, Joaquim M. S. Cabral, Vitor Geraldes, Carlos A. Rodrigues
Summary: In this study, oxygen transport and hydrodynamic flow in the PBS Vertical-Wheel MINI 0.1 bioreactor were characterized using experimental data and computational fluid dynamics simulations. The results provide new insights into oxygen mass transfer and hydrodynamics, and offer a computational model for further studies.
BIOENGINEERING-BASEL
(2022)
Meeting Abstract
Biophysics
Clara Diaz-Garcia, Lourdes Renart, Marcela Giudici, Jose A. Poveda, Aleksander Fedorov, Jose M. Gonzalez-Ros, Mario N. Berberan-Santos, Manuel Prieto, Ana Coutinho
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS
(2021)
Meeting Abstract
Biophysics
Clara Diaz-Garcia, Maria Lourdes Renart, Ana Marcela Giudici, Jose Antonio Poveda, Aleksander Fedorov, Jose M. Gonzalez-Rosa, Mario Nuno Berberan-Santos, Manuel Prieto, Ana Coutinho
BIOPHYSICAL JOURNAL
(2021)
Meeting Abstract
Biophysics
Clara Diaz-Garcia, Maria Lourdes Renart, A. Marcela Giudici, Jose Antonio Poveda, Jose Manuel Gonzalez-Ros, Mario Nuno Berberan-Santos, Ana Coutinho, Manuel Prieto
BIOPHYSICAL JOURNAL
(2020)
Article
Chemistry, Physical
Jameel Ahmed Bhutto, Zhonglin He, Jawayria Najeeb, Sumaira Naeem, Eman A. Mahmoud, Hosam O. Elansary
Summary: Designing novel drugs using data-driven and virtual screening approaches, such as machine learning and data mining, is a popular research topic in the pharmaceutical industry. In this study, ML models were trained using data collected from academic research articles, and molecular descriptors were utilized. The best ML models were selected and optimized to identify potential compounds for aromatase inhibitors. These models accurately predicted the inhibition values of compounds in a database, and new compounds were designed based on the predictions. Overall, this study demonstrates the potential significance of data-driven and virtual screening approaches in pharmaceutical research.
Article
Chemistry, Physical
Raphael M. Tromer, Isaac M. Felix, Levi C. Felix, Leonardo D. Machado, Cristiano F. Woellner, Douglas S. Galvao
Summary: This study investigates the adsorption mechanisms of hydrogen atoms and molecules on 2D metallic porphyrins using DFT simulations. The results show that hydrogen atoms are chemisorbed while hydrogen molecules are physisorbed. Vanadium and chromium embedded porphyrins exhibit the highest maximum adsorption energies for hydrogen atoms, while scandium embedded porphyrins exhibit the highest maximum adsorption energy for hydrogen molecules. Furthermore, charge transfer is minimal for physisorption and significant for chemisorption. Uniaxial strain has minimal effects on the adsorption properties of 2D metallic porphyrins.
Article
Chemistry, Physical
Ankur Kanti Guha
Summary: This study examines the genuineness of a proposed quadruple bond in AeF(-) (Ae = Be-Ba) using electron localization function (ELF). The ELF analysis reveals the presence of a disynaptic Ae-F basin with electron integration much lower than expected for a quadruple bond. These bonds are classified as Charge-Shift bonds due to the excess kinetic energy in the bonding basins.
Article
Chemistry, Physical
X. F. Yang, Y. J. Dong, H. L. Yu, X. X. Tao, Y. S. Liu
Summary: This study investigates the spin-polarized transport properties of an iron-complex molecule sandwiched between two ferromagnetic zigzag-edged graphene nanoribbon electrodes. The results show the presence of single-spin switching effect, perfect spin filtering effect, and negative differential electrical and thermoelectric resistance in the molecular device. These findings suggest the potential applications of iron-complex molecular devices in the next-generation spin electric and thermoelectric devices.
Article
Chemistry, Physical
Zhengwei Yan, Tianchu Zhao, Qinghua Ren
Summary: In this study, the chemically accurate hybrid MP2:(PBE + D2) + Delta CCSD(T) method was used to investigate the transition states of alkenes reacting with the Al(2)O(7) Bronsted acid site in H-ferrierite (H-FER). The results showed that the MP2 + Delta CC intrinsic energy barriers were higher than the corresponding PBE + D2 intrinsic energy barriers, and the relative energies of the transition states decreased with the increase of the carbon number. For the reactant of propene, the conversion into 2-propoxide had a lower energy barrier compared to the conversion into 1-propoxide.
Article
Chemistry, Physical
Yutong Yao, Qihang Liang, Fawei Zheng, Menglei Li
Summary: In this study, first-principle calculations were used to investigate the structural, electronic, and superconducting properties of hydrogen-rich plutonium polyhydrides under high pressures. The results showed that these systems exhibited metallic behavior, with a low superconducting transition temperature. Additionally, it was found that the f electrons in plutonium had a detrimental effect on the superconductivity in these polyhydrides.
Article
Chemistry, Physical
Ryan Lambert, Arthur C. Reber, Turbasu Sengupta, Shiv N. Khanna
Summary: This study demonstrates how the placement of terminal ligands and the deposition of alkali atoms control the band gap energy and placement of band edges in phosphorene nanoribbons. The work function is significantly affected by the induced dipole of the terminal groups, and the band gap can be manipulated by adding alkali atoms on the surface.
Article
Chemistry, Physical
Daiya Nagai, Akimasa Fujihara
Summary: The effects of intermolecular interactions on the reactivity of hydrogen-bonded clusters of adenosine and tryptophan in the gas phase were investigated using water adsorption and ultraviolet photoexcitation. The results showed that water adsorption weakened the intermolecular interactions between adenosine and tryptophan in the clusters and inhibited the photoinduced glycosidic bond cleavage of adenosine.
Article
Chemistry, Physical
Xiaoping Han, Maamar Benkraouda, Zhiyuan Wang, Zongsheng Zhang, Noureddine Amrane
Summary: This study investigates the effects of Fe substitution and its complex with Sb vacancy on the magnetic properties and optoelectronic functionalities of antimonene. It is found that Fe substitution induces magnetism and promotes optical absorption, while further incorporation of VSb stabilizes Fe dopant and enhances both magnetism and photoabsorption. This work has implications in developing spintronic and optoelectronic applications.
Article
Chemistry, Physical
Yifei Zhang, Xi Wang, Na Liu, Faming Lu
Summary: Understanding the ultrafast electron transfer (ET) processes involving various vibronic excitation in biological systems is challenging. This study investigated the excitation dependence of the photo-induced ET dynamics by selecting mutants in flavodoxin with different ET lifetimes. The results showed that increasing excitation energies resulted in higher vibrational excitation in products for the ultrafast ET processes, but no dependence was found for slower ET due to complete vibrational relaxation.
Article
Chemistry, Physical
Xiang Ge, Jigang Zhao, Xiangqian Yuan, Haitao Shen, Shiyong Wu
Summary: This study investigated the catalytic splitting of 1,1,2-TCE and found that CsCl showed the best catalytic effect. Characterization results of CO2-TPD and NH3-TPD suggested that alkaline sites were beneficial for the selective generation of VDC.
Article
Chemistry, Physical
Theerapol Thurakitseree, Arunothai Rattanachata, Hideki Nakajima, Somruthai Phothiphiphit, Surasak Kuimalee, Pimpun Suknet
Summary: Thin film nitrogen-doped SWCNTs were synthesized using floating-catalyst chemical vapor deposition. The incorporation of low levels of nitrogen into the carbon network resulted in predominance of substitutional and pyridinic nitrogens, changing the electronic structure of the SWCNT film to n-type doping. X-ray absorption spectroscopy revealed the localized structures of carbon and nitrogen bonding environments. The formation of a p-n junction was observed from the I-V characteristic of the N-doped SWCNT heterojunction diode, indicating n-type behavior.
Article
Chemistry, Physical
Chaithanya Kondur, Kelly A. Stephani
Summary: This study investigates the complex dynamics involved in the recombination of atomic nitrogen to form molecular nitrogen and explores the impact of a third body on the recombination dynamics. The results show that the recombination probability is highest for collisions with low translational energies and low time lags. Additionally, a novel rate coefficient expression is developed to evaluate low temperature recombination rate coefficients at a lower computational cost.
Article
Chemistry, Physical
Bingyao Wang, Zhongneng Zhou, Qin Zhang, Bo Dong, Xiu-Wen Kang, Bei Ding
Summary: In this study, two well-separated excited-state vibrational bands were observed in ethanol for indole derivatives with CN substituted on the six-membered rings (4-7CNIs) using UV/Vis pumped IR detection. A population redistribution process between the L-1(a) and L-1(b) states was observed in 4-7CNIs with a time constant of about 20 ps, driven by excitation-induced solvation relaxation. Only a single peak corresponding to the L-1(b) state was detected in 3CNI where the CN is attached on the five-membered ring.
Article
Chemistry, Physical
Ruoqi Zhang, Delu Gao, Yixuan Li, Dunyou Wang
Summary: The adsorption of CO on transition metal clusters supported by divacancy graphene has been studied, revealing that the supported clusters exhibit stronger adsorption capacity for CO due to the orbital coupling and induced electrostatic interaction.
