Article
Physics, Multidisciplinary
J. Jager, R. Barnett
Summary: This study discusses the interactions between impurities and a surrounding ultra-cold Bose gas, and explores the conditions for the formation of bipolaron pairs. It also points out the limitations of the standard methods based on linearizing the condensate field under certain conditions, and proposes a method to remedy these limitations by using the Born-Oppenheimer approximation.
NEW JOURNAL OF PHYSICS
(2022)
Article
Physics, Multidisciplinary
C. D. Ngoufack-Guimapi, W. A. Nganfo Yifoue, A. J. Fotue
Summary: In this article, the probability of electrons at any point in space in a parabolic potential quantum dot under external magnetic and electric fields is studied. The ground state and first excited state energies are evaluated using the Pekar-type variational method. Numerical calculations show that the application of electric and magnetic fields affects the properties of the bipolaron, with a higher probability of two electrons appearing near the center of the quantum point when both fields are present.
Article
Physics, Multidisciplinary
S. T. Sun
Summary: In this study, the spectral characteristics of bipolaron dynamics in nondegenerate polymers were investigated using the Su-Schrieffer-Heeger model. The results showed that the fundamental frequencies of bond-current density were proportional to the saturation velocities of the bipolaron. The dependence of the fundamental frequencies on electric field and temperature could be divided into two cases. Furthermore, the weight of the characteristic peak in the optic mode spectrum corresponding to breather increased rapidly and then slowly with increasing electric field, indicating the variation of the bipolaron velocity.
Article
Chemistry, Physical
Neha Luhakhra, Sanjiv Kumar Tiwari
Summary: Organic-inorganic hetero-junction based catalysts with efficient charge separation ability for superior photocatalytic activity have been developed by chemical methods. The TiO2/PPy hetero-junction composite exhibits enhanced efficiency for the degradation of the toxic organic dye methylene blue (MB) through charge transfer route. Polaron and bipolaron in PPy and TiO2/PPy composite give rise to broad curves in UV-Vis spectra. The de-localized polaron was further detected by electron spin resonance (ESR), and the effect of polaron-bipolaron on the structure of PPy and TiO2/PPy composite was explored by Raman spectroscopy. X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) investigated the oxidation state of different species and electronic structures below the Fermi level, providing molecular orbitals insight and charge transfer state across the heterojunction TiO2/PPy composite. The energy positions for TiO2 and PPy confirm the hetero-junction in the composite.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Materials Science, Multidisciplinary
Mohammed Almtiri, Timothy J. Dowell, Iwei Chu, David O. Wipf, Colleen N. Scott
Summary: Two polyaniline derivatives, P1 and P2, with outstanding electrochemical stability and high conductivity, particularly when exposed to m-cresol vapors, have been prepared by researchers. P1 exhibits highly conductive sheet-like structures in the presence of m-cresol vapor, making it suitable for applications requiring stable redox conductive polymers.
ACS APPLIED POLYMER MATERIALS
(2021)
Article
Polymer Science
Veerabhadragouda B. Patil, Mallikarjuna N. Nadagouda, Satish A. Ture, Channabasaveshwara Yelamaggad, Venkataraman Abbaraju
Summary: The study focused on detection of explosives using fluorescent polymers interaction, synthesizing modified PAnis for trace detection of EMs. Fe-PAni emerged as a potential sensor with selective and sensitive quenching effect at ppm level, confirmed by spectrochemical studies.
POLYMERS FOR ADVANCED TECHNOLOGIES
(2021)
Article
Chemistry, Physical
Neha Luhakhra, Sanjiv Kumar Tiwari
Summary: This research investigates the photocatalytic activity of pyrrole and polypyrrole (PPy) under visible light for the treatment of contaminated water with methylene blue (MB) dye. Pyrrole is inert for photocatalytic activities due to its large HOMO-LUMO gap. However, PPy is synthesized and its electronic structure changes, making it an active photo-catalyst. pPy can produce photo-excited charges on UV or visible light sources, as it has broad absorbance spectra. The interaction between PPy and MB was analyzed using various spectroscopy techniques.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Physics, Multidisciplinary
N. Il'in, E. Shpagina, O. Lychkovskiy
Summary: This paper proves that for a single-component many-body system at zero temperature, the interaction energy is less than or equal to the product of pressure and volume. With the use of assumptions and Anderson-type bound, inequalities on the chemical potential of impurities and binding energy of bound states of impurities are derived.
Article
Chemistry, Multidisciplinary
Priscila Cavassin, Isabelle Holzer, Demetra Tsokkou, Olivier Bardagot, Julien Rehault, Natalie Banerji
Summary: Conjugated polymers are increasingly used as mixed ionic-electronic conductors in various electrochemical applications, and this study investigates the impact of morphology on the electrochemical doping and conductivity of poly(3-hexylthiophene) (P3HT). It is found that bipolarons are formed preferentially in the disordered regions of the polymer, while polarons show a preference for ordered domains. The presence of bipolarons enhances the electronic conductivity in the disordered regions but hinders transport in the ordered regions. This work provides significant advances in understanding the relationship between morphology and electrochemical properties of conjugated polymers.
ADVANCED MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Xiangyun Gao, Yanhui Sun, Hui Li, Jie Dong, Zhipeng Huang, Chi Zhang
Summary: Electrochemical treatment can control the third-order nonlinear absorption of polyaniline, with the nonlinear absorption coefficient changing depending on the external voltage. The saturation absorption is attributed to Pauli blocking associated with polaron levels in the band gap.
Article
Chemistry, Physical
Km Pooja, Aysha Fatima, Arun Sharma, Km Garima, Sandhya Savita, Mukesh Kumar, Indresh Verma, Nazia Siddiqui, Saleem Javed
Summary: In this study, the drug Fomepizole was investigated experimentally and theoretically. Theoretical calculations using Density Functional Theory (DFT) and Hirshfeld surface analysis were conducted to optimize and analyze the molecular structure, vibrational modes, and chemical activity. The analysis of electronic properties, intermolecular interactions, and drug-likeness was also performed.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Materials Science, Multidisciplinary
Zhennan Lin, Jin Su, Yiqun Wang, Houzhao Wan, Guokun Ma, Yiheng Rao, Hao Wang
Summary: Based on theoretical study, we provide a strategic guide for developing high-endurance Si-doped GeTex devices. This work offers an efficient approach to developing high-performance OTS devices.
Article
Biochemistry & Molecular Biology
Daniil A. Lukyanov, Vladimir V. Sizov, Alexey I. Volkov, Evgenii V. Beletskii, Andrey N. Yankin, Elena V. Alekseeva, Oleg V. Levin
Summary: The conductivity of polymeric energy storage materials is crucial for their performance. The conductivity of polymeric NiSalen materials depends strongly on the length of the bridge between the nitrogen atoms of the ligand. Polymers with C-3 alkyl and hydroxyalkyl bridges show an electrical conductivity one order of magnitude lower than those with more common C-2 alkyl bridges.
Article
Engineering, Electrical & Electronic
Sufyan Naji, Mohammad N. N. Murshed, Mohamed E. E. El Sayed, M. A. Ahlam, Ahmed Samir
Summary: In this study, DFT calculations were conducted to investigate the electronic, optical, polaron properties of Tl2ZrCl6 material and estimate its upper light yield. The results showed that Tl2ZrCl6 has localized valence and narrow discrete conduction bands, with a heavy effective mass of electron and a light effective mass of hole. Additionally, the material exhibited high transmittance in the emission range. The polaron properties and the temperature-dependence of polaron mobility and relaxation time were also calculated, and the upper light yield was estimated.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Biochemistry & Molecular Biology
Aneta Jezierska, Jaroslaw J. Panek, Kacper Blaziak, Kamil Raczynski, Aleksander Koll
Summary: In this study, intra- and intermolecular interactions as well as proton transfer phenomena were investigated in selected N-oxide derivatives. Density Functional Theory and Time-Dependent extension were employed to simulate the structures and reactions of the compounds. The study revealed different interaction characteristics and proton transfer behaviors between the two compounds. Additionally, the effects of polar environment and solvation on interaction energies and excited states were analyzed.
Article
Chemistry, Analytical
Nesrine Harfouche, Natalia Gospodinova, Belkacem Nessark, Francois Xavier Perrin
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2017)
Article
Polymer Science
Natalia Gospodinova, Taras Skorokhoda, Volodymyr Lobaz
Article
Biochemical Research Methods
Jasmina Petrova, Gergana Gocheva, Nikoleta Ivanova, Stoyan Iliev, Boyana Atanasova, Galia Madjarova, Anela Ivanova
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2019)
Article
Chemistry, Physical
Julia Romanova, Yousif Sadik, M. R. Ranga Prabhath, J. David Carey, Peter D. Jarowski
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Gergana Gocheva, Nikolay Petkov, Andrea Garcia Luri, Stoyan Iliev, Nikoleta Ivanova, Jasmina Petrova, Yavor Mitrev, Galia Madjarova, Anela Ivanova
JOURNAL OF MOLECULAR LIQUIDS
(2019)
Review
Biochemistry & Molecular Biology
Joanna Stoycheva, Julia Romanova, Alia Tadjer
Summary: Singlet fission, a process of multiple exciton generation, has the potential to revolutionize solar cell technologies. Researchers are focusing on deciphering the mechanism and designing materials for this process.
Article
Chemistry, Physical
Ethan N. Schaber, Nikoleta Ivanova, Stoyan Iliev, Jasmina Petrova, Gergana Gocheva, Galia Madjarova, Anela Ivanova
Summary: The study highlights the binding mechanisms of folate and its derivatives to the folate receptor-alpha using molecular dynamics simulations. The results indicate selective binding of folate, 5-methyltetrahydrofolate, and raltitrexed at the receptor's active site, while other ligands exhibit lower binding affinity. The research provides valuable insights for designing folate-based systems for targeted drug delivery to cancer cells.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Multidisciplinary Sciences
Vaska Petakova, Miroslava Nedyalkova, Joanna Stoycheva, Alia Tadjer, Julia Romanova
Summary: The growing number of scientific papers on compounds with a diradical character highlights their potential for various applications, particularly in the fields of solar cells and photonics devices. Despite the benefits, the unique properties of open-shell compounds come with drawbacks such as low stability and high reactivity, making it important to investigate the correlation between diradical character and laboratory stability. Through a combined quantum-chemical study and multivariate analysis, the study shows that a compromise between diradical character and laboratory stability is feasible, and this relationship can be understood in the framework of Clar's sextet theory.
Article
Biochemistry & Molecular Biology
Ivayla Pantcheva, Radoslava Stamboliyska, Nikolay Petkov, Alia Tadjer, Svetlana Simova, Radostina Stoyanova, Rositza Kukeva, Petar Dorkov
Summary: This study investigated the complexation processes and properties of veterinary macrolide antibiotics tylosin and tilmicosin with copper ions using various physicochemical techniques. Experimental data revealed the formation of dinuclear and mono-species complexes, and the comparison between computed and measured parameters confirmed the main coordination unit involved in the complex formation.
Article
Biochemistry & Molecular Biology
Yanislav Danchovski, Hristo Rasheev, Radostina Stoyanova, Alia Tadjer
Summary: By computationally designing nickel complexes and coordination polymers, all-organic Li-ion batteries have been successfully assembled, operating at an average voltage exceeding 3.0 V and delivering a capacity of more than 300 mAh/g.
Article
Chemistry, Medicinal
Ismail Hdoufane, Imane Bjij, Mahmoud Soliman, Alia Tadjer, Didier Villemin, Jane Bogdanov, Driss Cherqaoui
Article
Chemistry, Physical
Miroslava Nedyalkova, Borjana Donkova, Julia Romanova, George Tzvetkov, Sergio Madurga, Vasil Simeonov
ADVANCES IN COLLOID AND INTERFACE SCIENCE
(2017)
Article
Chemistry, Physical
Jasmina Petrova, Anela Ivanova, Alia Tadjer
JOURNAL OF PHYSICAL CHEMISTRY A
(2017)
Article
Chemistry, Physical
Gergana Gocheva, Nikoleta Ivanova, Stoyan Iliev, Jasmina Petrova, Galia Madjarova, Anela Ivanova
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Article
Chemistry, Physical
Stoyan Iliev, Gergana Gocheva, Nikoleta Ivanova, Boyana Atanasova, Jasmina Petrova, Galia Madjarova, Anela Ivanova
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Materials Science, Multidisciplinary
Katerina Skopalova, Itana Nusa Bubanja, Dragomir Stanisavljev, Nikola Cvjeticanin, Vera Kasparkova, Eliska Dad'ova, Erika Pavlikova, Marek Koutny, Marija Gizdavic-Nikolaidis, Petr Humpolicek
Summary: This study compares the biological properties of PANI prepared by different synthesis methods and oxidizing agents, which improves its potential applications in the biomedical field.
Article
Materials Science, Multidisciplinary
Hui-Ping Li, Cai-Yan Gao, Zhi-Ping Chen, Xin-Heng Fan, Lian-Ming Yang
Summary: In this study, a novel type of D-A non-fused-ring copolymers was designed and synthesized to overcome the trade-off relationship between electrical conductivity and Seebeck coefficient in organic semiconductors. The incorporation of fluorine atoms into the polymer backbone effectively increased the ordered degree of molecular stacking and improved both the electrical conductivity and Seebeck coefficient. The bimodal orientation of polymers played a crucial role in decoupling the correlation between electrical conductivity and Seebeck coefficient.
Article
Materials Science, Multidisciplinary
Mansour A. S. Salem, Amjad Mumtaz Khan, Hatem A. M. Saleh, Khalil M. A. Qasem, Mizna Ahmed, Aadil Shafi Bhat, Abdulaziz Abdullah Qasem Ali, Younes S. A. Ghanem, Ali Alrabie, Abdel-Basit Al-Odayni, Waseem Sharaf Saeed, Basheer Al-Anesi
Summary: This research focuses on the versatile substance, polyaniline/layered double hydroxide (PANI@Nd-Co/LDH), under solvothermal conditions. A thorough analysis of its structure and morphology was conducted using various analytical methods. The findings showed that PANI@Nd-Co/LDH exhibited highly sensitive and specific fluorescence detection of Pb(II) and Al(III), outperforming other heavy metal ions. The sensor demonstrated a turn-off fluorescence response for Pb(II) ions and a turn-on fluorescence response for Al(III) ions. The minimum detectable limits (MDL) were determined to be 9.6 nM for Pb(II) and 220 nM for Al(III). PANI@Nd-Co/LDH could be easily regenerated and reused for multiple cycles. The detection mechanisms involved the inner filter effect (IFE) for Pb(II) and the chelation-enhanced fluorescence (CHEF) effect for Al(III). These results highlight the excellent potential of PANI@Nd-Co/LDH in the detection and recognition of Pb(II) and Al(III) ions.