Article
Chemistry, Physical
Nikita Shalin, Yulia A. Phrolycheva, Olga D. Fominykh, Marina Yu Balakina
Summary: The study estimated the solvent effect on AAB-TCP using different models and found that the solvent effect almost quadrupled the static first hyperpolarizability. By considering the direct interaction within the supermolecule model and estimations at the semicontinuum level, further increases in the first hyperpolarizability were observed, demonstrating the role of solute-solvent hydrogen bonding.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Cheng Cai, Weiqiang Tang, Chongzhi Qiao, Bo Bao, Peng Xie, Shuangliang Zhao, Honglai Liu
Summary: This article investigates the solvent effects on nucleophilic addition reactions in aqueous solution using the proposed multiscale reaction density functional theory (RxDFT) method. The results provide a better understanding of the mechanism and the solvent effect on chemical reactions, especially those occurring at solid-liquid interfaces.
GREEN ENERGY & ENVIRONMENT
(2022)
Article
Biochemistry & Molecular Biology
Tomas Hrivnak, Miroslav Medved, Wojciech Bartkowiak, Robert Zalesny
Summary: Contemporary design of organic non-linear optical materials relies on computational approaches to understand the relationships between molecular and electronic structure and properties. Researchers used density functional theory methods and an implicit solvent model to study the solvent effects on the non-linear optical properties of a series of compounds. The study found that solvent significantly affects the magnitudes of electronic and vibrational contributions, and that electrical and mechanical anharmonic contributions cancel each other out to a large extent.
Article
Engineering, Electrical & Electronic
Shradha Lakhera, Meenakshi Rana, Kamal Devlal
Summary: The paper reports the enhanced nonlinear optical (NLO) activity of 2-nitrotoluene (2NT) after substituting halogens (F, Cl, Br, and I) at the para position of the benzene ring. Computational details using density functional theory and contour plots establish the engagement of electrophilic and nucleophilic regions in molecules. Mulliken charge analysis and frontier molecular orbital parameters verify the high reactivity of 2NT molecule after substitution. Time-dependent density functional theory is used to analyze electronic properties through absorption and emission spectra calculations. Raman intensity modes and absorbance intensity curves highlight the highest reactivity in iodine-substituted 2NT (2NT-I). 2NT-I also exhibits the lowest band gap and highest polarizability parameters among the molecules, correlating well with the charge and spectral findings.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Chemistry, Physical
YaMing Li, Min Lin, Mi Tian, Guodong Ye, Xiaotian Zhao
Summary: This study investigated the properties and extraction efficiency of andrographolide in different solvents using computational methods. The results indicated that alcohol solvents may be a good choice for extracting andrographolide.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Naveen Kosar, Laraib Zari, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood
Summary: In this study, a new type of electrides is proposed and their geometric, electronic, and nonlinear optical properties are evaluated. The results show excellent nonlinear optical response and thermodynamic stability of these compounds, indicating their potential as high-quality NLO materials.
SURFACES AND INTERFACES
(2022)
Article
Environmental Sciences
Malika Baaddi, Rachid Chami, Oumaima Baalla, Soukaina El Quaoubi, Ali Saadi, Lhaj El Hachemi Omari, Mohammed Chafi
Summary: Hydrogen is a non-polluting, carbon-free energy carrier that can be obtained or produced from renewable energy sources and stored in solid, liquid, or gaseous form. Storing hydrogen in complex hydrides in solid form offers high capacity and optimal functioning conditions. This study investigated the effects of triaxial strains on the hydrogen storage properties of K2NaAlH6 and found that compressive strains improved the formation energy and desorption temperature.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Physical
Rahul K. Choudhury, B. R. Bhagat, K. H. Mali, Rushikesh Pokar, Alpa Dashora
Summary: Detecting and sensing NH3 gas is crucial for controlling emissions and monitoring air quality. This study investigates the adsorption properties of NH3 on MXene material W2CT2(T: O, F) using density functional theory. The results show that W2CT2 has strong adsorption and fast recovery, making it a promising 2D material for NH3 gas sensing.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Ria Sinha Roy, Avik Ghosh, Soumadip Banerjee, Abhijit K. Das
Summary: Bimetallic sandwich complexes based on the borazocine ligand were studied using DFT, and the Ca-Ca bond length was found to agree with experimental measurements. Non-nuclear attractors (NNA) were observed at the Ca-Ca bond in the complexes K-2(B4N4H8)(2)Ca-2 and Na-2(B4N4H8)(2)Ca-2, indicating the presence of electrides. Interestingly, asymmetric doping affected the occurrence of NNA in the complex NaK(B4N4H8)(2)Ca-2. The complex Na-2(B4N4H8)(2)Ca-2 exhibited the highest second hyperpolarizability value among the studied sandwich complexes.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Spectroscopy
Omer Tamer, Merve Simsek, Davut Avci, Yusuf Atalay
Summary: This study evaluated the hyperpolarizability parameters of seventeen flavonol derivatives and characterized their spectroscopic properties and quantum chemical parameters. The results suggest that flavonol derivatives with rational substitution may have potential applications in nonlinear optics.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Biochemistry & Molecular Biology
Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Tariq Mahmood
Summary: In this study, the nonlinear optical properties of thia[7&8]circulenes were examined. The results showed that by decorating with multiple sulfur atoms, the nonlinear optical response of thia[7&8]circulenes can be increased. The unsymmetrical distribution of sulfur atoms was found to be more effective in enhancing the nonlinear optical response.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Biochemistry & Molecular Biology
Regis Casimiro Leal, Ysa Beatriz Dantas Marinho, Maria Andreizi Monteiro de Andrade, Iran da Luz Sousa
Summary: The G3(MP2)//B3-SBK theory was applied to determine enthalpies of formation of iodine compounds, and its efficiency was evaluated. The results showed a mean deviation and standard deviation of 3.7 kcal mol(-1) and 6.0 kcal mol(-1), respectively, compared to the G2 theory. The G2 theory had a lower error and standard deviation but at a higher computational cost. Additionally, different functionals and basis sets were tested, and the M06-2X/CEP-31G(d) and 6-311G(d,p) combinations performed the best in their respective methods.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Physical
Fehmi Bardak, Cemile Bardak
Summary: This study investigates the electronic structure, inter-ionic interactions, and optical properties of 1-butyl-3-methylimidazolium dicyanamide ionic liquid using modeling and computational methods. The research findings reveal the unique bonding interactions between the anion and cation, as well as the potential of this ionic liquid in electro-optical applications. The calculated nonlinear optical parameters provide valuable insights into the wavelength dependence of the material's optical properties.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Fehmi Bardak, Cemile Bardak, Caglar Karaca, Etem Kose, Sibel Bilgili, Ahmet Atac
Summary: Nonlinear optical phenomena in ionic liquids are crucial, especially under strong electric fields. The physicochemical properties of ionic liquids are influenced by the variability of anion-cation pairs. This study investigated the electric field-induced characteristics of eight ionic liquids and analyzed their electrostatic characteristics by obtaining molecular orbitals, electrostatic potential surfaces, and electron density difference maps.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Ramiro S. Galeano Carrano, Patricio F. Provasi, Marta B. Ferraro, Ibon Alkorta, Jose Elguero, Stephan P. A. Sauer
Summary: The study utilized TDDFT calculations to investigate the electronic optical rotation of seven oxirane and two aziridine derivatives in gas phase and solution. It was found that polarized quadruple zeta basis sets augmented with diffuse functions are necessary for converged results, and the combination of PBE0 functional and aug-pc-3 basis set gave the best agreement with experimental values for most solute/solvent combinations.
Article
Engineering, Electrical & Electronic
M. Yu. Balakina, O. D. Fominykh, T. A. Vakhonina, M. A. Smirnov, A. V. Sharipova
IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION
(2018)
Article
Chemistry, Physical
Alexey A. Kalinin, Gulshat G. Yusupova, Timur I. Burganov, Yulia B. Dudkina, Liliya N. Islamova, Alina I. Levitskaya, Ayrat R. Khamatgalimov, Sergey A. Katsyuba, Yulia H. Budnikova, Marina Yu. Balakina
JOURNAL OF MOLECULAR STRUCTURE
(2018)
Article
Chemistry, Physical
Alexey A. Kalinin, Guzel M. Fazleeva, Timur Burganov, Liliya N. Islamova, Alina Levitskaya, Yulia B. Dudkina, Gulnara R. Shaikhutdinova, Gulshat G. Yusupova, Maxim A. Smirnov, Tatyana A. Vakhonina, Nataliya Ivanova, Ayrat R. Khamatgalimov, Sergey A. Katsyuba, Yulia H. Budnikova, Irek R. Nizameev, Marina Yu Balakina
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2018)
Article
Chemistry, Physical
Timur I. Burganov, Sergey A. Katsyuba, Tatiana A. Vakhonina, Anastasiya V. Sharipova, Olga D. Fominykh, Marina Yu. Balakina
JOURNAL OF PHYSICAL CHEMISTRY C
(2018)
Article
Chemistry, Multidisciplinary
Tatyana A. Vakhonina, Alfira A. Kadyrova, Timur M. Sarvarov, Maksim A. Smirnov, Nataliya V. Ivanova, Ayrat R. Khamatgalimov, Marina Yu. Balakina, Oleg G. Sinyashin
MENDELEEV COMMUNICATIONS
(2018)
Article
Chemistry, Physical
Nikita Shalin, Olga D. Fominykh, Marina Yu Balakina
CHEMICAL PHYSICS LETTERS
(2019)
Article
Chemistry, Physical
Alexey A. Kalinin, Sirina M. Sharipova, Timur I. Burganov, Alina I. Levitskaya, Olga D. Fominykh, Tatyana A. Vakhonina, Nataliya V. Ivanova, Ayrat R. Khamatgalimov, Sergey A. Katsyuba, Marina Yu. Balakina
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2019)
Article
Materials Science, Multidisciplinary
Olga D. Fominykh, Anastasiya Sharipova, Marina Yu Balakina
COMPUTATIONAL MATERIALS SCIENCE
(2019)
Article
Chemistry, Physical
Nikita I. Shalin, Olga D. Fominykh, Marina Yu. Balakina
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2020)
Article
Materials Science, Multidisciplinary
O. D. Fominykh, A. A. Kalinin, A. V. Sharipova, A. I. Levitskaya, M. Yu. Balakina
COMPUTATIONAL MATERIALS SCIENCE
(2020)
Article
Electrochemistry
Yulia H. Budnikova, Yulia B. Dudkina, Alexey A. Kalinin, Marina Yu Balakina
Summary: Data provided by electrochemical studies are important for predicting properties of nonlinear optical chromophores and searching for more effective donor-acceptor systems. By analyzing the solvatochromic effects and obtaining information about molecular orbital energy changes, electrochemical electronegativity can identify more hyperpolarizable chromophores.
ELECTROCHIMICA ACTA
(2021)
Article
Chemistry, Physical
Yulia B. Dudkina, Alexey A. Kalinin, Guzel M. Fazleeva, Sirina M. Sharipova, Liliya N. Islamova, Alexey B. Dobrynin, Daut R. Islamov, Alina Levitskaya, Marina Yu Balakina, Yulia H. Budnikova
Summary: A series of nonlinear optical chromophores with different pi-electron bridge structures were synthesized and studied, investigating the impact of heterocyclic moieties on chromophore properties and their relationship with oxidation/reduction potentials.
Article
Chemistry, Multidisciplinary
A. A. Kalinin, S. M. Sharipova, L. N. Islamova, G. M. Fazleeva, D. N. Busyurova, A. Sharipova, O. D. Fominykh, M. Yu Balakina
Summary: In this study, two new D-pi-A chromophores with high hyperpolarizability were synthesized and their excellent photophysical and molecular nonlinear optical properties were investigated. The solvatochromic behavior of these chromophores exhibited an inversion with solvent change.
RUSSIAN CHEMICAL BULLETIN
(2022)
Article
Chemistry, Physical
A. Aathif Basha, Attar Kubaib, Mohammad Azam
Summary: The properties of a set of compounds were comprehensively assessed using various analytical techniques, revealing their stability and favorable drug-like characteristics. Potential antiviral and antioxidant properties were predicted, indicating promise for biological efficacy.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Meiqi Liu, Baoming Hou, Yuheng Li, Yuyu Pan, Bing Yang
Summary: This paper investigates the application potential of thermally activated delayed fluorescent (TADF) molecules with donor-acceptor-donor-acceptor pi-conjugated macrocycle structures in organic light-emitting diodes. The study finds that the macrocyclic structure has a smaller energy gap between the first singlet excited state and the first triplet excited state compared to the linear structure. The TADF efficiency is also analyzed and explained based on spin-orbit coupling and intersystem crossing rates.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Run Liu, Jiahui Liu, Jiarui Fang, Xiruo Bai, Dan Wang, Yixuan Qie, Shuqi Zu, Guancheng Wang, Xinyi Sui, Runyao Chang, Yizhu Wang, Ziheng Li
Summary: This paper investigates the remodeling effect of H2O molecules and their adsorption behavior on Co2+-doped SnO2 (221) crystal plane materials. The results show that H2O molecules remodel the crystal plane by creating oxygen defects, leading to hydroxylation. The hydroxylated crystal surface adsorbs O2 and then H2O molecules, affecting the electrical conductivity of the crystal plane.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Marisol Ibarra-Rodriguez, Paul Horley, Mario Sanchez
Summary: In this study, the functionalized borophene was investigated as a potential sensor or transporter of glucose for biomedical applications. The adsorption of glucose molecules on different boron-based complexes was studied, and the results showed that these complexes have high binding energies and can efficiently adsorb glucose molecules. The findings suggest that borophene-based systems with different oxidation states hold promise for intelligent drug delivery and biosensor design.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Syed Hassan Sarwar, Saad Jawaid Khan, Syed Faraz Jawed
Summary: The medical community is currently focusing on targeted and controlled drug delivery, and many researchers are utilizing computational resources to understand drugnanocarrier combinations and develop targeted drug delivery systems. This study used molecular dynamics to investigate the encapsulation capacity of Carbazochrome, a hemostatic drug, in Single-Walled Carbon Nanotubes of different morphological variations. The results showed that the nanotube radius and length had the most significant impact on the encapsulation capacity, followed by nanotube chirality. Temperature also affected the drug encapsulation when the nanotube radius was not very large and the chiral angle was near 30 degrees.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Yinquan Sui, Mengying Sun, Yongxin Wang, Zhitong Xu, Jinglu Yan, Huanpeng Liu
Summary: In this study, the structural and hydrogen storage properties of loaded Pt atoms were investigated using density functional theory (DFT) with and without substitution of B atoms on the edges of conical graphene layers (CGL). It was found that the position of the substituted B atom at the edge of the CGL has an important effect on the position of the loaded Pt atom and its hydrogen adsorption and storage properties.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)