Article
Biochemistry & Molecular Biology
Thiago Soares Silva, Allefe Barbosa Cruz, Karinna Gomes Oliveira Rodrigues, Douglas Henrique Pereira
Summary: Composite methods combine ab initio calculations with computational reduction to achieve high precision. The W1BD and W1BDCEP theories are accurate composite methods, and the use of pseudopotentials reduces computational time while maintaining accuracy.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Physical
Juan Daniel Macias, Reyna Dianela Bacelis-Martinez, Miguel Angel Ruiz-Gomez, Jose Bante-Guerra, Heidi Isabel Villafan-Vidales, Geonel Rodriguez-Gattorno, Hernando Romero-Paredes, Juan Jose Alvarado-Gil
Summary: This study prepared a porous composite based on zirconium dioxide (ZrO2) and nickel cobaltite (NiCo2O4) nanoparticles for high-temperature thermochemical processes. The composite showed excellent thermal properties and solar absorbance, making it suitable for solar thermochemical processes.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Multidisciplinary Sciences
Na Liu, Qiaoqiao Li, Hujie Wan, Libo Chang, Hao Wang, Jianhua Fang, Tianpeng Ding, Qiye Wen, Liujiang Zhou, Xu Xiao
Summary: The authors report an air-stable Ti3C2Tx composite with extracted bentonite that can endure high-temperature annealing in air by utilizing an oxygen adsorption competition mechanism. This finding is crucial for the application of MXenes in harsh environments.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Andrew R. Cameron, Adam J. Proud, Jason K. Pearson
Summary: Due to the limitations of ab initio techniques in modeling large systems, it is important to develop high-accuracy computational models with low computational cost for predicting electronic structures and properties of macromolecular species. Composite methods, which combine multiple model chemistries, can approximate the results of expensive correlated model chemistries with good fidelity. However, the impact of low-cost models on the predictive accuracy of composite methods is not well understood, and a comprehensive exploration of all model chemistries would be beneficial for the design and validation of a generalizable composite method.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Applied
Juanjuan Fu, Yinglian Zhu, Fansheng Cheng, Shuangling Zhang, Tiantian Xiu, Yue Hu, Shuo Yang
Summary: In this study, CHC-CMC nanoparticles were used to stabilize water-in-oil-in-water emulsions, showing better stability compared to Tween 80. The emulsions exhibited double microstructures and higher stability after 30 days, indicating the strong ability of CHC-CMC in stabilizing the emulsion.
CARBOHYDRATE POLYMERS
(2021)
Article
Chemistry, Physical
Jeonghwan Ahn, Seoung-Hun Kang, Mina Yoon, Panchapakesan Ganesh, Jaron T. Krogel
Summary: This study explores how stacking faults influence the topological characteristics of the magnetic topological insulator MnBi2Te4 (MBT). The researchers found that the presence of a stacking fault leads to the existence of a nearly gapless surface state with spin-momentum locking and preservation of weak band inversion.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Mehmet Emin Kilic, Kwang-Ryeol Lee
Summary: The th-BCN monolayer exhibits superior anisotropic electronic and optical properties, making it a promising material for photocatalytic water splitting and nanoelectronic/optoelectronic applications. The band gap and band edge positions can be adjusted by strain, and the monolayer has high carrier mobility and strong excitonic effects.
MATERIALS TODAY PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
In Hye Kwak, Ik Seon Kwon, Ju Yeon Kim, Getasew Mulualem Zewdie, Seung Jae Lee, Seung Jo Yoo, Jin-Gyu Kim, Jeunghee Park, Hong Seok Kang
Summary: Composition modulation can effectively change the crystal/electronic structures of transition metal dichalcogenides for expanded applications. In this study, fully composition-tuned W1-XNbXSe2 alloy nanosheets were successfully synthesized via colloidal synthesis, exhibiting controllable transitions between WSe2 and NbSe2 phases. The study of electrocatalytic performance showed that the hydrogen evolution reaction (HER) activity of the alloy nanosheets was significantly enhanced at x = 0.2, which was attributed to the d-band center. The dispersed doping structures of Nb atoms were suggested to contribute to the enhanced HER performance, highlighting the importance of composition tuning in catalytic activity enhancement.
Article
Engineering, Chemical
Jie Yang, Zeyuan Zhao, Yulin Hu, Lord Abbey, Ivana Cesarino, Ashantha Goonetilleke, Quan He
Summary: This study investigated the influence of fabrication methods on the properties and potential applications of biochar and hydrochar materials derived from spent coffee grounds. Dry and wet methods resulted in biochar and hydrochar with different carbonization degrees and energy properties, suitable for various applications. Dry methods produced biochar for agricultural use, while wet methods produced hydrochar for environmental applications.
Review
Environmental Sciences
Pritam Das, V. P. Chandramohan, Thangavel Mathimani, Arivalagan Pugazhendhi
Summary: Thermochemical techniques are commonly used for converting algae biomass into biofuels, with torrefaction, pyrolysis, and gasification being the most widely used methods. The study compared the efficiency and applicability of these methods and highlighted the advantages and challenges of each.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Chemistry, Physical
Shani Zev, Prashant Kumar Gupta, Efrat Pahima, Dan Thomas Major
Summary: This study extensively examines the performance of selected density functional theory methods in describing the properties and reactions of carbocations, benchmarked against accurate ab initio methods. The study highlights the highest accuracy possible with selected density functionals and QM/MM methods but also reveals some limitations in using QM/MM methods for carbocation systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Energy & Fuels
Ata Ur Rehman, Tianyu Zhao, Ihsan Muhammad, Shehla Rasheed, Rahim Shah, Adnan Raza Altaf, Fumin Zhang, Sining Yun
Summary: Researchers synthesized a new MgCl2/MXene (Ti3C2Tx) composite sorbent for low-temperature thermochemical heat storage through the impregnation method. Various techniques were used to characterize the mechanical and thermal properties of the MgCl2/MXene composites. The results showed that the MXene-based composites exhibited improved adsorption properties and cyclic stability compared to pure MgCl2. The water sorption kinetics and energy storage density of the composites were also evaluated, indicating their potential for long-term heat storage applications.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Mechanics
Gianfranco Ulian, Daniele Moro, Giovanni Valdre
Summary: Graphene and MoS2 stacked composite materials have structural advantages and studies on electronic and optical properties have revealed a small direct band gap. The complex dielectric function and related properties in the visible-light spectral region of this composite material have shown significant variations.
COMPOSITE STRUCTURES
(2021)
Article
Chemistry, Physical
Erlend Aunan, Christopher W. Affolter, Unni Olsbye, Karl Petter Lillerud
Summary: Metal-organic frameworks (MOFs) are attractive materials for various fields due to their porous and crystalline nature, but their thermal stability is crucial for industrial applications. This article introduces a method to thermally stabilize MOF-808 by incorporating benzoate moieties through post-synthetic functionalization, and discusses how this affects the physicochemical properties of the MOFs. The materials described provide new options for the design of stable catalysts and adsorbents for future technologies.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Physical
Golokesh Santra, Emmanouil Semidalas, Nisha Mehta, Amir Karton, Jan M. L. Martin
Summary: The S66x8 noncovalent interactions benchmark has been re-evaluated using different methods and considering different basis sets and truncation error corrections. The study found that the LNO-CCSD(T) method performs well under very tight criteria, but struggles with complex counterpoise corrections. In contrast, the PNO-LCCSD(T) method performs best with counterpoise corrections.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Davi Texeira Reis, Silvio Quintino de Aguiar Filho, Carlos Guilherme Lopes Grotto, Murielly Fernanda Ribeiro Bihain, Douglas Henrique Pereira
THEORETICAL CHEMISTRY ACCOUNTS
(2020)
Article
Chemistry, Physical
Felipe Ribeiro Dutra, Cleuton de Souza Silva, Rogerio Custodio
Summary: The study investigated a direct method for calculating the pK(a) values of monoprotic acids, which involves adjusting the proton free energy in solution based on experimental pK(a) data. The G4CEP method showed the best performance under various conditions, with a mean absolute error close to 0.5 units of pK(a) and an uncertainty around +/- 1 unit of pK(a) for any training set.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Guilherme Luiz Chinini, Rogerio Custodio
Summary: The study explores the use of numerical Taylor series as an alternative method in the development of composite methods, showing its potential for accurate calculations. Among the five tested methods, the CBS-QB3-Taylor method achieves the lowest mean absolute error of 0.58 kcal mol(-1).
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Biochemistry & Molecular Biology
Guilherme de Souza Tavares de Morais, Rogerio Custodio
Summary: The study evaluated the confinement of atoms in impenetrable spherical boxes at the Hartree-Fock level using a non-uniform fixed-grid variational method defined by a q-exponential. The results showed that the confinement of atoms results in much more significant changes to the kinetic energy than to the potential energy.
JOURNAL OF MOLECULAR MODELING
(2021)
Editorial Material
Chemistry, Physical
Felipe Ribeiro Dutra, Cleuton de Souza Silva, Rogerio Custodio
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Biochemistry & Molecular Biology
Caio M. Porto, Gabriel de A. Barros, Lucas C. Santana, Ana C. Moralles, Nelson H. Morgon
Summary: This study investigates the quantum tunneling of ammonia inversion motion and energy level splittings in helium and argon clusters. The results show that the double well potential in helium clusters is symmetrical, while in argon clusters it becomes slightly asymmetric. The calculated results are in good agreement with the experimental data, suggesting the effectiveness of the models used.
JOURNAL OF MOLECULAR MODELING
(2022)
Editorial Material
Chemistry, Multidisciplinary
Giovanna Machado, Jorge M. David, Nelson H. Morgon
Article
Chemistry, Physical
Wagner F. D. Angelotti, Jose R. S. Politi, Rogerio Custodio
Summary: The commonly used trial wave function in quantum Monte Carlo method is not antisymmetric under the exchange of electrons with opposite spins, but an alternative description using the Nth-order density matrix has been presented. This study introduces two new strategies based on the Dirac-Fock density matrix for QMC that fully preserve the antisymmetry and electron indistinguishability. Simulations for He, Li, and Be atoms show that the present formulation and the conventional separation of spins are appropriate except for singlet excited states of He and Be atoms, and that a part of the antisymmetry can be neglected.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Review
Environmental Sciences
Anna Karla Santos Pereira, Livia Fernandes Silva, Gustavo Antonio Figueredo Barbosa, Thaynara Guimaraes Miranda, Rayane Reis Sousa, Renato Almeida Sarmento, Nelson Luis Goncalves Dias Souza, Douglas Henrique Pereira, Grasiele Soares Cavallini
Summary: This study reviews the quantitative data on pesticide use and its impact on the environment and human health in Brazil. The detection of pesticide residues in food and water consumed by humans has raised concerns about overuse and its consequences. The United Nations has recognized this global concern as the second goal of sustainable development, emphasizing sustainable agriculture and alternatives to pesticides. This study compiles relevant information and highlights prospects for the degradation of persistent pollutants, focusing on Brazilian data, as one of the world's largest consumers of pesticides.
Article
Chemistry, Multidisciplinary
Joaquim A. M. Castro, Bruno K. K. Serikava, Fabricio F. Naciuk, Carolina B. P. Ligiero, Nelson H. Morgon, Paulo C. M. L. Miranda
Summary: The elongated resonance with the N-oxide group and the vinylogous effect of the oxoammonium group enabled a regioselection switch in the oxidative amination reaction of an isoquinolinedione, leading to the straightforward synthesis of isocaulibugulones A, B, C, and D. Alkaloid counterparts A and D were synthesized in 4 steps with 11-36% global yield. Further late-stage halogenation of isocaulibugulone A resulted in the synthesis of counterparts B and C with 83-94% yield. Density Functional Theory (DFT) calculations predicted the aforementioned effects and the disruptive action of hydrogen bonding, which were experimentally observed in the synthesis of isocaulibugulone D due to partial loss of regioselectivity.
Article
Chemistry, Inorganic & Nuclear
Amanda A. Silva, Silmara C. L. Frajacomo, Allefe B. Cruz, Kaio Eduardo Buglio, Daniele Daiane Affonso, Marcelo Cecconi Portes, Ana Lucia T. G. Ruiz, Joao Ernesto de Carvalho, Wilton R. Lustri, Douglas H. Pereira, Ana M. da Costa Ferreira, Pedro P. Corbi
Summary: This study focuses on the synthesis, characterization, and antiproliferative activity of naproxen (Nap)-based complexes of copper(II) and platinum(II). The strategy involves combining bioactive ligands and metals to search for new and improved antiproliferative agents. The copper complex (Cu-Nap) has a binuclear paddle-wheel structure, while the platinum complex (Pt-Nap) has a square planar cis-[Pt(Nap)(2)(DMSO)(2)] isomer. Both complexes were inactive against bacteria but showed different activity against tumor cells.
Article
Mathematics, Interdisciplinary Applications
Nelson H. Morgon, Srijit Biswas, Surajit Duari, Aguinaldo R. de Souza
Summary: Methyl trifluoromethanesulfonate was found to catalyze the nucleophilic substitution reaction of alcohols followed by N-alkyl group migration, resulting in the synthesis of various N-functionalized benzoxazolone, benzothiazolethione, indoline, benzoimidazolethione, and pyridinone derivatives. The solvent choice significantly influenced the product yield, with acetonitrile, 1,2-dichloroethane, and chloroform being the most favorable solvents. The reaction mechanism was established through experiments and DFT calculations, considering the solvation effects.
Article
Chemistry, Multidisciplinary
Valdecir F. Ximenes, Nathalia M. Pavan, Aguinaldo R. de Souza, Gabriel A. Barros, Nelson H. Morgon
Summary: There is evidence that nicotine enhances the damage caused by hypochlorous acid in biomolecules, and this study provides experimental and theoretical evidence of the catalytic effect of nicotine on the chlorination of pyranine.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Matheus Ruffo Peres, Bruna Pastrello, Julio Ricardo Sambrano, Nelson Henrique Morgon, Aguinaldo Robinson de Souza, Valdecir Farias Ximenesa
Summary: The presence of amino/amide group significantly decreases the efficiency of degradation. Salicylic acid can improve the degradation of paracetamol. The deactivation of excited states may be related to the lower efficiency of photodegradation of amino-based compounds.
MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Anna Karla dos Santos Pereira, Carlos Marrote Manzano, Douglas Hideki Nakahata, Juan Carlos Tenorio Clavijo, Douglas Henrique Pereira, Wilton Rogerio Lustri, Pedro Paulo Corbi
NEW JOURNAL OF CHEMISTRY
(2020)
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)
