Article
Chemistry, Multidisciplinary
Hongying Wang, Yajuan Cheng, Zheyong Fan, Yangyu Guo, Zhongwei Zhang, Marc Bescond, Massahiro Nomura, Tapio Ala-Nissila, Sebastian Volz, Shiyun Xiong
Summary: This study reveals how introducing imperfections such as vacancy defects, mass mismatch, and alloy disorder in pillared nanostructures can affect phonon resonance mechanisms and alter the thermal conductivity characteristics.
Article
Nanoscience & Nanotechnology
X. Yuan, D. Sopu, F. Spieckermann, K. K. Song, S. Ketov, K. G. Prashanth, J. Eckert
Summary: Rejuvenation is the reverse process of relaxation in metallic glasses, which increases their free volume and brings them to a higher energy state. This study explores the controllable rejuvenation degree through a dilution procedure and identifies the maximum rejuvenation threshold. The activation of structural relaxation and the dynamic balance between free volume creation and annihilation determine the rejuvenation ability of metallic glasses. The highest degree of rejuvenation is related to the flow strain of the materials and exhibits a structure similar to shear bands.
SCRIPTA MATERIALIA
(2022)
Article
Chemistry, Multidisciplinary
Qingyang Fan, Heng Liu, Li Jiang, Wei Zhang, Yanxing Song, Qun Wei, Xinhai Yu, Sining Yun
Summary: Three novel three-dimensional orthorhombic carbon phases proposed in this work exhibit high hardness and shear strength, surpassing other carbon allotropes, and also display metallic properties.
NANOTECHNOLOGY REVIEWS
(2021)
Article
Chemistry, Multidisciplinary
Debaditya Chatterjee, Ajay Annamareddy, Jittisa Ketkaew, Jan Schroers, Dane Morgan, Paul M. Voyles
Summary: Surface dynamics near the glass transition temperature of metallic glasses can be suppressed by coating the surface with a thin layer of amorphous carbon, as shown by electron correlation microscopy and molecular dynamics simulations. Additionally, mobility near the surface occurs through atomic caging and hopping, with a correlation between slow dynamics and high cage-breaking barriers. Surface and bulk dynamics collapse together as temperature is rescaled by their respective glass transition temperatures.
Article
Mechanics
H. Parsapour, S. Ajori, R. Ansari
Summary: The study investigates the tensile characteristics of metallic glass nanocomposites reinforced with carbon nanostructures using molecular dynamics simulations. The results show significant improvements in tensile properties with reinforcements, especially for HGN-reinforced metallic glass nanocomposites.
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS
(2021)
Article
Chemistry, Physical
Fuchun Ge, Lina Zhang, Yi-Fan Hou, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral
Summary: This article demonstrates that AI can learn atomistic systems in the four-dimensional spacetime by introducing the 4D-spacetime GICnet model. This model can predict nuclear positions and velocities as a continuous function of time up to the distant future based on given initial conditions. It provides long-time high-resolution molecular dynamics trajectories, improves efficiency and accuracy compared to traditional methods.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Biochemistry & Molecular Biology
James Sneyd, John Rugis, Shan Su, Vinod Suresh, Amanda M. Wahl, David Yule
Summary: The cytosolic concentration of free calcium ions is important for intracellular signaling, especially in salivary gland acinar cells. The spatial distribution of calcium ions plays a critical role in regulating saliva secretion. Previously, anatomically accurate three-dimensional models of salivary gland acinar cells were reconstructed, but the process was time-consuming. In this study, an alternative, mostly automated method was developed to construct approximately anatomically accurate three-dimensional cells without sacrificing quantitative accuracy.
Article
Biochemistry & Molecular Biology
Feng Huang, Shuai Zhou
Summary: In this study, molecular dynamics simulations were used to investigate the interfacial characteristics of polymer nanocomposites. The results showed that the geometry of the carbon nanotubes affects the load transfer mechanism, and the enhancement mechanism of the carbon nanotube/polymer composites was illustrated.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Xudong Yuan, Daniel Sopu, Kaikai Song, Juergen Eckert
Summary: Increasing free volume in metallic glasses rejuvenates them, but this free volume can be annihilated under deformation leading to structural relaxation and strain-hardening. Highly rejuvenated metallic glasses experience stress-driven structural and residual stress relaxation during cycling deformation, eventually reaching a more stable state but unable to recover their initial state.
Article
Materials Science, Ceramics
V Guder, S. Sengul, M. Celtek, U. Domekeli
Summary: Pressure was found to have an effect on the local microstructure in amorphous Pd80Si20 alloy, with an increase in pressure leading to a higher glass transition temperature. The complexity of the local structure was attributed to the Pd atoms in face centered cubic (fcc) and icosahedral-like order, while the short-range order around Si atoms was characterized by a tri-capped trigonal prism. The topological structure and local environment of the system consisting of icosahedral-, hexagonal-, and fcc-like structural units underwent significant changes under pressure, with the short-range order developing due to the increase of icosahedral and defected icosahedral polyhedra, and Pd atoms playing a role in the formation of the amorphous state.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Thermodynamics
Chaoling Han, Zhenqian Chen, Baowen Li
Summary: This study systematically investigates the thermal transport in asymmetric graphite nanocones with different crystal faces using non-equilibrium molecular dynamics simulations. The intensity of interatomic and VdW interactions is found to be a key factor in the heat conduction mechanisms of the nanocones, leading to thermal rectification effects at an aspect ratio of 0.6. Temperature of 300 K on the optimal TR rate of the (001) crystal face is beneficial for commercial applications.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Mechanics
Kumar Saurabh, Maxim A. Solovchuk, Tony Wen-Hann Sheu
Summary: The lattice Boltzmann method (LBM) has been widely used in simulating a variety of hydrodynamic and non-hydrodynamic systems, especially in conjunction with the immersed boundary method (IBM) for solving complex geometries. This study introduced the immersed boundary-lattice Boltzmann method (IB-LBM) to simulate nanoscale ion transport, utilizing the fourth order Poisson-Nernst-Planck-Bikerman (4PNPBik) model. The applicability of the 4PNPBik model was demonstrated through comparing experimental and predicted ion activity, and validated by comparing predicted current-voltage curve with analytical results. The study also discussed the role of finite size particles and nonlocal electrostatics in ion transport by comparing results from PNP and 4PNPBik models under the same conditions.
Article
Chemistry, Multidisciplinary
Jinyi Lee, Azouaou Berkache, Dabin Wang, Young-Ha Hwang
Summary: A method and implementation algorithm for observing metal grains in three dimensions in a general laboratory environment have been proposed and verified using carbon steel specimens.
APPLIED SCIENCES-BASEL
(2021)
Article
Nanoscience & Nanotechnology
X. W. Meng, Y. Li
Summary: The study reveals that water transport through a disjoint nanochannel is significantly affected by nanogap and electric field. Increasing the electric field can enhance the efficiency of water transfer through disjoint nanochannels with large nanogaps, but the efficiency decreases under strong electric fields.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Materials Science, Multidisciplinary
Suyue Yuan, Aoyan Liang, Chang Liu, Aiichiro Nakano, Ken-ichi Nomura, Paulo S. Branicio
Summary: We uncover a vacancy-like structural motif named Q7 in metallic glasses, which plays a significant role in short-range structural disorder and is correlated with the thermal and mechanical behavior of metallic glasses. The discovery of the Q7 motif provides new insights into understanding the relationship between local disorder and structural relaxation in metallic glasses.
MATERIALS & DESIGN
(2023)
Article
Acoustics
Hamed Hatami, Ahmad Bagheri, Reza Ansari
Summary: This article comprehensively analyzes the free vibration of beam-type liquid micro-pump using a free boundary approach and employs the Newmark method to obtain the natural frequencies, mode shapes, and fluid oscillations of the coupled system. The comparison between free and fixed boundary methods reveals a slight deviation in natural frequency for small oscillations of the Euler-Bernoulli micro-beam, which can be negligible.
JOURNAL OF VIBRATION AND CONTROL
(2023)
Article
Materials Science, Multidisciplinary
M. Eghbalian, R. Ansari, S. Haghighi
Summary: A two-stage MD-FE modeling method is developed to investigate the influence of functionalized carbon nanotubes on the mechanical properties of polymer materials. MD simulations and FE modeling are used to study the effects of nanotube properties and polymer matrix composition on the strength and stiffness of the materials. In addition, the volume fraction of nanofillers and the percentage of functionalization have significant effects on the material performance.
MECHANICS OF ADVANCED MATERIALS AND STRUCTURES
(2023)
Article
Mechanics
S. Nesarhosseini, R. Ansari, M. Faraji Oskouie, H. Rouhi
Summary: In this paper, the free vibrations of beam-type structures subjected to rapid heating are analyzed using micropolar thermoelasticity. The equations of motion are derived based on the micropolar elasticity theory and the Timoshenko beam theory. The heat equation is modeled using the transient 1D Fourier-type heat conduction equation. The numerical approach utilizes matrix representation and the Newmark algorithm in time domain, as well as generalized differential quadrature and variational differential quadrature techniques in space domain. The effects of thermal shock and geometrical parameters on the thermally induced vibrations are investigated.
Article
Materials Science, Multidisciplinary
Yasin Keramati, Reza Ansari, Mohammad Kazem Hassanzadeh-Aghdam
Summary: This research investigates the effect of adding graphene nano-sheets (GNSs) on the elastic and piezoelectric responses of PZT-7A piezoelectric fiber/polyimide hybrid composites. It develops a nested micromechanical modeling strategy to predict the effective properties of these composites and performs parametric studies to examine the influences of various factors. The results show that the uniform dispersion of GNSs improves the elastic and piezoelectric properties, while agglomeration has a negative effect on the properties.
JOURNAL OF INTELLIGENT MATERIAL SYSTEMS AND STRUCTURES
(2023)
Article
Chemistry, Physical
M. Eghbalian, R. Ansari, S. Haghighi
Summary: The tensile properties and fracture mechanism of hydroxyl-functionalized silicon carbide nanotubes (O-fSiCNTs) inserted into polymer matrices were studied using molecular dynamics (MD) simulations based on the notion of representative volume elements (RVEs). The incorporation of chemisorbed nanotubes in polymers significantly enhances their mechanical properties. The O-fSiCNTs/PE and O-fSiCNTs/PP demonstrate lower Young's modulus, maximum stress, and strain energy compared to the O-fCNTs/PE and O-fCNTs/PP. The zigzag O-fSiCNTs/polymer exhibit lower bearable maximum strains in response to loads as opposed to the O-fCNTs/polymer.
MOLECULAR SIMULATION
(2023)
Article
Physics, Multidisciplinary
M. Bazdid-Vahdati, R. Ansari, A. Darvizeh
Summary: This paper presents two hyperelastic models for micromorphic hyperelasticity, which are suitable for materials with high dependence on the microdeformation gradient. Two new strain measures based on the microdeformation gradient are introduced and used in the hyperelastic formulation. The developed formulation allows for clear discussion of the dependency on the microdeformation gradient and the formulation of various types of hyperelastic models using the defined strain measures.
EUROPEAN PHYSICAL JOURNAL PLUS
(2023)
Article
Mechanics
Alireza Beheshti, Reza Ansari
Summary: The current work focuses on analyzing the large deformation of shells made of a transversely isotropic material. A higher-order shell model is used to derive strains and extract the stress field of a hyperelastic medium. The weak form is obtained by utilizing the principle of virtual work. A four-node shell element is developed to address locking issues and incorporate transverse shear, membrane, and curvature-thickness locking for a compressible anisotropic medium. Several examples are presented to demonstrate the performance of the proposed element and the effects of anisotropy.
Article
Physics, Multidisciplinary
Y. Gholami, R. Ansari, R. Gholami
Summary: This paper examines the free vibration of single-layered graphene sheets (SLGSs) subjected to compressive in-plane loads and embedded in a Winkler-Pasternak elastic medium. It uses the high-order Cauchy-Born (HCB) method, hyperelastic membrane and second gradient elasticity theory to provide a mathematical formulation. The variational differential quadrature (VDQ) method and Hamilton's principles are applied to obtain a set of discretized governing equations of motion.
EUROPEAN PHYSICAL JOURNAL PLUS
(2023)
Article
Mechanics
R. Ansari, M. Zargar Ershadi, M. Faraji Oskouie, H. Rouhi
Summary: This paper proposes a novel numerical approach to study the large-amplitude geometrically nonlinear vibrations of circular plates made of functionally graded porous materials subjected to hygrothermal loading on an elastic foundation. The modified Voigt's rule of mixture is used to estimate the hygrothermo-mechanical properties of the plates. The effects of hygroscopic stresses and different distribution patterns for porosity are considered. The governing equations for the vibrations are derived based on the first-order shear deformation plate theory and von-Karman geometrical nonlinear relations, and the Winkler-Pasternak model is used to incorporate the effect of the elastic foundation. The problem is solved using the generalized differential quadrature, variational differential quadrature, and Newmark-beta integration methods, and the influences of various parameters on the geometrically nonlinear vibrations are analyzed.
Article
Engineering, Civil
R. Ansari, M. Zargar Ershadi, H. Akbardoost Laskoukalayeh, M. Faraji Oskouie, H. Rouhi
Summary: The nonlinear vibration response of rectangular plates made of functionally graded porous materials induced by hygrothermal loading is investigated in this article using a numerical approach. The effects of elastic foundation and hygroscopic stresses are taken into account, and the temperature-dependent material properties are computed. The temporal evolution of maximum lateral deflection is obtained using the generalized differential quadrature method and Newmark integration method, and the influences of various factors on the vibrations are studied.
INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS
(2023)
Article
Physics, Multidisciplinary
P. Shahbaz, Sumit Sharma, Shahram Ajori
Summary: This study utilizes machine learning and artificial neural networks to predict the mechanical properties of graphene, considering different defects and doping. The research discovers the adverse effects of defects and doping on mechanical characteristics. Among the models compared, pipeline polynomial regression performs the best.
Article
Materials Science, Multidisciplinary
Elaheh Kabeh Rahnama, Reza Ansari, Mohammad Kazem Hassanzadeh-Aghdam
Summary: This article investigates the effect of graphene nanoadditives on the fatigue limit of glass fiber-reinforced polymer composites. The study finds that the uniform dispersion of graphene nanosheets can improve the fatigue limit of the composites.
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS
(2023)
Article
Computer Science, Interdisciplinary Applications
Peyman Aghdasi, Shayesteh Yousefi, Reza Ansari
Summary: This paper uses DFT and FEM to study the elastic, vibrational and buckling properties of monolayer bismuthene. The developed model accurately predicts Young's modulus of the monolayer bismuthene. The influence of the vertical side length on the fundamental natural frequency is negligible, while vibrational characteristics are significantly affected by the horizontal side length.
ENGINEERING COMPUTATIONS
(2023)
Article
Engineering, Civil
R. Ansari, M. Zargar Ershadi, H. Akbardoost Laskoukalayeh, H. Rouhi
Summary: This article develops a numerical approach to study the geometrically nonlinear vibrations of annular sector plates made of functionally graded materials (FGMs) due to cooling shock. The effects of various parameters on the large-amplitude vibrations of annular sector plates are investigated through numerical simulations.
THIN-WALLED STRUCTURES
(2023)
Article
Mechanics
Hamidreza Yademellat, Reza Ansari, Abolfazl Darvizeh, Jalal Torabi, Ali Zabihi
Summary: This study investigates the size-dependent dynamic pull-in instability of piezoelectrically and electrostatically actuated micro/nanobeams using the nonlocal strain gradient theory. The effects of flexoelectricity and piezoelectricity are considered, and various nonlinear forces are taken into account. The analysis method used in this study improves the reliability of the research model by comparing the results with existing literature.
MECHANICS BASED DESIGN OF STRUCTURES AND MACHINES
(2023)
Article
Biochemical Research Methods
Nousheen Parvaiz, Asma Abro, Syed Sikander Azam
Summary: Protein Tyrosine Phosphatase 1B (PTP1B) is a negative regulator of insulin signaling pathways and has potential as a medicinal target. This study explores the binding and conformational orientation of zinc(II) complexes in PTP1B using advanced computational methods. The findings suggest that zinc(II) complexes can bind to important residues in the enzyme and inhibit its activity.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Hira Zubair, Muhamed Salim Akhter, Muhammad Waqas, Mariam Ishtiaq, Ijaz Ahmed Bhatti, Javed Iqbal, Ahmed M. Skawky, Rasheed Ahmad Khera
Summary: Improving open-circuit voltage is crucial for enhancing the overall efficiency of organic solar cells. This study successfully improved the open-circuit voltage by modulating the molecular structure and proposed a promising design concept for acceptor molecules that may contribute to the development of advanced organic solar cells.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Jerica Wilson, Bahrad A. Sokhansanj, Wei Chuen Chong, Rohan Chandraghatgi, Gail L. Rosen, Hai-Feng Ji
Summary: Fragment-based drug design is a computer-aided drug discovery method, however, it has limitations in processing time and success rate. In this study, a new method called Fragment Databases from Screened Ligands Drug Design (FDSL-DD) was proposed, which intelligently incorporates fragment characteristics into the drug design process to improve the binding affinity between drugs and protein targets.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
M. Chamani, G. H. Farrahi
Summary: This paper employs the Generalized Particle (GP) method to simulate nanoindentation and nanoscratching, showing that this method maintains consistent atomic properties across different scales and achieves results consistent with full atomic simulations.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Paola Vottero, Elena Carlotta Olivetti, Lucia Chiara D'Agostino, Luca Di Grazia, Enrico Vezzetti, Maral Aminpour, Jacek Adam Tuszynski, Federica Marcolin
Summary: This study aims to characterize the spike protein of the SARS-CoV-2 virus and investigate its interaction with the ACE2 receptor using a geometric analysis. The 3D depth maps of the proteins are filtered using a specific convolutional filter to obtain geometric features. Geometric descriptors and a Support Vector Machine classifier are used for feature extraction and classification, revealing the geometrical reasons for the higher contagiousness of the Omicron variant compared to other variants.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Diana Margarita Mojica-Munoz, Karla Lizbeth Macias-Sanchez, Estefania Odemaris Juarez-Hernandez, Aurora Rodriguez-Alvarez, Jean-Michel Grevy, Armando Diaz-Valle, Mauricio Carrillo-Tripp, Jose Marcos Falcon-Gonzalez
Summary: By employing molecular dynamics simulations, we investigated the molecular mechanisms underlying the plasticization of starch. Our study revealed that chain size affects the solubility of starch, temperature influences its diffusivity and elastic properties, and oleic acid shows potential as an alternative plasticizer. Blending glycerol or oleic acid with water enhances the elasticity of starch.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Sandip Kumar Baidya, Suvankar Banerjee, Balaram Ghosh, Tarun Jha, Nilanjan Adhikari
Summary: This study utilized classification-based QSAR techniques and fragment-based data mining to analyze different MMP-9 inhibitors, revealing the importance of certain molecular fragments in MMP-9 inhibition. These findings have implications for the development of effective MMP-9 inhibitors in the future.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Farid Faraji Chanzab, Saber Mohammadi, Fatemeh Alemi Mahmoudi
Summary: A comprehensive study using molecular dynamics technique was conducted to investigate the behavior of PAP molecules in a n-heptane/toluene solution and the role of SWCNTs, both bare and functionalized with carboxyl groups, in the aggregation of PAP molecules. The study found that the CNTs hindered the association of PAP molecules through steric hindrance and adsorption mechanisms. The presence of carboxyl groups on the CNTs improved the stability and adsorption of PAP molecules. The results have implications for future research on controlling asphaltene precipitation in the oil industry.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Ramin Bairami Habashi, Mohammad Najafi, Reza Zarghami
Summary: A vigorous Monte Carlo strategy was developed to simulate the copolymerization of ethylene and 1-butene using a dual-site metallocene catalyst. The results showed that the second catalyst site had higher activity than the first site, with ethylene and 1-butene consumption rates five times higher and hydrogen transfer rates three times faster. The molar percentage of 1-butene in the copolymers synthesized from the second site was around 12%, while in the copolymers from the first site it was around 2%. Increasing the 1-butene concentration led to an increase in overall molecular weight, while increasing the hydrogen concentration resulted in a decrease in molecular weight. The ratio of ethylene to 1-butene affected the melt index and the weight fraction of crystals, with higher ratios leading to smaller melt indexes and higher weight fractions of crystals. Increasing the temperature caused changes in molecular weight, bimodal molecular weight distribution, crystal thickness and weight fraction, and density of HDPE.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Yufan Lu, Xingmin Guo, Shuya Liu
Summary: This paper investigates how to control the nontrivial topological structures of DNA nanocages by adjusting the number of ssDNA strands. A new algorithm and program are developed to calculate the component number of polyhedral links, filling the gap in computer programs on this aspect. The study provides a complete list of topological structures with different component numbers for DNA octahedrons assembled from one or more ssDNA strands.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Peng Cui, Shideng Yuan, Heng Zhang, Shiling Yuan
Summary: Understanding the mechanisms of viscosity enhancement in crude oil phases is crucial for optimizing extraction and transportation processes. This study employed molecular dynamics simulations to investigate the behavior and viscosification mechanism of asphaltene molecules in complex oil phases. The research suggests that electrostatic interactions and interactions between asphaltene and crude oil molecules contribute to the enhanced viscosity. The findings provide insight into the viscosity enhancement mechanisms in crude oil phases.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Kun Lv, Jin Zhang, Xiaohua Liu, Yuqiao Zhou, Kai Liu
Summary: In this paper, the authors propose a robust method for evaluating the interactions between chiral catalysts and substrates using computer simulations. The method involves constructing 3D models from point cloud data, filtering out non-interacting points, determining interacting points, and accurately calculating interacted volumes. Experimental results demonstrate the effectiveness of the method in removing non-interacting points and calculating interacted volumes with low errors.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Crisciele Fontana, Joao Luiz de Meirelles, Hugo Verli
Summary: By using the GROMOS force field and molecular simulations, this study assessed the dynamics of STA-analogs in aqueous solution and their interaction with water, expanding the knowledge of the conformational space of these ligands and providing potential implications for understanding conformational selection during complexation.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Wei Zhao, Wenjie Zou, Fengyang Liu, Fang Zhou, N. Emre Altun
Summary: The effect of grafting rate on the water solubility of chitosan-grafted polyacrylamide (Chi-gPAM) was investigated using molecular dynamics simulations. The results showed that the intramolecular hydrogen bonding of Chi-gPAM played a dominant role in its water solubility. Additionally, the interaction between Chi-gPAM and water increased with grafting rate.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemical Research Methods
Nassima Bachir, Samir Kenouche, Jorge I. Martinez-Araya
Summary: This study investigates the local chemical reactivity of FOX-7 and explores the interaction between the compound and different metals. The findings suggest that the stability and charge transfers of the compound are influenced by the metal involved, and the interaction between Metallocene Methyl Cations and the compound shows potential for neutralization.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
