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Journal articles on the topic 'Local chemical reactivity properties'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Dulla, Habte. "The Effect of Global and Local Chemical Reactivity Descriptors in the Determination of Properties of Transition Metal Clusters." SINET: Ethiopian Journal of Science 46, no. 3 (2024): 296–305. http://dx.doi.org/10.4314/sinet.v46i3.6.

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Recently, research on material properties has got lots of attention because of their promising technological applications. In this paper, the author’s focus is on the global and local chemical reactivity descriptors of some transition metal clusters. In addition, the author also include findings of chemical properties with reactivity descriptors. Furthermore, according to Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, the author introduce electronegativity and the theory of hardness and softness for further investigation

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2

Alfonso, Dominic R., Shi-Yu Wu, Chakram S. Jayanthi, and Efthimios Kaxiras. "Linking chemical reactivity, magic numbers, and local electronic properties of clusters." Physical Review B 59, no. 11 (1999): 7745–50. http://dx.doi.org/10.1103/physrevb.59.7745.

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3

Amel, Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, and Didier Villemin. "Computational study of the chemical reactivity properties of bis (trimethyl tetrathiafulvalenyl) thiophene." JOURNAL OF ADVANCES IN CHEMISTRY 13, no. 1 (2017): 5937–47. http://dx.doi.org/10.24297/jac.v13i12.6072.

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The chemical reactivity of four bis (trimethyltetrathiafulvalenyl) thiophene is determined by its potential (electronic) energy (hyper) surface. All the quantum chemical calculations have been carried out using DFT level of theory, B3LYP functional and 6-31G(d,p) as basis set. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The local reactivity descriptor such as Fukui function is also performed to determine the reactive sites within the title molecules. The chemometric methods PCA and HCA were employed to find the subset of variables that could correct

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4

Frau, Juan, and Daniel Glossman-Mitnik. "Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT." Journal of Chemistry 2018 (July 15, 2018): 1–7. http://dx.doi.org/10.1155/2018/3172412.

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This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity of the M8 intermediate melanoidin pigment in the presence of water and dioxane. The preference of the active sites pertinent to radical, nucleophilic, and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed dual descriptor which are chemical reactivity

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Farmanzadeh, Davood, and Hamid Rezainejad. "Theoretical study ofFeB35+nN36-n(n = 0, 1) nanocages: Chemical reactivity descriptors." Journal of Theoretical and Computational Chemistry 14, no. 04 (2015): 1550026. http://dx.doi.org/10.1142/s0219633615500261.

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In this study, by the density functional theory (DFT) method-based reactivity descriptors, the electronic properties and chemical reactivity of Fe substituted nanocage, FeB35+nN36-n(n = 0, 1), were investigated in gaseous and aqueous phases. The calculated binding energies of Fe atoms revealed that the substituting Fe atom in some locations of nanocage make the system more stable. The calculated global descriptors showed that the substituted Fe remarkably increases the chemical reactivity of B36N36. Also, local descriptors showed that the high reactivity of substituted nanocages is mainly rela

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6

Daniel, Glossman-Mitnik. "An Alternative Approach to Computational Peptidology Based on Conceptual DFT and Empirical Bioactivity Scores." Medicinal Chemistry 9, no. 3 (2019): 4. https://doi.org/10.4172/2161-0444.1000530.

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This work presents the results of a study of the global and local chemical reactivity of the antineoplastic Elisidepsin and Plitidepsin marine drugs based on the calculation of descriptors coming from Conceptual DFT for their consideration as a tool to explain the molecular interactions, and as a useful complement to those approximations based on Molecular Docking. The knowledge of the values of the global and local descriptors of the molecular reactivity of the Elisidepsin and Plitidepsin molecules obtained through our proposed methodology could be useful in the development of new drugs based

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7

Frau, Juan, Norma Flores-Holguín, and Daniel Glossman-Mitnik. "Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin." Molecules 24, no. 6 (2019): 1115. http://dx.doi.org/10.3390/molecules24061115.

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This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT, for their consideration as a useful complement to approximations based on Molecular Docking. The information on the global and local reactivity descriptors of the Soblidotin and Tasidotin molecules, obtained through our proposed methodology, may be used for the design of new pharmaceutical analogs by relying on the chemical interactions betwee

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8

Nematollahi, Parisa, Mehdi D. Esrafili, and Amin Bagheri. "Functionalization of single-walled (n,0) carbon and boron nitride nanotubes by carbonyl derivatives (n = 5, 6): a DFT study." Canadian Journal of Chemistry 94, no. 1 (2016): 105–11. http://dx.doi.org/10.1139/cjc-2015-0334.

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By using density functional theory calculations, the chemical functionalization of finite-sized (5,0) and (6,0) carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) by different carbonyl derivatives –COX (X = H, CH3, OCH3, OH, and NH2) is studied in terms of geometrical and electronic structure properties. Also, the benefits of local reactivity descriptors is studied to characterize the reactive sites of the external surface of the tubes. These local reactivity descriptors include the electrostatic potential VS(r) and average local ionization energy ĪS(r) on the surfaces of these nanotu

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9

Hamers, R. J., U. K. Kohler, K. Markert, and J. E. Demuth. "Probing nucleation and growth phenomena on silicon surfaces by scanning tunneling microscopy/spectroscopy." Proceedings, annual meeting, Electron Microscopy Society of America 47 (August 6, 1989): 28–29. http://dx.doi.org/10.1017/s0424820100152112.

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Nucleation and growth processes have long been studied using diffraction technique On semiconductor surfaces, localized defects strongly affect both the electron properties of the surfaces as well as their reactivity, therby affecting nucleat and growth. In order to identify the role of local electronic structure, and surface irregularities such as steps and defects, a real-space probe of electronic structure is needed. Scanning tunneling microscopy is capable of probing both the local surface geometry and local electronic structure, permitting adsorption and chemical reactivity to be studied

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10

Molina, Luis M., and Julio A. Alonso. "Chemical Properties of Small Au Clusters: An Analysis of the Local Site Reactivity." Journal of Physical Chemistry C 111, no. 18 (2007): 6668–77. http://dx.doi.org/10.1021/jp0676179.

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11

Joshi, Bhawani Dutt. "NBO, chemical reactivity, thermodynamic properties and hyperpolarizability analysis of aristolochic acid II." BIBECHANA 14 (November 28, 2016): 86–97. http://dx.doi.org/10.3126/bibechana.v14i0.15892.

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Alkaloids are a group of naturally occurring chemical compounds and show immense potential of medicinal uses in traditional systems. In this work, a computational study on an alkaloid aristolochc acidid II (AA II) is presented using density functional theory, B3LYP functional employing 6-311G (d,p) basis set. Natural bond orbital analysis has been carried out to investigate the various conjugative and hyperconjugative interactions within the molecule and their second-order stabilisation energy (E(2)). The local nucleophilic reactivity descriptors such as Fukui functions (f+k, f-k), local softn

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12

Joshi, Bhawani Datt, Poonam Tandon, and Sudha Jain. "Conformational, Chemical Reactivity, Thermodynamic Properties, and the SEM Study of Yohimbine Hydrochloride." Kathmandu University Journal of Science, Engineering and Technology 9, no. 1 (2013): 152–60. http://dx.doi.org/10.3126/kuset.v9i1.63855.

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We have presented a study on structural conformation of yohimbine hydrochloride using density functional theory (DFT) method. A short description about the surface morphology with scanning electron microscopy imaging has been included. Correlation between different thermodynamic properties with variation in the temperature has been given. The global and local chemical reactivity descriptors have been calculated, from which nucleophilicity and electrophilicity of the given atomic sites in the molecule can be known.

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13

Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. "Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs." Molecules 24, no. 18 (2019): 3312. http://dx.doi.org/10.3390/molecules24183312.

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A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicte

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14

Shweta, Eram Khan, Poonam Tandon, Purnima Bharti, Padam Kumar, and Rakesh Maurya. "Experimental and quantum chemical studies on the structure and vibrational spectra of cearoin (a neoflavonoid)." Canadian Journal of Physics 95, no. 10 (2017): 905–15. http://dx.doi.org/10.1139/cjp-2016-0847.

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In the present investigation, the natural product cearoin is studied by both experimental and theoretical methods. It is classified as a family of neoflavonoid and is widely used as a local anti-inflammatory, antibiotic, and antiallergic substance. To obtain detailed information about the discussed molecule, a number of experiments have been performed by various techniques including infrared, Raman, and ultraviolet–visible spectroscopy. Quantum chemical calculations were also performed for a clear interpretation and analysis of the results. HOMO–LUMO energy band gap gives a valuable understand

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15

KONE, Mamadou Guy-Richard, Georges Stéphane DEMBELE, Bafétigué OUATTARA, Adama NIARE, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory." Der Pharma Chemica 15, no. 2 (2023): 10. https://doi.org/10.5281/zenodo.13318790.

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This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. The study of the boundary molecular orbitals, including the energy gap (ΔE), electronegativity (c), chemical hardness (η) and electrophilicity index (ω) provided a better overview of the molecular properties. Thus, the compounds ITS 1 and ITS 4 which have t

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16

Mamadou, Guy-Richard KONE, and Stéphane DEMBELE Georges. "Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory." DER PHARMA CHEMICA 15, no. 2 (2023): 10. https://doi.org/10.4172/0975-413X.15.2.1-10.

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This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. The study of the boundary molecular orbitals, including the energy gap (ΔE), electronegativity (c), chemical hardness (η) and electrophilicity index (ω) provided a better overview of the molecular properties. Thus, the compounds ITS 1 and ITS 4 which have t

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17

KONE, Mamadou Guy-Richard, Georges Stéphane DEMBELE, Bafétigué OUATTARA, Adama NIARE, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory." Der Pharma Chemica 15, no. 2 (2023): 10. https://doi.org/10.5281/zenodo.10934660.

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This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. The study of the boundary molecular orbitals, including the energy gap (ΔE), electronegativity (c), chemical hardness (η) and electrophilicity index (ω) provided a better overview of the molecular properties. Thus, the compounds ITS 1 and ITS 4 which have t

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18

Monzón-Bensojo, Jesús Francisco, Manuel A. Flores-Hidalgo, and Diana Barraza-Jiménez. "Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis." International Journal of Photoenergy 2019 (April 2, 2019): 1–17. http://dx.doi.org/10.1155/2019/7432848.

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Geometrical and electronic properties of the main photosynthetic pigments in higher plants such as chlorophylls and xanthophylls were studied to find potential candidates that were able to participate in an eventual zeolite-dye artificial antenna. CRDFT (chemical reactivity density functional theory) and TD-DFT (time-dependent DFT) methods were employed in ground-state and excited-state calculations, respectively. The evaluated electronic properties at the gas phase included (a) energies such as HOMO-LUMO band gap (H-L, ranging from 2.168 to 2.504 eV), adiabatic ionization potential (I, rangin

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19

MacDougall, Preston J., and Richard F. W. Bader. "Atomic properties and the reactivity of carbenes." Canadian Journal of Chemistry 64, no. 8 (1986): 1496–508. http://dx.doi.org/10.1139/v86-246.

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The properties of the atoms in a number of substituted carbenes and silylene provide an understanding of the relative stabilities of their lowest lying singlet and triplet states and of their differing chemical reactivities. The theory of atoms in molecules defines all of an atom's properties, including its energy. In this research one finds that the methylenic carbon or silicon atom is energetically most stable in the triplet state of each system, while the ligands are most stable in the corresponding singlet state. It is also found that the average electron populations of the carbon and sili

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20

Costa, Marlene, Fátima Paiva-Martins, Sonia Losada-Barreiro, and Carlos Bravo-Díaz. "Modeling Chemical Reactivity at the Interfaces of Emulsions: Effects of Partitioning and Temperature." Molecules 26, no. 15 (2021): 4703. http://dx.doi.org/10.3390/molecules26154703.

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Bulk phase chemistry is hardly ever a reasonable approximation to interpret chemical reactivity in compartmentalized systems, because multiphasic systems may alter the course of chemical reactions by modifying the local concentrations and orientations of reactants and by modifying their physical properties (acid-base equilibria, redox potentials, etc.), making them—or inducing them—to react in a selective manner. Exploiting multiphasic systems as beneficial reaction media requires an understanding of their effects on chemical reactivity. Chemical reactions in multiphasic systems follow the sam

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21

BERTOLINI, J. C. "LOCAL ORDER AT THE SURFACE OF BINARY ALLOYS IN RELATION TO THEIR CHEMICAL REACTIVITY." Surface Review and Letters 03, no. 05n06 (1996): 1857–68. http://dx.doi.org/10.1142/s0218625x96002783.

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The behavior of binary alloys with respect to catalysis can be understood in terms of the geometric “ensemble effect” and/or the electronic “ligand effect.” For understanding, one has consequently to know precisely the local concentration and arrangement of both components at the very surface (in contact with the reactants), and also in the sublayers which influence electronically the outer atoms. Two kinds of well-defined surface are considered: binary alloys and well-controlled deposits of a given metal on a foreign metallic substrate. After a brief description of the driving forces for surf

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22

Zamora, P. P. Zamora. "Theoretical study of Aniline-Thiophene based Polymers." JOURNAL OF ADVANCES IN CHEMISTRY 6, no. 2 (2017): 982–89. http://dx.doi.org/10.24297/jac.v6i2.6582.

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In this work, two kinds of novel thiophene-aniline polymers, were studied through theoretical protocols in order to find new insights about the polymerization mechanism, the chemical structure and optical properties exhibited by this kind of conducting materials. The dual descriptorâ€”a local reactivity descriptor derived from conceptual density functional theoryâ€” and the condensed electrophilic Fukui index were used to describe the most probable sites of polymerization. Frontier orbitals energies were calculated to predict the band gap of both polymeric films. All results demonstrated how t

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Evich, Marina, Alexander M. Spring-Connell, and Markus W. Germann. "Impact of modified ribose sugars on nucleic acid conformation and function." Heterocyclic Communications 23, no. 3 (2017): 155–65. http://dx.doi.org/10.1515/hc-2017-0056.

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AbstractThe modification of the ribofuranose in nucleic acids is a widespread method of manipulating the activity of nucleic acids. These alterations, however, impact the local conformation and chemical reactivity of the sugar. Changes in the conformation and dynamics of the sugar moiety alter the local and potentially global structure and plasticity of nucleic acids, which in turn contributes to recognition, binding of ligands and enzymatic activity of proteins. This review article introduces the conformational properties of the (deoxy)ribofuranose ring and then explores sugar modifications a

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24

Miyanaga, Takafumi. "Local Structure and Dynamics of Functional Materials Studied by X-ray Absorption Fine Structure." Symmetry 13, no. 8 (2021): 1315. http://dx.doi.org/10.3390/sym13081315.

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X-ray absorption fine structure (XAFS) is a powerful technique used to analyze a local electronic structure, local atomic structure, and structural dynamics. In this review, I present examples of XAFS that apply to the local structure and dynamics of functional materials: (1) structure phase transition in perovskite PbTiO3 and magnetic FeRhPd alloys; (2) nano-scaled fluctuations related to their magnetic properties in Ni–Mn alloys and Fe/Cr thin films; and (3) the Debye–Waller factors related to the chemical reactivity for catalysis in polyanions and ligand exchange reaction. This study shows

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Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. "Exploring the Chemical and Pharmaceutical Potential of Kapakahines A–G Using Conceptual Density Functional Theory-Based Computational Peptidology." Computation 13, no. 5 (2025): 111. https://doi.org/10.3390/computation13050111.

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Kapakahines A–G are natural products isolated from the marine sponge Carteriospongia sp., characterized by complex molecular architectures composed of fused rings and diverse functional groups. Preliminary studies have indicated that some of these peptides may exhibit cytotoxic and antitumor activities, which has prompted interest in further exploring their chemical and pharmacokinetic properties. Computational chemistry—particularly Conceptual Density Functional Theory (CDFT)-based Computational Peptidology (CP)—offers a valuable framework for investigating such compounds. In this study, the

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26

Szoszkiewicz, Robert. "Local Interactions of Atmospheric Oxygen with MoS2 Crystals." Materials 14, no. 20 (2021): 5979. http://dx.doi.org/10.3390/ma14205979.

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Thin and single MoS2 flakes are envisioned to contribute to the flexible nanoelectronics, particularly in sensing, optoelectronics and energy harvesting. Thus, it is important to study their stability and local surface reactivity. Their most straightforward surface reactions in this context pertain to thermally induced interactions with atmospheric oxygen. This review focuses on local and thermally induced interactions of MoS2 crystals and single MoS2 flakes. First, experimentally observed data for oxygen-mediated thermally induced morphological and chemical changes of the MoS2 crystals and si

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Batteas, James. "(Invited) The Influence of Substrate Structure, Chemistry, and Mechanical Distortions on the Optical, Electronic and Tribological Properties of Graphene and MoS₂." ECS Meeting Abstracts MA2025-01, no. 15 (2025): 1156. https://doi.org/10.1149/ma2025-01151156mtgabs.

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With the ability to ready isolate two-dimensional (2D) structures demonstrated over the past two decades for a range of materials, such as graphene and MoS2, there has been significant interest for use in their use in applications ranging from energy storage to optoelectronic devices, as tribological coatings and as catalysts. Central toward the use of 2D materials in these applications, however, is the need to be to be able to control their chemical, mechanical, and electronic properties, which due to their atomically thin nature, are often found to be strongly influenced by their interaction

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Rasmussen, Jesper Toft, Tue Gunst, Peter Bøggild, Antti-Pekka Jauho, and Mads Brandbyge. "Electronic and transport properties of kinked graphene." Beilstein Journal of Nanotechnology 4 (February 15, 2013): 103–10. http://dx.doi.org/10.3762/bjnano.4.12.

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Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15%) for realistic radii of curvature (≈20 Å) and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines, a

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Wissink, Martin L., Scott J. Curran, Greg Roberts, Mark PB Musculus, and Christine Mounaïm-Rousselle. "Isolating the effects of reactivity stratification in reactivity-controlled compression ignition with iso-octane and n-heptane on a light-duty multi-cylinder engine." International Journal of Engine Research 19, no. 9 (2017): 907–26. http://dx.doi.org/10.1177/1468087417732898.

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Reactivity-controlled compression ignition (RCCI) is a dual-fuel variant of low-temperature combustion that uses in-cylinder fuel stratification to control the rate of reactions occurring during combustion. Using fuels of varying reactivity (autoignition propensity), gradients of reactivity can be established within the charge, allowing for control over combustion phasing and duration for high efficiency while achieving low NOx and soot emissions. In practice, this is typically accomplished by premixing a low-reactivity fuel, such as gasoline, with early port or direct injection, and by direct

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Juan, S. Gómez-Jeria, Robles-Navarro Andrés, and Soto-Martínez Valeria. "Quantum Chemical Analysis of the relationships between electronic structure and dopamine D1 and D5 receptor binding affinities in a series of 1-phenylbenzazepines." Chemistry Research Journal 6, no. 6 (2021): 128–44. https://doi.org/10.5281/zenodo.12091093.

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<strong>Abstract </strong>The Klopman-Peradejordi-Gómez QSAR equation was employed for searching formal quantitative relationships between the electronic structures of a group of 1-phenylbenzazepines and their affinities for the dopamine D<sub>1</sub> and D<sub>5</sub> receptors. The electronic structure was calculated with the Gaussian 16 software after a full geometry optimization. A linear multiple regression analysis was carried out by using the common skeleton approach and 20 local atomic reactivity indices per atom. Statistically significant relationships were found for both cases

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Kobayashi, Yoji, Yoshihiro Tsujimoto, and Hiroshi Kageyama. "Property Engineering in Perovskites via Modification of Anion Chemistry." Annual Review of Materials Research 48, no. 1 (2018): 303–26. http://dx.doi.org/10.1146/annurev-matsci-070317-124415.

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Perovskite-type oxides have proven to be a versatile class of compounds with systematic study of their structure and various properties. Further structural variations and properties can be added by adding a second anionic species other than oxide, such as hydride, fluoride, nitride, or others. The different charge, covalency, size, and new modes of local coordination offer convenient ways to further control carrier doping, magnetism, conductivity, and even chemical reactivity. In this review we examine the recent work concerning various mixed-anion perovskites and conclude with potential new d

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Chaudhary, M. K., P. Prajapati, and B. D. Joshi. "Quantum Chemical Calculation and DFT Study of Sitagliptin: Insight from Computational Evaluation and Docking Approach." Journal of Nepal Physical Society 6, no. 1 (2020): 73–83. http://dx.doi.org/10.3126/jnphyssoc.v6i1.30553.

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This study aims to explore the structural and chemical behavior of sitagliptin using density functional theory (DFT). The chemical reactivity has been studied in terms of MEP, HOMO-LUMO energy gap, Hirshfeld charge, and global and local reactivity descriptors. Thermodynamic parameters like entropy, enthalpy and specific heat capacity and, nonlinear optical (NLO) properties have been analysed. Higher value of the first hyperpolarizability than that of urea show its potential use as NLO material. Intra-molecular Hydrogen bonding and topological parameters at the bond critical point (BCP) of titl

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Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. "Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology." Marine Drugs 18, no. 9 (2020): 478. http://dx.doi.org/10.3390/md18090478.

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This work presents the results of a computational study of the chemical reactivity and bioactivity properties of the members of the theopapuamides A-D family of marine peptides by making use of our proposed methodology named Computational Peptidology (CP) that has been successfully considered in previous studies of this kind of molecular system. CP allows for the determination of the global and local descriptors that come from Conceptual Density Functional Theory (CDFT) that can give an idea about the chemical reactivity properties of the marine natural products under study, which are expected

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Hamers, R. J., U. K. Kohler, and J. E. Demuth. "Probing nucleation and growth phenomena on silicon surfaces by scanning tunneling microscopy/spectroscopy." Proceedings, annual meeting, Electron Microscopy Society of America 48, no. 4 (1990): 406–7. http://dx.doi.org/10.1017/s0424820100175168.

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Nucleation and growth processes at surfaces are determined by a complex interplay between surface diffusion and adsorption at terraces, step edges, and defects. Localized defects strongly affect both the electronic properties of the surfaces as well as their reactivity, therby affecting nucleation and growth. Reconstruction of seminconductor surfaces further complicates the picture, by providing various types of inequivalent adsorption sites even on “perfect” surfaces. In an effort to understand these processes at the atomistic level, we have used scanning tunneling microscopy to probe the epi

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M. I, El-Sharif, Alyamani A. A, and Mutasim A. A. "Lime –Metakaolin Interaction." FES Journal of Engineering Sciences 9, no. 2 (2021): 21–27. http://dx.doi.org/10.52981/fjes.v9i2.672.

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The standard mix ratio of lime: pozzolana specified by all standards is 1:2 by weight to produce lime pozzolan cement (LPC) with the minimum required strength of 4 MPa. This ratio may be affected by many factors such as the quality of lime and pozzolana, in adition to the quantity of amorphous silica in pozzolana. In this paper a local kaolin and lime were investigated for their chemical, physical, mineralogical, and thermal properties, using various techniques such as XRF, DTG/DSC, and XRD. The produced metakaolin (MK) and hydrated lime (CH) were first tested for their reactivity, then differ

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Bakheit, Ahmed H., Mohamed W. Attwa, Adnan A. Kadi, and Hamad M. Alkahtani. "Structural Analysis and Reactivity Insights of (E)-Bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy) Furan-2(5H)-one: A Combined Approach Using Single-Crystal X-ray Diffraction, Hirshfeld Surface Analysis, and Conceptual Density Functional Theory." Crystals 13, no. 9 (2023): 1313. http://dx.doi.org/10.3390/cryst13091313.

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This study presents a comprehensive exploration of the structure–reactivity relationship of (E)-3-bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy)furan-2(5H)-one. The study embarked on an in-depth investigation into the solid-state crystal structure of this organic compound, employing computational Density Functional Theory (DFT) and related methodologies, which have not extensively been used in the examination of such compounds. A single-crystal X-ray diffraction (SCXRD) analysis was initially performed, supplemented by a Hi

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Anindita, Ghosh, Banerji Avijit та Banerji Julie. "DFT studies on structure and spectroscopic properties of α,β-unsaturated ester dipolarophiles; Application in prediction of their reactivities with C-phenyl-N-methyl nitrone". Journal of Indian Chemical Society 93, April 2016 (2016): 359–71. https://doi.org/10.5281/zenodo.5592329.

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Centre of Advanced Studies on Natural Products including Synthesis, Department of Chemistry, University College of Science and Technology, Kolkata-700 009, India <em>E-mail</em> : ablabcu@yahoo.co.uk; banerjijulie@yahoo.com <em>Manuscript received 06 September 2015, accepted 06 January 2016</em> The optimized geometries, electrostatic potential maps, FMO energies, electronic chemical potentials, chemical hardness, chemical softness, global and local electrophilicity indices and Fukui indices of a number of α<em>,</em>β-unsaturated esters have been calculated at DFT/B3LYP/6

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Rodríguez-Jiménez, Sergio, Santiago Duarte-Aranda, and Gonzalo Canché-Escamilla. "Chemical composition and thermal properties of tropical wood from the Yucatán dry forests." BioResources 14, no. 2 (2019): 2651–66. http://dx.doi.org/10.15376/biores.14.2.2651-2666.

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Six different species of dry forest trees were collected, and their chemical compositions and thermal properties were determined. Three of the six species (Senegalia gaumeri, Havardia albicans, and Lysiloma latisiliquum) were chosen due to their high preference as firewood in local communities, while the remaining three species (Croton glabellus, Lonchocarpus yucatanensis, and Neomillspaughia emarginata) were chosen because of their abundance at the sampling site. The chemical compositions were consistent with the composition of tropical woods reported in previous literature, with an ash conte

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Metaxa, Eleni D. "Elucidation of the Local Character of Chemical Reactivity through the Time-Resolved Chromatographic Analysis of Local Molecular Properties of Gaseous Molecules Adsorbed on Solid Surfaces." Journal of Physical Chemistry C 115, no. 51 (2011): 25389–412. http://dx.doi.org/10.1021/jp2089824.

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Wu, Aiying, and P. M. Vilarinho. "Nanostructure Analysis of Sol-gel PZT Thin Films Derived from Different Chemical Routes." Microscopy and Microanalysis 15, S3 (2009): 53–54. http://dx.doi.org/10.1017/s1431927609990729.

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AbstractLead zirconate - lead titanate (PZT) materials are commercially important piezoelectric and ferroelectrics in a wide range of applications, such as data storage (dynamic access and ferroelectric random access memories) and sensing and actuating devices. PZT with the morphotropic phase boundary composition offers the highest piezoelectric response and at the present there are no fullydeveloped alternative materials to PZT. The importance of PZT associated with the continuous requirements of device miniaturization, imposes the development of high quality PZT thin films with optimized pro

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Tigori, Mougo André, Aboudramane Koné, N’guadi Blaise Allou, et al. "2-(4-fluorobenzyl)Chromeno[2,3-c]Pyrozol-3(2H)-One as Copper Corrosion Inhibitor in HNO3: Gravimetric and Quantum Chemical Investigation Methods." Asian Journal of Chemical Sciences 14, no. 5 (2024): 100–113. http://dx.doi.org/10.9734/ajocs/2024/v14i5327.

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The use of organic compounds as corrosion inhibitors has become a principal means of protecting metal equipment in industrial applications. This work therefore set out to evaluate the inhibiting properties of 2-(4-fluorobenzyl)chromeno[2,3-c] pyrozol-3(2H)-one for copper corrosion in 1M nitric acid solution. These properties were investigated using gravimetric method and quantum chemical calculations. Inhibition efficiency increased with temperature, inhibitor concentration and immersion time. Adsorption of this molecule on copper surface occurs according to Langmuir isotherm, while the thermo

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Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. "Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint." Computation 7, no. 3 (2019): 52. http://dx.doi.org/10.3390/computation7030052.

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A methodology based on concepts that arose from Density Functional Theory (CDFT) was chosen for the calculation of global and local reactivity descriptors of the Seragamide family of marine anticancer peptides. Determination of active sites for the molecules was achieved by resorting to some descriptors within Molecular Electron Density Theory (MEDT) such as Fukui functions. The pKas of the six studied peptides were established using a proposed relationship between this property and calculated chemical hardness. The drug likenesses and bioactivity properties of the peptides considered in this

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Gul, Melek, and Serpil Eryılmaz. "Synthesis, Antioxidant Activity and Theoretical Investigation of Isoxazolines Derivatives of Monoterpenoids." Letters in Organic Chemistry 16, no. 6 (2019): 501–10. http://dx.doi.org/10.2174/1570178616666181226154540.

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The 3+2 cycloaddition reactions are important to generate five-membered heterocyclic compounds as well as altering biological activity effects based on structure. In the study, we synthesized new isoxazoline derivatives of different monoterpenoids and examined the structure analysis using spectroscopical analysis methods, reveal changes in the theoretical analysis related to the biological activity. These new compounds exhibit antioxidant activities; DPPH radical scavenging, ferric reducing, metal chelating activities which are significantly higher than the related commercial monoterpenoids. T

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Kavitha, T., and G. Velraj. "Structural, spectroscopic (FT-IR, FT-Raman, NMR) and computational analysis (DOS, NBO, Fukui) of 3,5-dimethylisoxazole and 4-(chloromethyl)-3,5-dimethylisoxazole: A DFT study." Journal of Theoretical and Computational Chemistry 15, no. 05 (2016): 1650039. http://dx.doi.org/10.1142/s0219633616500395.

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The theoretical and computational analysis of two isoxazole derivatives 3,5-dimethylisoxazole and 4-chloromethyl-3,5-dimethylisoxazole were carried out along with some of the experimental evidences. The density functional theory calculations of these compounds were done with DFT/B3LYP/6-31+G(d,p) basis set using Gaussian 09 software. From the DFT calculations, the optimization geometry, vibrational analysis, electronic properties, local reactivity descriptors, natural bond orbitals, and other structural properties of the title compounds were elucidated. The chemical shifts of every C and H ato

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Bakheit, Ahmed H., Mohamed W. Attwa, Adnan A. Kadi, Hazem A. Ghabbour, and Hamad M. Alkahtani. "Exploring the Chemical Reactivity, Molecular Docking, Molecular Dynamic Simulation and ADMET Properties of a Tetrahydrothienopyridine Derivative Using Computational Methods." Crystals 13, no. 7 (2023): 1020. http://dx.doi.org/10.3390/cryst13071020.

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This study investigates the crystal structure, physicochemical properties, and pharmacokinetic profile of Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (EAMT) as a potential therapeutic agent. The crystal structure was analyzed using Hirshfeld surface analysis in conjunction with the quantum theory of atoms in molecules (QT-AIM). Non-covalent interactions were evaluated through reduced-density gradient reduction, revealing that the EAMT crystal is stabilized by hydrogen bonds between EAMT molecules in the crystal and between EAMT molecules and water molecules. Th

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El Kalai, Fouad, Christina Susan Abraham, Sevgi Kansiz, et al. "Synthesis, Crystal Structure, and Computational Investigations of 2-(2-(4-Fluorophenyl)-2-oxoethyl)-6-methyl-5-(4-methylbenzyl)pyridazin-3(2H)-one as Antiviral Agent." Crystals 13, no. 7 (2023): 1098. http://dx.doi.org/10.3390/cryst13071098.

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The aim of this work was to scrutinize the physiochemical properties of a new pyridazin-3(2H)-one derivative with potential pharmaceutical effectiveness via density functional theory (DFT) and molecular docking analysis. The compound 2-(2-(4-fluorophenyl)-2-oxoethyl)-6-methyl-5-(4-methylbenzyl)pyridazin-3(2H)-one (FOMMP) was synthesized and characterized by FT-IR, UV-Vis, 1H-NMR, 13C-NMR, ESI-MS, and single-crystal XRD analysis. In addition, the geometrical structure of the molecule was analyzed. Frontier molecular orbital (FMO) analysis showed a low energy gap that suggests the chemical react

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KONE, Mamadou Guy-Richard, Lamoussa OUATTARA, Kouakou Nobel N’GUESSAN, Georges Stéphane DEMBELE, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Theoretical Study of the Stability and Chemical Reactivity of a Series of Dihydropyrazoles with Antiproliferative Activities." Chemical Science International Journal 33, no. 6 (2024): 102–13. http://dx.doi.org/10.9734/csji/2024/v33i6929.

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In recent years, the number of cancer cases are increasing particularly that of prostate. In this work, we were interested in anticipating dihydropyrazole-cancer cell interactions and their anti-prostatic activity by studying the chemical reactivity and stability of a series of six dihydropyrazole compounds. This study was carried out on six molecules from a series of antiproliferative dihydropyrazoles (DP) substituted by halogens and cyclic molecules, using density functional theory at the B3LYP/6-31+G (d,p) level. Obtained at 298 K thermodynamic formation parameters confirm the formation and

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Kim, Jaewon, Alan Jiwan Yun, Kyeu Yoon Sheem, and Byungwoo Park. "Identifying the Association between Surface Heterogeneity and Electrochemical Properties in Graphite." Nanomaterials 11, no. 7 (2021): 1813. http://dx.doi.org/10.3390/nano11071813.

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Graphite materials for commercial Li-ion batteries usually undergo special treatment to control specific parameters such as particle size, shape, and surface area to have desirable electrochemical properties. Graphite surfaces can be classified into basal and edge planes in the aspect of the structure of carbons, with the existing defect sites such as functional groups and dislocations. The solid-electrolyte interphase (SEI) mostly forms at the edge plane and defect sites, as Li-ions only intercalate through these non-basal planes, whereas the electrochemical properties of graphite largely dep

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Urakova, Natalia A. "Temperature, osmotic and acidic activity of infusion solutions as an integral part of their mechanism of action." Reviews on Clinical Pharmacology and Drug Therapy 19, no. 2 (2021): 175–82. http://dx.doi.org/10.17816/rcf192175-182.

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A review of the literature shows that the physical-chemical properties of infusion solutions can be an integral part of the mechanism of their local action on the routes of administration. This new scientific and practical direction in clinical pharmacology was born at the end of the 20th century in Russia. Initially, it was found that isotonic solutions of glucose, mannitol, and sodium chloride with different temperatures have different local effects on the metabolism and viability of isolated biological objects such as mitochondria and blood plasma. At the same time, it was shown that increa

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Tamanna, Nafisa, and Rabin Tuladhar. "Sustainable Use of Recycled Glass Powder as Cement Replacement in Concrete." Open Waste Management Journal 13, no. 1 (2020): 1–13. http://dx.doi.org/10.2174/1874347102013010001.

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Aims: This paper introduces a sustainable way of using Recycled Glass Powder (RGP) as a cement replacement in concrete. Background: In Australia, almost one million tons of glass waste is collected annually for recycling purpose. However, the inconsistency in chemical composition and the presence of impurities make glass recycling process difficult. Besides, the lack of local recycling plants coupled with high transportation costs makes the recycling process expensive. Objective: For the successful use of recycled glass in concrete for industrial applications, it is therefore, important to cha

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