A new scale of atomic static dipole polarizability invoking other periodic descriptors

Tandon, Hiteshi; Chakraborty, Tanmoy; Suhag, Vandana

doi:10.1007/s10910-019-01055-8

Cited by 25 publications

(8 citation statements)

References 79 publications

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“…Indeed, polarizability of S and Se are similar, both of which are significantly smaller than Te. 90 Third, the atomic polarization (i.e., atomic dipole per unit area) increases with distance from neutral axis, as evidenced for the S atom in the various monolayers. This can be attributed to the increase in stress with neutral axis distance.…”

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confidence: 84%

Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles

Kumar¹,

Codony²,

Arias³

et al. 2020

Preprint

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We calculate transversal flexoelectric coefficients along the principal directions for fifty select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, III-V, V monolayers, transition metal dichalcogenides (TMDs), Group III monochalcogenides, Group IV monochalcogenides, transition metal trichalcogenides (TMTs), and Group V chalcogenides, we perform symmetry-adapted DFT simulations to calculate the flexoelectric coefficients at practically relevant bending curvatures. We find that the materials demonstrate linear behavior and have similar coefficients along both principal directions, with values for TMTs being up to a factor of five larger than graphene. In addition, we find electronic origins for the flexoelectric effect, which increases with monolayer thickness, elastic modulus along bending direction, and sum of polarizability of constituent atoms. Graphical TOC Entry0.00 0.25 0.50 0.75 1.00 Group IV, III-V monolayers TMDs Group III mono-chalcogenides TMTs Group IV monochalcogenides Group V chalcogenides Group V monolayers Group V monolayers Monolayer groups

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mentioning

confidence: 84%

Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles

Kumar¹,

Codony²,

Arias³

et al. 2020

Preprint

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“…It has been computed theoretically as well as measured experimentally using different methods and has been employed in several applications. [32][33][34][35][36] The correlation between polarizability and electronegativity was first established by Nagle with the conjunction of s and p electrons. [28] His work has been the starting point for searching of other ways of relating polarizability with electronegativity.…”

Section: Methods Of Computationmentioning

confidence: 99%

A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach

2021

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Electronegativity (χ) is an old yet valuable concept having multidisciplinary applications. To advance the understanding of this concept, an electronegativity model has been proposed based on polarizability within the context of Floating Spherical Gaussian Orbital (FSGO) approach. The model provides atomic electronegativity scale for 120 elements. The calculated electronegativity presents marked periodicity and relates well with other electronegativity scales. Further, Electronegativity Equalization Principle is validated by the computed electronegativity data. The proposed scale has also been successfully applied to compute Fermi energy for some metal oxides. In accordance with the literature, this is the first FSGO-polarizability based model of electronegativity.

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“…For an entire molecule as well as for molecular components and substituents, reactivity, shape and binding properties are characterized by a large number of molecular and local quantities which are defined via quantum chemical methods. The most often used quantum-chemistry based descriptors are atomic charges, HOMO and LUMO energies, orbital electron densities, superdelocalizabilities, atom-atom polarizabilities, molecular polarizabilities, dipole moments, polarity indices, electronegativities, global electrophilicities, global nucleophilicities and lately global compressibilities [1,[31][32][33][34][35][36][37][38][39]. As a huge amount of precise physical data is encrypted in a number of theoretical descriptors, two key benefits appear due to their employment in the design of a training batch in a QSAR analysis.…”

Section: Quantum Chemical Descriptorsmentioning

confidence: 99%

A Concise Review on the Significance of QSAR in Drug Design

Tandon¹,

Chakraborty²,

Suhag³

2019

CBE

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Drug designing is a crucial step in the exploration of novel drugs which requires potent methodologies. One of such methodologies is Quantitative Structure Activity Relationship (QSAR) which is a widely used statistical tool that correlates the structure of a molecule to a biological activity as a function of molecular descriptors, thereby, playing an essential role in the drug designing. QSAR utilizes Density Functional Theory (DFT) based chemical descriptors for this purpose. The selection of such significant molecular descriptors from various available descriptors is the foremost challenge in a QSAR as structural descriptors are representative of the molecular characteristics accountable for the relevant activity. Recently, new QSAR approaches have been introduced which further enhance the study of the activities. Further, the constructed QSAR models also need to be tested and validated for their efficiency and practical usage. As the QSAR models are structure specific, they may not be universally applicable. However, because of their high precision and efficacy, they have a promising future in the world of drug design. This review briefly summarizes the role of descriptor based QSAR in drug design in conjunction with existing QSAR approaches and also the utility as well as constraints of this approach in drug design.

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A new scale of atomic static dipole polarizability invoking other periodic descriptors

Cited by 25 publications

References 79 publications

Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles

Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles

A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach

A Concise Review on the Significance of QSAR in Drug Design

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