Conceptual Density Functional Theory and Its Application in the Chemical Domain
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Published By Apple Academic Press

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Tautomerism and Density Functional Theory

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-13 ◽

2018 ◽

pp. 325-341

Author(s):

Zaki S. Safi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory

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Calculation of Proton Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High Level Density Functional Theory

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-12 ◽

2018 ◽

pp. 297-323

Author(s):

zaki S. Safi ◽

Walaa Fares

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Proton Affinity ◽

Density Functional ◽

Level Density ◽

Functional Theory ◽

Polyfunctional Compounds ◽

High Level

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A Statistical Perspective on Molecular Similarity

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-10 ◽

2018 ◽

pp. 265-275

Author(s):

Farnaz Heidar-Zadeh ◽

Paul W. Ayers ◽

Ramon Carbo-Dorca

Keyword(s):

Molecular Similarity

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The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-1 ◽

2018 ◽

pp. 1-14

Author(s):

Nazmul Islam

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conceptual Density Functional Theory ◽

Functional Theory

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Grand-Canonical Interpolation Models

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-4 ◽

2018 ◽

pp. 61-88 ◽

Cited By ~ 4

Author(s):

Ramón Alain Miranda-Quintana ◽

Paul W. Ayers

Keyword(s):

Grand Canonical

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Density Functional Theory for Chemical Reactivity

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-2 ◽

2018 ◽

pp. 15-44 ◽

Cited By ~ 6

Author(s):

Ramon Alain Miranda-Quintana

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Reactivity ◽

Functional Theory

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Conceptual Density Functional Theory and its Application to Corrosion Inhibition Studies

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-7 ◽

2018 ◽

pp. 195-216 ◽

Cited By ~ 1

Author(s):

Ime Bassey Obot ◽

Savaş Kaya ◽

Cemal Kaya

Keyword(s):

Density Functional Theory ◽

Corrosion Inhibition ◽

Density Functional ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Inhibition Studies

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Ionization Energies of Atoms of 103 Elements of Periodic Table Using Semiemprical and DFT Methods

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-14 ◽

2018 ◽

pp. 343-360

Author(s):

Nazmul Islam ◽

Savaş Kaya ◽

Dulal C. Ghosh

Keyword(s):

Periodic Table ◽

Dft Methods ◽

Ionization Energies

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Failures of Embedded Cluster Models For pKa Shifts Dominated by Electrostatic Effects

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-9 ◽

2018 ◽

pp. 251-263

Author(s):

Ahmed A. K. Mohammed ◽

Steven K. Burger ◽

Paul W. Ayers

Keyword(s):

Cluster Models ◽

Electrostatic Effects ◽

Pka Shifts

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Chemical Equalization Principles and Their New Applications

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-5 ◽

2018 ◽

pp. 89-144

Author(s):

Sava§ Kaya ◽

Cemal Kaya ◽

Ime Bassey Obot

Keyword(s):

New Applications

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Conceptual Density Functional Theory and Its Application in the Chemical DomainLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Apple Academic Press

Tautomerism and Density Functional Theory

Calculation of Proton Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High Level Density Functional Theory

A Statistical Perspective on Molecular Similarity

The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness

Grand-Canonical Interpolation Models

Density Functional Theory for Chemical Reactivity

Conceptual Density Functional Theory and its Application to Corrosion Inhibition Studies

Ionization Energies of Atoms of 103 Elements of Periodic Table Using Semiemprical and DFT Methods

Failures of Embedded Cluster Models For pKa Shifts Dominated by Electrostatic Effects

Chemical Equalization Principles and Their New Applications

Conceptual Density Functional Theory and Its Application in the Chemical Domain
Latest Publications