Results 241 to 250 of about 239,615 (282)

Density Functional Theory: From Conceptual Level Toward Practical Functionality

2018
Density Functional Theory (DFT), the most productive and attractive method of computational chemistry in the last decades, a beacon expected to endure for a long time, is discussed in this chapter in terms of its conceptual and practical sides. After introducing the historical roots of DFT, the proofs of the founding Hohenberg–Kohn theorems are exposed.
Fanica Cimpoesu, Mihai V. Putz
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Structure, Spectroscopy, and Reactivity Properties of Porphyrin Pincers:  A Conceptual Density Functional Theory and Time-Dependent Density Functional Theory Study

The Journal of Physical Chemistry A, 2007
Porphyrin and pincer complexes are both important categories of compounds in biological and catalytic systems. The idea to combine them is computationally investigated in this work. By employment of density functional theory (DFT), conceptual DFT, and time-dependent DFT approaches, structure, spectroscopy, and reactivity properties of porphyrin pincers
Ying, Huang, Aiguo, Zhong, Chunying, Rong, Xiaoming, Xiao, Shubin, Liu   +4 more
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Conceptual Density Functional Theory

2009
Theory of Chemical Reactivity" P.K.Chattareaj Editor, Taylor and Francis ...
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Conceptual density functional theory study on dichloropyridines as ambiphilic molecules

Structural Chemistry, 2010
Conceptual density functional theory (CDFT) has been employed to compare the electrophilic and nucleophilic characters of the given atomic sites in the complete series of dichloropyridines (DCPs) as ambiphilic molecules. Ambiphilic molecules can act either as electrophiles or as nucleophiles, depending on the reaction partner.
Afshan Mohajeri, Mojtaba Alipour
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Conceptual density functional theory for electron transfer and transport in mesoscopic systems

Phys. Chem. Chem. Phys., 2017
Molecular and supramolecular systems are essentially mesoscopic in character. The electron self-exchange, in the case of energy fluctuations, or electron transfer/transport, in the case of the presence of an externally driven electrochemical potential, between mesoscopic sites is energetically driven in such a manner where the electrochemical ...
Paulo R. Bueno, David A. Miranda
openaire   +3 more sources

Spin-Polarized Conceptual Density Functional Theory from the Convex Hull

Journal of Chemical Theory and Computation
We present a new, nonarbitrary, internally consistent, and unambiguous framework for spin-polarized conceptual density-functional theory (SP-DFT). We explicitly characterize the convex hull of energy, as a function of the number of electrons and their spin, as the only accessible ground states in spin-polarized density functional theory.
Michelle Richer, Farnaz Heidar-Zadeh, Mar Ríos-Gutiérrez, Xiaotian Derrick Yang, Paul W. Ayers   +4 more
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Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study

Molecular Physics, 2017
Corannulene is an interesting yet special molecule, which has witnessed widespread applications.
Youer Deng, Donghai Yu, Xiaofang Cao, Lianghong Liu, Chunying Rong, Tian Lu, Shubin Liu   +6 more
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Systematic treatment of spin-reactivity indicators in conceptual density functional theory

Theoretical Chemistry Accounts, 2016
The spin-resolved conceptual density functional theory is presented, emphasizing the finite-difference approximations for spin-reactivity indicators and especially the spin-hardness. We derive simple approximations for these spin-reactivity indicators in terms of Kohn–Sham orbital energies and discuss their accuracy and validity.
Ramón Alain Miranda-Quintana, Paul W. Ayers   +1 more
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Conceptual density functional theory–based applications in extraction studies

Conceptual density functional theory (CDFT) introduced by Parr and coworkers is widely used by theoretical and computational chemists for global and local reactivity analysis of the chemical systems. Popular electronic structure rules introduced in the scope of CDFT such as maximum hardness, minimum polarizability, minimum electrophilicity, and minimum
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Conceptual density functional theory and aromaticity

2021
Debesh R. Roy, Pratim K. Chattaraj
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