Results 251 to 260 of about 11,211,103 (281)

Conceptual density functional theory in drug discovery: an overview

Journal of Molecular Modeling
As a development from Density Functional Theory, Conceptual Density Functional Theory (CDFT) has emerged as a valuable complementary approach in modern drug discovery. Both global and local chemical reactivity descriptors within the framework of CDFT have made it easier to study chemical reactions and how drugs affect their targets. They aid to predict
Hemangini Rohit, Hiteshi Tandon
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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
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Conceptual Density Functional Theory

2009
Theory of Chemical Reactivity" P.K.Chattareaj Editor, Taylor and Francis ...
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A Conceptual Density Functional Theory-Based Maximum Nucleophilicity Principle

The Journal of Physical Chemistry A
We introduce a variational formulation of nucleophilicity within the framework of conceptual density functional theory (CDFT), thus proposing a maximum nucleophilicity principle (MNP), in formal analogy to the established minimum electrophilicity principle (MEP).
Aroule, Olivier, Morell, Christophe, Chermette, Henry, Hoffmann, Guillaume   +3 more
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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 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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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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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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Conceptual density functional theory and aromaticity

2021
Debesh R. Roy, Pratim K. Chattaraj
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