Results 241 to 250 of about 11,211,103 (281)

Structural, electronic, and gas adsorption properties of Ni _<i>n</i> (<i>n</i> = 1-20) atomic clusters. [PDF]

RSC Adv
Mohammadi MD, Patsalidis N, Bhowmick S, Harmandaris VA, Biskos G.   +4 more
europepmc   +1 more source

Zn²⁺-induced electronic polarization and local reactivity in melanin-like dopamine oligomers: a DFT study. [PDF]

J Mol Model
Dionizio JP, Souza-Silva HR, Teixeira JVU, Gomes OP, Bégué D, Lisboa-Filho PN, Batagin-Neto A.   +6 more
europepmc   +1 more source

Chemical reactivity from a conceptual density functional theory perspective

Journal of the Indian Chemical Society, 2021
Abstract Chemical reactivity is discussed in terms of various conceptual density functional theory based global and local reactivity descriptors like electronegativity, chemical hardness and softness (and their local variants), chemical potential, polarizability, Fukui functions, and local philicity.
Pratim Kumar Chattaraj, Ranita Pal
exaly   +3 more sources

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Conceptual Density Functional Theory

Chemical Reviews, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
W Langenaeker
exaly   +4 more sources

New Link between Conceptual Density Functional Theory and Electron Delocalization

Journal of Physical Chemistry A, 2011
In this paper we give a new definition of the softness kernel based on the exchange-correlation density. This new kernel is shown to correspond to the change of electron fluctuation upon external perturbation, thus helping to bridge the gap between conceptual density functional theory and some tools describing electron localization in molecules.
Eduard Matito, Mihai V Putz
exaly   +3 more sources

The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory

Molecular Physics, 2015
We investigate the local polarisability or polarisability density using both a conceptual density functional theory approach based on the linear response function and time-dependent density functional theory. Using a zero frequency in the latter, we can immediately compare both approaches.
Fabiana da Pieve, Stijn Fias, Paul Geerlings   +2 more
exaly   +3 more sources

On the Application of Conceptual Density Functional Theory to Atomic and Molecular Domain

Current Physical Chemistry, 2017
Nazmul Islam
exaly   +2 more sources

Aromaticity and conceptual density functional theory

2011
Aromaticity is one of the most fascinating popular qualitative chemical concepts in chemistry1–4. Michael Faraday5 isolated benzene by distillation in 1825. He noticed that although benzene is an unsaturated compound with H : C :: 1 : 1 it is much less reactive than the related unsaturated aliphatic...
Pratim Kumar Chattaraj, Ranjita Das, Soma Duley, Santanab Giri   +3 more
openaire   +1 more source

Enzymatic Catalysis: The Emerging Role of Conceptual Density Functional Theory

The Journal of Physical Chemistry B, 2009
Experimentalists and quantum chemists are living in a different world. A wealth of theoretical enzymology-related publications is hardly known by experimentalists, and vice versa. Our aim is to bring both worlds together and to show the powerful possibilities of a multidisciplinary approach to study subtle details of complicated enzymatic processes to ...
Goedele, Roos, Paul, Geerlings, Joris, Messens   +2 more
openaire   +2 more sources

Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory

Journal of Chemical Theory and Computation, 2017
It is discussed that finite basis Density Functional Theory (DFT) calculations using a single Kohn-Sham determinant cannot reproduce, in a strict mathematical sense, the exact electron density corresponding to the same finite basis. This is because the DFT density derives from an idempotent first order density matrix, while the exact (full CI) density ...
István Mayer, Imre Pápai, Imre Bakó, Ágnes Nagy   +3 more
openaire   +2 more sources