Results 231 to 240 of about 239,615 (282)

Macroscopic quantum effects in the brain: new insights into the fundamental principle underlying conscious processes. [PDF]

Front Hum Neurosci
Keppler J.
europepmc   +1 more source

Protonation-Enhanced Energy Transfer in Xanthorhodopsin Kin4B8. [PDF]

J Phys Chem Lett
Fujimoto KJ, Tsuzuki YA, Konno M, Nagata T, Murakami R, Inoue K, Yanai T.   +6 more
europepmc   +1 more source

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Conceptual Density Functional Theory

Chemical Reviews, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul, De Proft, Frank, Langenaeker, Wilfried   +2 more
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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.
Ranita Pal, Pratim Kumar Chattaraj
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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
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A systematic computational study of acridine derivatives through conceptual density functional theory

Molecular Diversity, 2022
A detailed computational analysis of acridine derivatives viz. acridone, 9-amino acridine hydrochloride hydrate, proflavin, acridine orange and acridine yellow is done in terms of conceptual density functional theory (CDFT). CDFT-based global descriptors-ionization potential, electron affinity, HOMO-LUMO gap, hardness, softness, electronegativity and ...
Prabhat Ranjan, Brotati Chakraborty, Tanmoy Chakraborty   +2 more
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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
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New Link between Conceptual Density Functional Theory and Electron Delocalization

The 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
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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
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