External fields in conceptual density functional theory
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DOI: 10.1002/jcc.26978
Abstract: The necessity of the recent incorporation of new external variables in the context of conceptual DFT (CDFT) is discussed based on the ever‐increasing portfolio of experimental reaction conditions in the endeavor of experimentalists to synthesize… read more here.
Keywords: chemistry; density functional; external fields; fields conceptual ... See more keywords
Geometrical distortions and charge transfer in munchnöne regio‐selectivity: A conceptual density functional study
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25444
Abstract: Dipolar cycloaddition reactions involving munchnones and simple dipolarophiles provide a versatile synthetic route toward pyrrole derivatives. However, despite their widespread use, there are still debates regarding the factors governing the regio-selectivity of these reactions. In… read more here.
Keywords: density functional; regio selectivity; conceptual density; selectivity ... See more keywords
Locality and strength of intermolecular interactions in organic crystals: using conceptual density functional theory (CDFT) to characterize a highly polymorphic system
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2508-0
Abstract: Intermolecular interactions of seven polymorphs of a model organic compound were elucidated through electronic structure-based local descriptors, derived from conceptual density functional theory, and their correlations with interaction energies. Visual and statistical analyses were conducted… read more here.
Keywords: density functional; strength intermolecular; intermolecular interactions; functional theory ... See more keywords
Studies on predicting reactive sites of 3,9-diazatetraasteranes by conceptual density functional theory and experiment
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DOI: 10.1007/s11224-019-01299-9
Abstract: Theoretical studies on predicting potential reactive sites of attractive compounds are of significance, which are capable of providing deeper insight into their chemical behaviors as well as foundations for discovering new drug molecules. The 3,9-diazatetraasterane… read more here.
Keywords: density functional; sites diazatetraasteranes; studies predicting; functional theory ... See more keywords
Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms
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DOI: 10.1039/d2sc00641c
Abstract: High pressure chemistry offers the chemical community a range of possibilities to control chemical reactivity, develop new materials and fine-tune chemical properties. Despite the large changes that extreme pressure brings to the table, the field… read more here.
Keywords: pressure; density; conceptual density; pcm method ... See more keywords
Toward a better understanding of the interaction between somatostatin receptor 2 and its ligands: a structural characterization study using molecular dynamics and conceptual density functional theory
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2018.1508368
Abstract: Abstract This study is a part of the extensive research intending to provide the structural insights on somatostatin and its receptor. Herein, we have studied the structural complexity involved in the binding of somatostatin receptor… read more here.
Keywords: theory; study; somatostatin receptor; receptor ... See more keywords
Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory
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DOI: 10.3390/molecules27248825
Abstract: The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in… read more here.
Keywords: functional theory; chemical hardness; chemistry; hardness ... See more keywords
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
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DOI: 10.3390/ph15091112
Abstract: The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity,… read more here.
Keywords: functional theory; chemistry; conceptual density; density functional ... See more keywords