Results 261 to 270 of about 1,493,686 (274)

Reactivity of Ambident Nucleophiles in Magnetic Fields: a Combined Conceptual DFT and Current-DFT Study

Main text: 78 pages, 10 figures, 2 tables; Supporting information: 7 pages, 2 figures, 5 ...
Huynh, Bang C., Wibowo-Teale, Meilani, Wibowo-Teale, Andrew M., De Proft, Frank, Geerlings, Paul   +4 more
openaire   +1 more source

Charge Density and Chemical Reactions: A Unified View from Conceptual DFT

2011
Conceptual density-functional theory (DFT) provides a mathematical framework for using changes of the electron density to understand chemical reactions and chemical reactivity. The key idea is that by studying the response of a molecule or materials to perturbations, one can decipher its reactivity preferences.
Johnson, Paul A., Bartolotti, Libero J., Ayers, P.w., Fievez, Tim, Geerlings, Paul   +4 more
openaire   +2 more sources

Enzymatic Catalysis: The emerging role of Conceptual DFT

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 ...
Roos, Goedele, Geerlings, Paul, Messens, Joris   +2 more
openaire   +1 more source

CONCEPTUAL AND COMPUTATIONAL DFT AS A CHEMIST'S TOOL

2002
Geerlings, Paul, De Proft, Frank
openaire   +2 more sources

Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT

2023
openaire   +1 more source

A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)

Computational and Theoretical Chemistry, 2008
Alexandre Hocquet, Brigitte Jamart-Grégoire, Christophe Morell   +2 more
exaly  

Regaining the Woodward–Hoffmann rules for chelotropic reactions via conceptual DFT

Canadian Journal of Chemistry, 2010
Alejandro Toro-Labbé, Pablo Jaque, Paul Geerlings   +2 more
exaly  

Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT

Marine Drugs, 2018
Norma Flores-Holguín, Daniel Glossman-Mitnik, Juan Frau   +2 more
exaly  

Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

Chemical Physics Letters, 2017
Daniel Glossman-Mitnik, Noémi Hernández-Haro, Juan Frau   +2 more
exaly  

Chemical reactivity and bioactivity properties of the Phallotoxin family of fungal peptides based on Conceptual Peptidology and DFT study

Heliyon, 2019
Norma Flores-Holguín, Daniel Glossman-Mitnik, Juan Frau   +2 more
exaly