Results 191 to 200 of about 23,049 (233)

Conceptual DFT: chemistry from the linear response function

Chemical Society Reviews, 2014
Within the context of reactivity descriptors known in conceptual DFT, the linear response function (χ(r,r')) remained nearly unexploited. Although well known, in its time dependent form, in the solid state physics and time-dependent DFT communities the study of the "chemistry" present in the kernel was, until recently, relatively unexplored.
Paul Geerlings, Stijn Fias, Frank De Proft   +2 more
exaly   +4 more sources

Conceptual and Computational DFT in the Study of Aromaticity

Chemical Reviews, 2001
Frank De Proft, Paul Geerlings
exaly   +4 more sources

Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides [PDF]

ChemistryOpen, 2021
Norma Flores-Holguin, Juan Frau, Daniel Glossman-Mitnik   +2 more
exaly   +2 more sources

Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide [PDF]

Frontiers in Chemistry, 2022
Maricruz Rangel-Galván, Maria Eugenia Castro, José Manuel Pérez-Aguilar   +2 more
exaly   +2 more sources

Talarolide A and Talaropeptides A–D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT [PDF]

Molecules, 2023
Norma Flores-Holguin, Joan S Salas-Leiva, Daniel Glossman-Mitnik   +2 more
exaly   +2 more sources

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT [PDF]

Molecules, 2018
Juan Frau, Daniel Glossman-Mitnik
exaly   +2 more sources

On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors

The Journal of Physical Chemistry A, 2022
The periodic trends in conceptual density functional and information theory-based reactivity descriptors are reported for the atoms H to Ba (Z = 1 to 56). Ionization potential, electron affinity, electronegativity, and hardness show periodic behavior following the Aufbau principle and popular electronic structure principles.
Ranita Pal, Arpita Poddar, Pratim Kumar Chattaraj   +2 more
openaire   +2 more sources

Stiffness and Raman Intensity:  a Conceptual and Computational DFT Study

The Journal of Physical Chemistry A, 2005
A DFT-based reactivity descriptor, the nuclear stiffness, is related to the Raman scattering intensity, which is experimentally accessible. The application of this new relationship obtained within certain approximations has been checked in two different sets of molecules. First, we study a favorable case, where the contribution of the anisotropy to the
Torrent-Sucarrat, Miquel, De Proft, Frank, Geerlings, Paul   +2 more
openaire   +3 more sources

Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals [PDF]

Frontiers in Chemistry, 2017
Juan Frau, Daniel Glossman-Mitnik
exaly   +2 more sources

A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials

Chemistry – A European Journal, 2007
AbstractConceptual DFT aims at describing the properties of molecules in interactions by using chemical reactivity descriptors. Herein, the redox behaviour of a given species, as quantified by the redox potential, is linked to DFT‐based descriptors.
Moens, Jan, Geerlings, Paul, Roos, Goedele   +2 more
openaire   +3 more sources