Density functional reactivity theory
Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu Enkephalin Opioid Peptide Neurotransmitter
... DFT reactivity descriptors ...chemical reactivity of the potential AGEs inhibitors was on their nucleophilic character and although there are several definitions of nucleophilicity [37], our results ...
14
Quantum chemical study and the effect of substitution of amino group on the reactivity of 4 Aminopyridine and 3,4 Diaminopyridine by Density Functional Theory
... Present work deals with the quantum mechanical study of the molecular structure of two well- known voltage sensitive potassium channel blockers: 4, Aminopyridine and 3, 4 Diaminopyridine. The equilibrium geometry, ...
11
Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein 4 One Derivatives
... DOI: 10.4236/cc.2018.63005 58 Computational Chemistry nologies and different risk factors such as alcohol or tobacco, increase in the number of pathologies. Cancer is found among these pathologies [1]. Thus, many ...
14
New Insights About Aromaticity using Molecular Polarization, Molecular Quantum Similarity and Chemical Reactivity Descriptors Supported in the Density Functional Theory
... In (Table 1) we can see a local similarity index of Overlap 0.964 and of Coulomb 0.996, this allows say that the effects associated with the structure as bond distance, atomic size and hybridization sp2 of the atom ...
30
Density Functional Theory Study On The Copper(ii) Complex Of Benzimidazole
... chemical reactivity of a copper(II) complex of benzimidazole, are discussed on the basis of quantum chemical density functional theory calculations using B3LYP method with the 6- 31G(d,p) ...
7
Computational studies of global and local reactivity descriptors of some trimethyltetrathiafulvalenylthiophene molecules (tMeTTF TP) by density functional theory (DFT)
... The reactivity descriptors, defined within the framework of density functional theory, are chemical potential, global hardness, softness, electrophilicity index ...the reactivity ...
11
Conceptual DFT-based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
... from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the ...
24
Prediction of the Structural and Spectral Properties and Reactivity of the Silicon Analogs of Cyclobutadiene C4-nSinH4 (n=0-4) by Density Functional Theory Computations
... In recent years, it has been noted that the silicon analogs compounds have more pharmaceutical applications due to their excellent lipophilicity properties. The present study evaluated the structural, spectral ...
15
The reactivity of the diethyl α acylphosphonates with the various α aminoesters: Synthesis and DFT (density functional theory) study
... the reactivity of the diethyl α -oxophosphonates with the various α -aminoesters, which seems particularly interesting from a synthetic view ...of theory is a suitable and precise method for studying ...
5
Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors
... MN12SX density functional and the Def2TZVP basis set is the best for justifying the fulfilling of the KID procedure for the Melanoidin M8 molecule, both in the presence of water and ...
11
“Density Functional Theory Calculations and Chemical Reactivity of a Series of dibenzylaminophenyl benzene-fused bis tetrathiafulvalenes” by Amel Bendjeddou, Tahar Abbaz, Soulef Maache, Abdelkrim Gouasmia, Didier Villemin, Algeria.
... using density functional method at the level of B3LYP theory and 6-31G(d,p) basis set the molecular geometry of dibenzylaminophenyl benzene-fused bis tetrathiafulvalenes 1-4 in the ground state have ...
8
Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes
... the Density Functional Theory (DFT) in our calculations to predict the dipole moment, spectra, HOMO-LUMO energies, and chemical reactivity parameters including chemical potential, global ...
9
Coarse-Graining Kohn-Sham Density Functional Theory
... Inspite of these advances, the study of crystal defects at realistic concentrations remains in- tractable. Defects present a unique challenge since both the electronic structure of the core as well as the long range ...
151
Application of density functional theory in the synthesis of electroactive polymers
... In the case of E-2-styrylthiophene XI, the highest spin population is located at the 5-position of the thiophene ring 0.211, although both 1”- and 2”-carbon atoms of the alkene spacer li[r] ...
8
Applications of large scale density functional theory in biology
... Some of the earliest applications of large-scale DFT in biology studied the question of whether dry DNA could be used as a molecular wire. The fundamental question of whether DNA is an electric conductor or not is ...
61
Density functional theory of charged, hard-sphere fluids
... ES functional, introduced by Rosenfeld, is based on the perturbation of a bulk 共 homoge- neous 兲 reference fluid 关 11 兴 ...large density variations occur in many sys- tems of interest, especially biological ...
10
Machine learning density functional theory for the Hubbard model
... universal functional, which extends to any filling ...new functional for any ...the functional from the dataset of an L-site ring and use it for larger ...
5
Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory
... and also on bulk properties. The average model has shown very good performance for molecule atomization energies, with a mean absolute error of only 0.116 eV for the test points of the G2 / 97 set (28 out of the 148 ...
30
Theory of molecular scale transport in graphene nanojunctions
... a density of states feature in the leads and the slope could be tuned by the coupling between the lead and a ...local density of states in graphene is easier to observe, because there are few open channels ...
177
A Variational Framework for Spectral Discretization of the Density Matrix in Kohn-Sham Density Functional Theory
... linear-scaling density functional theory implementations that approximate the density matrix either by using polynomials or rational ...the density matrix of the linearized problem ...
146