Results 21 to 30 of about 546,805 (215)
Marine Drugs, 2022 As a continuation of our research on the chemical reactivity, pharmacokinetics and ADMET properties of cyclopeptides of marine origin with potential therapeutic abilities, in this work our already presented integrated molecular modeling protocol has been
Norma Flores-Holguín +3 more
doaj +1 more source
International Journal of Concrete Structures and Materials, 2022 Tricalcium oxy silicate (C3S) and dicalcium silicate (C2S) are the major constituents of cement. In this study, the reactivity of polymorphs of calcium silicates is quantitatively investigated using Density Functional Theory.
Seungchan Kim +3 more
doaj +1 more source
Comparative Study of Planar Octahedron Molecular Structure via Eccentric Invariants
Molecules, 2023 A branch of graph theory that makes use of a molecular graph is called chemical graph theory. Chemical graph theory is used to depict a chemical molecule. A graph is connected if there is an edge between every pair of vertices.
Zheng-Qing Chu +5 more
doaj +1 more source
Mundo Nano, 2022 This paper reports the results of a computational nanochemistry study of the chemical reactivities and bioactivity properties of two antimicrobial peptides using a CDFT-based computational peptidology (CDFT-CP) methodology, which is derived from ...
Norma Flores-Holguín +2 more
doaj +1 more source
Partition theory: A very simple illustration [PDF]
, 2007 We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)].
Burke, Kieron +2 more
core +1 more source
A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2) [PDF]
, 2018 Indexación: Scopus.A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the ...
Candia, L.G. +5 more
core +2 more sources
Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity [PDF]
Nature Communications, 2021 Strong light–matter interaction in cavity environments is emerging as a promising approach to control chemical reactions in a non-intrusive and efficient manner.
C. Schäfer +4 more
semanticscholar +1 more source
Control of oxidation and spin state in a single-molecule junction [PDF]
, 2018 The oxidation and spin state of a metal–organic molecule determine its chemical reactivity and magnetic properties. Here, we demonstrate the reversible control of the oxidation and spin state in a single Fe porphyrin molecule in the force field of the ...
Braun, Lukas +6 more
core +3 more sources
Química Nova, 2013 Density functional theory was used to investigate the global and local reactivity of some cis-platinum(II) complexes including anticancer drugs, such as cisplatin and carboplatin.
Jesús M. López +2 more
doaj +1 more source
Pharmaceuticals, 2022 Bioactive peptides are chemical compounds created through the covalent bonding of amino acids, known as amide or peptide bonds. Due to their unusual chemistry and various biological effects, marine bioactive peptides have garnered considerable research ...
Norma Flores-Holguín +2 more
doaj +1 more source