Search
CSV
RISA Comprehensive Study of the Solvent Effects on the Cycloaddition Reaction of Diethyl Azodicarboxylate and Ethyl Vinyl Ether: Efficient Implementation of QM and TD-DFT Study
In this work, quantum chemistry calculations performed to study the kinetics and thermodynamic parameters of [212]cycloaddition reaction of diethyl azodicarboxylate and ethyl vinyl ether in eighty-three solvents and gas ...
Implicit and explicit solvent effects on the selectivity of cycloaddition reaction of cyclopentadiene and methyl acrylate; a theoretical study
The product selectivity of the Diels–Alder reaction between cyclopentadiene and methyl acrylate has been studied through a solvent effect analysis by implicit and explicit solvent models. Two paths for this reaction have ...
Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study
In this article, theoretical studies on the selective complexation of the halide ions (F-, Cl- and Br-) and ion pairs (Na+F-, Na+Cl- and Na+Br-) with the cyclic nano-hexapeptide (CP) composed of L-proline have been performed ...
Modeling of the Functionalized Gold Nanoparticle Aggregation in the Presence of Dopamine: A Joint MD/QM Study
The investigation of gold nanoparticle (AuNP) aggregation at the atomic level is a great challenge from the experimental view, while theoretical methods facilitate our understanding of the AuNP aggregation process. In this ...
Ortho-phenylenediamine Based Bis-ureas as the Ion Selective Sensors; A QM/MD Study
Density functional theory dispersion corrected (DFT-D3) calculations and molecular dynamic (MD) simulation were applied to investigate the sensing ability of four types of receptors (RCs) composed of the ortho-phenylenediamine ...
Solvent Effects on the Kinetics of Cycloaddition Reactions of 2,3- Dimethy butadiene and Diethylazodicarboxylate; A DFT Study
According to obtained data, difference in dipole moments of reactants and TS structure was used
to explain the solvent effect on the energy of activation for this cycloaddition reaction.
All TS structures ...
A DFT Study on the Kinetics of the Thermal Decomposition of Formaldehyde Diperoxide
A DFT study on the kinetics of the thermal decomposition of formaldehyde diperoxide has been performed. According to obtained data, the rate of the decomposition reaction with increasing the temperature is increased. ...
Theoretical Study of the Solvent Effect on the Rate of the Keto-Enol Tautomerization
Theoretical study of the solvent effect on the rate of the Keto-Enol tautomerization has been done. Kinetic studies showed that transition state has larger dipole moment than reactant. It is also seen
that by ...
Is Heterocyclic Peptide Nanotube of 1,4-Disubstituted-1,2,3-Triazole Amino Acid Suitable for ION and Drug Delivery?
Today’s cyclic peptide nanotubes (CPN) have found many applications in different fields of biology, chemistry and material sciences. The interest is largely related to their technological possibilities as biosensors, ...
Theoretical Design of a New Generation of the Cyclic Lipopeptide Nanotubes
In this article, cyclic peptide (CP) with lipid substitutions were theoretically designed. Dynamical behavior of the cyclic peptide nanotube (CPNT) without lipid substitutions in the solution, water and chloroform, during ...