Results 1 to 10 of about 6,218,927 (299)

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles [PDF]

Frontiers in Chemistry, 2022
In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory.
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas, Carlos Cárdenas, Paul W. Ayers   +9 more
doaj   +4 more sources

Interactive Chemical Reactivity Exploration [PDF]

ChemPhysChem, 2014
AbstractElucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black‐box search methods to find intermediates and transition‐state structures might fail in such situations because of the high‐dimensionality of the potential energy surface.
Alain C. Vaucher, Markus Reiher, Stephane Redon   +2 more
exaly   +7 more sources

Hydrophobic interactions and chemical reactivity [PDF]

Organic & Biomolecular Chemistry, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Otto, Sijbren, Engberts, Jan B.F.N.
openaire   +3 more sources

Diiron Aminocarbyne Complexes with NCE⁻ Ligands (E = O, S, Se)

Molecules, 2023
Diiron μ-aminocarbyne complexes [Fe2Cp2(NCMe)(CO)(μ-CO){μ-CN(Me)(R)}]CF3SO3 (R = Xyl, [1aNCMe]CF3SO3; R = Me, [1bNCMe]CF3SO3; R = Cy, [1cNCMe]CF3SO3; R = CH2Ph, [1dNCMe]CF3SO3), freshly prepared from tricarbonyl precursors [1a–d]CF3SO3, reacted with ...
Giulio Bresciani, Stefano Zacchini, Guido Pampaloni, Marco Bortoluzzi, Fabio Marchetti   +4 more
doaj   +1 more source

Thermodynamic and reactivity descriptors Studies on the interaction of Flutamide anticancer drug with nucleobases: A computational view [PDF]

Chemical Review and Letters, 2021
< p>In this work, the interaction between Flutamide (FLU) anticancer drug with nucleobases such as cytosine, thymine, uracil, and adenine was studied by density functional theory (DFT) methods from a thermodynamic point of view. The Gibbs free energy (ΔG)
Maedeh Kamel, Kamal Mohammadifard
doaj   +1 more source

Carbon Recycling Through CO2-Conversion for Stepping Toward a Cyclic-C Economy. A Perspective

Frontiers in Energy Research, 2020
The conversion of CO2 into added value chemicals, materials and fuels is a case of transition from the linear to the cyclic-C economy, a necessary change for stopping the putative negative effect of CO2 on climate and the environment.
Michele Aresta, Angela Dibenedetto, Angela Dibenedetto   +2 more
doaj   +1 more source

Current strategies for ligand bioconjugation to poly(acrylamide) gels for 2D cell culture: Balancing chemo-selectivity, biofunctionality, and user-friendliness

Frontiers in Chemistry, 2022
Hydrogel biomaterials in combination with living cells are applied in cell biology, tissue engineering and regenerative medicine. In particular, poly(acrylamide) (PAM) hydrogels are frequently used in cell biology laboratories as soft substrates for 2D ...
Alexis Wolfel, Minye Jin, Julieta I. Paez   +2 more
doaj   +1 more source

Discovery of Novel Coumarin-Schiff Base Hybrids as Potential Acetylcholinesterase Inhibitors: Design, Synthesis, Enzyme Inhibition, and Computational Studies

Pharmaceuticals, 2023
To discover anti-acetylcholinesterase agents for the treatment of Alzheimer’s disease (AD), a series of novel Schiff base-coumarin hybrids was rationally designed, synthesized successfully, and structurally characterized using Fourier transform infrared (
Aso Hameed Hasan, Faruq Azeez Abdulrahman, Ahmad J. Obaidullah, Hadil Faris Alotaibi, Mohammed M. Alanazi, Mahmoud A. Noamaan, Sankaranarayanan Murugesan, Syazwani Itri Amran, Ajmal R. Bhat, Joazaizulfazli Jamalis   +9 more
doaj   +1 more source

Understanding the Interaction of glycine amino acid with graphene: An Alternative Theoretical Approach Based on Density Functional Theory [PDF]

Journal of Chemistry Letters, 2020
The present work utilizes density functional theory (DFT) calculations to investigate the interaction of glycine amino acid with graphene. Quantum chemical calculations by DFT provide detailed geometrical parameters, electronic properties and the ...
maedeh kamel, kamal Mohammadifard
doaj   +1 more source

A Molecular-Wide and Electron Density-Based Approach in Exploring Chemical Reactivity and Explicit Dimethyl Sulfoxide (DMSO) Solvent Molecule Effects in the Proline Catalyzed Aldol Reaction

Molecules, 2022
Modelling of the proline (1) catalyzed aldol reaction (with acetone 2) in the presence of an explicit molecule of dimethyl sulfoxide (DMSO) (3) has showed that 3 is a major player in the aldol reaction as it plays a double role.
Ignacy Cukrowski, George Dhimba, Darren L. Riley   +2 more
doaj   +1 more source