Results 21 to 30 of about 1,455 (136)

On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional

Journal of Chemistry, 2016
A periodic density functional study of the V, Fe, and Ni sublayer doped MgO(100) and BaO(100) surfaces was carried out using a periodic approach in the context of the GGA approximation. Results suggest that doping atoms accommodate better in the MgO than
Rafael Añez, Aníbal Sierraalta
doaj   +1 more source

The Choice of Rhodium Catalysts in [2+2+2] Cycloaddition Reaction: A Personal Account

Molecules, 2022
[2+2+2] Cycloaddition reaction is a captivating process that assembles six-membered rings from three unsaturations with complete atom economy. Of the multiple transition metals that can be used to catalyze this reaction, rhodium offers many advantages ...
Anna Pla-Quintana, Anna Roglans
doaj   +1 more source

TriplatinNC and Biomolecules: Building Models Based on Non-covalent Interactions

Frontiers in Chemistry, 2019
The class of polynuclear platinum(II) compounds have demonstrated a great interest because their high activity against cancer cells. Among these new compounds, the TriplatinNC also called AH78, demonstrated surprising antitumor activity, in some cases ...
Nathália M. P. Rosa, Frederico Henrique do C. Ferreira, Nicholas P. Farrell, Luiz Antônio S. Costa   +3 more
doaj   +1 more source

Towards the construction of an accurate kinetic energy density functional and its functional derivative through physics-informed neural networks

Journal of Physics Communications, 2023
One of the primary obstacles in the development of orbital–free density functional theory is the lack of an accurate functional for the Kohn–Sham non-interacting kinetic energy, which, in addition to its accuracy, must also render a good approximation ...
Luis Rincón, Luis E Seijas, Rafael Almeida, F Javier Torres   +3 more
doaj   +1 more source

The importance of the bite angle of metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions

Green Chemical Engineering, 2022
Located in the middle of the fever to solve the problem of CO2 emissions in the environment, CO2 sequestration by reaction with epoxides is one of the key tools, as it not only fixes CO2, but also makes it functional by leading to cyclic carbonates ...
Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Valerio D'Elia, Albert Poater   +4 more
doaj   +1 more source

The Nucleated Atomistic Grain Growth Simulator (NAGGS): application to the size-dependent structural and physical properties of nanosilicate dust

Astronomy & Astrophysics
Context. The essential physics of dust grains are typically rationalised using phenomenological approaches, often assuming highly simplified grain morphologies.
Mariñoso Guiu Joan, Maciá Escatllar Antoni, Bromley Stefan T.   +2 more
doaj   +1 more source

Multiparameter Optimization of Trypanocidal Cruzain Inhibitors With In Vivo Activity and Favorable Pharmacokinetics

Frontiers in Pharmacology, 2022
Cruzain, the main cysteine protease of Trypanosoma cruzi, plays key roles in all stages of the parasite’s life cycle, including nutrition acquisition, differentiation, evasion of the host immune system, and invasion of host cells.
Ivani Pauli, Celso de O. Rezende Jr., Brian W. Slafer, Marco A. Dessoy, Mariana L. de Souza, Leonardo L. G. Ferreira, Abraham L. M. Adjanohun, Rafaela S. Ferreira, Luma G. Magalhães, Renata Krogh, Simone Michelan-Duarte, Ricardo Vaz Del Pintor, Fernando B. R. da Silva, Fabio C. Cruz, Luiz C. Dias, Adriano D. Andricopulo   +15 more
doaj   +1 more source

Unveiling the regioselectivity of rhodium(I)-catalyzed [2 + 2 + 2] cycloaddition reactions for open-cage C70 production

Beilstein Journal of Organic Chemistry
The regioselective functionalization of fullerenes holds significant promise for applications in the fields of medicinal chemistry, materials science, and photovoltaics.
Cristina Castanyer, Anna Pla-Quintana, Anna Roglans, Albert Artigas, Miquel Solà   +4 more
doaj   +1 more source

Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

Frontiers in Chemistry, 2018
It is well-known that kinked phenacenes are more stable than their isomeric linear acenes, the archetypal example being phenanthrene that is more stable than anthracene by about 4–8 kcal/mol.
Jordi Poater, Jordi Poater, Miquel Duran, Miquel Solà   +3 more
doaj   +1 more source

A Cu‐Based Near‐IR Active MOF with an Ion‐Pair Guest Exhibiting Versatile and Selective Gas‐Solid Reactivity

Advanced Materials, EarlyView.
The new Cu‐containing MOF (Me2NH2)(CuICl2)@[Cu4(INA)4Cl2O]·1.5dmf (3) contains a cation and an anion as guests and shows UV‐near‐mid‐IR absorption and near‐IR emission. MOF 3 shows gas‐solid reactivity in the presence of NH3 and HCOOH to yield two new 3D MOF.
Rajat Saha, Alejandro Cortés‐Villena, Silvia Gómez‐Coca, Alberto Fernández‐Alarcón, Joaquín Calbo, Raquel E. Galian, Enrique Ortí, Eliseo Ruiz, Mónica Giménez‐Marqués, Samia Benmansour, Carlos J. Gómez‐García   +10 more
wiley   +1 more source