Results 1 to 10 of about 441,015 (55)

Diels-Alder Reactivity of a Chiral Anthracene Template with Symmetrical and Unsymmetrical Dienophiles: A DFT Study. [PDF]

ChemistryOpen, 2020
Origin of reactivity. The reactivity of a chiral anthracene template with three sets of dienophiles including maleic anhydrides, maleimides and acetoxy lactones in the context of Diels‐Alder cycloadditions has been investigated using Density Functional Theory calculations.
Hernández-Mancera JP, Núñez-Zarur F, Vivas-Reyes R.   +2 more
europepmc   +2 more sources

Self-Cooling Molecular Spin Qudits. [PDF]

Adv Mater
A material made of [GdEr] molecular dimers can encode a qudit and perform as a magnetic refrigerant. Microwave resonant pulses coherently manipulate its 16 spin states, while direct demagnetization measurements cool the material and a device down to temperatures below 1 K.
Palacios E, Aguilà D, Gracia D, Maniaki D, Barrios LA, Chiesa A, Martínez JI, Novikov V, Roubeau O, Carretta S, Evangelisti M, Aromí G, Luis F.   +12 more
europepmc   +2 more sources

Understanding the Polar Character Trend in a Series of Diels‐Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors

Journal of Quantum Chemistry, Volume 2014, Issue 1, 2014., 2014
In molecular similarity there is a premise “similar molecules tend to behave similarly”; however in the actual quantum similarity field there is no clear methodology to describe the similarity in chemical reactivity, and with this end an analysis of charge‐transfer (CT) processes in a series of Diels‐Alder (DA) reactions between cyclopentadiene (Cp ...
Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes, Daniel Glossman-Mitnik   +2 more
wiley   +1 more source

Theoretical Calculations and Modeling for the Molecular Polarization of Furan and Thiophene under the Action of an Electric Field Using Quantum Similarity

Journal of Quantum Chemistry, Volume 2014, Issue 1, 2014., 2014
A theoretical study on the molecular polarization of thiophene and furan under the action of an electric field using Local Quantum Similarity Indexes (LQSI) was performed. This model is based on Hirshfeld partitioning of electron density within the framework of Density Functional Theory (DFT).
Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes, Aijun Du   +2 more
wiley   +1 more source

Mathematical Analysis of a Series of 4‐Acetylamino‐2‐(3,5‐dimethylpyrazol‐1‐yl)‐6‐pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory

Journal of Theoretical Chemistry, Volume 2014, Issue 1, 2014., 2014
Molecular Quantum Similarity (MQS) descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of 4‐Acetylamino‐2‐(3,5‐dimethylpyrazol‐1‐yl)‐6‐pyridylpyrimidines compounds used for Parkinson’s disease (PD) treatment.
Alejandro Morales-Bayuelo, Verónica Valdiris, Ricardo Vivas-Reyes, Mihai V. Putz   +3 more
wiley   +1 more source

Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory

Journal of Quantum Chemistry, Volume 2014, Issue 1, 2014., 2014
We present a topological analysis to the inductive effect through steric and electrostatic scales of quantitative convergence. Using the molecular similarity field based in the local guantum similarity (LQS) with the Topo‐Geometrical Superposition Algorithm (TGSA) alignment method and the chemical reactivity in the density function theory (DFT) context,
Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes, Daniel Glossman-Mitnik   +2 more
wiley   +1 more source

Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)

Journal of Theoretical Chemistry, Volume 2013, Issue 1, 2013., 2013
Molecular quantum similarity descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of cholinesterase/monoamine oxidase inhibitors used for the Alzheimer′s disease treatment (AD). This theoretical study is expected to shed some light onto some molecular aspects that could contribute to the knowledge of ...
Alejandro Morales-Bayuelo, Rosa Baldiris, Ricardo Vivas-Reyes, Gabriela Borosky, Qingfeng Ge, Michihisa Koyama, Al Mokhtar Lamsabhi, Nino Russo, D. Sajan   +8 more
wiley   +1 more source

Experimental Study of the Impact of Trace Amounts of Acetylene and Methylacetylene on the Synthesis, Mechanical and Thermal Properties of Polypropylene. [PDF]

Int J Mol Sci, 2022
Hernández-Fernández J, Vivas-Reyes R, Toloza CAT.   +2 more
europepmc   +1 more source

Biocatalysts Synthesized with Lipase from Pseudomonas cepacia on Glycol-Modified ZIF-8: Characterization and Utilization in the Synthesis of Green Biodiesel. [PDF]

Molecules, 2022
Martínez Gil JM, Vivas Reyes R, Bastidas Barranco MJ, Giraldo L, Moreno-Piraján JC.   +4 more
europepmc   +1 more source

Biodiesel Production from Transesterification with Lipase from Pseudomonas cepacia Immobilized on Modified Structured Metal Organic Materials. [PDF]

ACS Omega, 2022
Martínez Gil JM, Reyes RV, Bastidas-Barranco M, Giraldo L, Moreno-Piraján JC.   +4 more
europepmc   +1 more source