Lithium solvation in dimethyl sulfoxide-acetonitrile mixtures [PDF]
, 2014 We present molecular dynamics simulation results pertaining to the solvation of Li+ in dimethyl sulfoxide-acetonitrile binary mixtures. The results are potentially relevant in the design of Li-air batteries that rely on aprotic mixtures as solvent media.
Calvo, Ernesto Julio +3 more
core +1 more source
Relato sobre el desarrollo de la Física y Química Cuántica en Uruguay: Evolución, Aportes y Grupos de Investigación [PDF]
Revista Brasileira de Ensino de FísicaResumo Este documento presenta un relato sobre la evolución y los avances de la física y la química cuántica en Uruguay, destacando las contribuciones clave y el impacto de figuras fundamentales en ambas disciplinas. En el ámbito de la física, se analiza
Lucía Amy, Oscar N. Ventura
doaj +1 more source
Mechanistic Insight into the Enzymatic Reduction of Truncated Hemoglobin N of Mycobacterium tuberculosis: role of the CD loop and pre-A Motif in electron cycling [PDF]
, 2014 Background: The HbN of Mycobacterium tuberculosis carries a potent nitric-oxide dioxygenase activity despite lacking a reductase domain. Results: The NADH-ferredoxin reductase system acts as an efficient partner for the reduction of HbN.
Bidon Chanal, Axel +12 more
core +2 more sources
Synthesis, structure and magnetic properties of tetrakis-μ-carboxylato-bis(dodecylnicotinato)dicopper(II) complexes; crystal and molecular structure of the decyl carboxylate derivative [PDF]
, 2000 Dodecylnicotinate bis-adducts of binuclear copper carboxylates, of the general formula Cu2(O2CCn-1H2n-1)4(C 5H4NCOOC12H25)2, were synthesized for n = 10, 12, 14, 16, 18 and 20, and their crystal structure, thermal behavior and magnetic properties studied.
Chaia, Zulema +4 more
core +2 more sources
Spatially Resolved Monitoring of Drying of Hierarchical Porous Organic Networks [PDF]
, 2016 Evaporation kinetics of water confined in hierarchal polymeric porous media is studied by low field nuclear magnetic resonance (NMR). Systems synthesized with various degrees of cross-linker density render networks with similar pore sizes but different ...
Acosta, Rodolfo Hector +7 more
core +1 more source
Tetrel Interactions from an Interacting Quantum Atoms Perspective
Molecules, 2019 Tetrel bonds, the purportedly non-covalent interaction between a molecule that contains an atom of group 14 and an anion or (more generally) an atom or molecule with lone electron pairs, are under intense scrutiny. In this work, we perform an interacting
José Luis Casals-Sainz +3 more
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Reactions of HNO with Metal Porphyrins: Underscoring the Biological Relevance of HNO [PDF]
, 2014 Azanone (1 HNO, nitroxyl) shows interesting yet poorly understood chemical and biological effects. HNO has some overlapping properties with nitric oxide (NO), sharing its biological reactivity toward heme proteins, thiols, and oxygen.
Bikiel, Damian Ezequiel +4 more
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Molecules, 2021 The broadband rotational spectrum of jet-cooled laser-ablated thioproline was recorded. Two conformers of this system were observed and identified with the help of DFT and ab initio computations by comparison of the observed and calculated rotational ...
Juan Carlos López +4 more
doaj +1 more source
The alkaline transition of cytochrome c revisited: Effects of electrostatic interactions and tyrosine nitration on the reaction dynamics [PDF]
, 2019 Here we investigated the effect of electrostatic interactions and of protein tyrosine nitration of mammalian cytochrome c on the dynamics of the so-called alkaline transition, a pH- and redox-triggered conformational change that implies replacement of ...
Castro, Maria Ana +7 more
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Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework [PDF]
, 2014 This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM ...
González Lebrero, Mariano Camilo +5 more
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