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Simulating Enzyme Catalysis
(SBE - Sociedad de Biofísica de España, 2016-09)
Chemistry
is about transformations between
compounds as the result of forming and
breaking
bonds between their atoms. A detailed knowledge
of these
processes should open the door to one of the
most desired goals ...
Directed emission of CdSe nanoplatelets originating from strongly anisotropic 2D electronic structure
(Nature Publishing Group, 2017)
ntrinsically directional light emitters are potentially important for applications in photonics including lasing and energy-efficient display technology. Here, we propose a new route to overcome intrinsic efficiency ...
Molecular Mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a Twister Ribozyme
(Springer, 2017-02)
The catalytic activity of some classes of natural RNA, named as ribozymes, has been discovered just in the past decades. In this paper, the cleavage of the RNA phosphodiester backbone has been studied in aqueous solution ...
Strain in Lattice-Mismatched CdSe-Based Core/Shell Nanoplatelets
(American Chemical Society, 2019-08-05)
We investigate the role of stress arising between core and shell materials in colloidal CdSe/X hetero-nanoplatelets (X = ZnS, CdS, CdTe). The resulting strain distribution is calculated within the linear elastic regime and ...
Nine questions on energy decomposition analysis
(Wiley, 2019-06-28)
The paper collects the answers of the authors to the following questions:
Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes?
...
Evidence for the formation of metallic In after laser irradiation of InP
(AIP Publishing, 2019-07-12)
Structural and electronic changes induced by laser irradiation are currently of interest owing to the possibility to tune the mechanical, optical, and transport properties of the irradiated materials. In this work, we ...
Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory
(Royal Society of Chemistry, 2017)
Despite the usefulness of curly arrows in chemistry, their relationship with real electron density flows
is still imprecise, and even their direct connection to quantum chemistry is still controversial. The
paradigmatic ...
Enzymatic Δ1-Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism
(American Chemical Society, 2021-07-02)
Δ1-Dehydrogenation of 3-ketosteroids catalyzed by flavin adenine dinucleotide (FAD)-dependent 3-ketosteroid dehydrogenases (Δ1-KSTD) is a crucial step in steroid degradation and synthesis of several steroid drugs. The ...
Back to the basics: probing the role of surfaces in the experimentally observed morphological evolution of ZnO
(MDPI, 2023-03-08)
Although the physics and chemistry of materials are driven by exposed surfaces in the morphology, they are fleeting, making them inherently challenging to study experimentally. The rational design of their morphology and ...
Hemilability of phosphine-thioether ligands coordinated to trinuclear Mo3S4 cluster and its effect on hydrogenation catalysis
(Royal Society of Chemistry, 2018)
Ligand-exchange reactions of [Mo3S4(tu)8(H2O)]Cl44H2O (tu = thiourea) with
(PhCH2CH2)2PCH2CH2SR ligands, where R = Ph (PS1), pentyl (PS2) or Pr (PS3) afford new
complexes isolated as [Mo3S4Cl3(PS1)3]PF6 ([1]PF6), ...