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91.
Rabindranath Lo Anna Mašínová Maximilián Lamanec Dana Nachtigallová Pavel Hobza 《Journal of computational chemistry》2023,44(3):329-333
Here, the effect of solvent on the stability of non-covalent complexes, was studied. These complexes were from previously published S22, S66, and X40 datasets, which include hydrogen-, halogen- and dispersion-bonded complexes. It was shown that the charge transfer in the complex determines whether the complex is stabilized or destabilized in solvent. 相似文献
92.
Vilmos Kertesz;Dana L. Carper;John F. Cahill; 《Rapid communications in mass spectrometry : RCM》2024,38(4):e9687
The sampling throughput of immediate drop-on-demand technology (I.DOT) coupled with an open port sampling interface (OPSI) is limited by software communication. To enable much-needed high-throughput mass spectrometry (MS) analysis capabilities, a novel software was developed that allows for flexible sample selection from a 96-well plate and for maximized analysis throughput using I.DOT/OPSI-MS coupling. 相似文献
93.
94.
Dr. Sourav Maiti Dr. Jayanta Dana Prof. Dr. Hirendra N. Ghosh 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(3):692-702
The photovoltaic performance of quantum-dot solar cells strongly depends on the charge-carrier relaxation and recombination processes, which need to be modulated in a favorable way to obtain maximum efficiency. Recently, significant efforts have been devoted to investigate the carrier dynamics of nanocrystal sensitizers, both in solution and deposited on TiO2 photoanodes, with the aim to correlate the excitonics with solar-energy conversion efficiency. This Minireview summarizes some proof of the concepts that efficiency can be directly correlated to the exciton dynamics of quantum-dot solar cells. The presented findings are based on CdSeS alloy, CdSe/CdS core/shell, Au/CdSe nanohybrids, and Mn-doped CdZnSSe nanocrystals, where the favourable excitonic processes are optimized to enhance the efficiency. Future prospects and limitations are addressed as well. 相似文献
95.
Dr. Francesca Arcudi Dana Emily Westmoreland Prof. Emily Allyn Weiss 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(63):14469-14474
Colloidal quantum dot (QD) photocatalysts have the electrochemical and optical properties to be highly effective for a range of redox reactions. QDs are proven photo-redox catalysts for a variety of reactions in organic solvents but are less prominent for aqueous reactions. Aqueous QD photocatalysts require hydrophilic ligand shells that provide long-term colloidal stability but are not so tight-binding as to prevent catalytic substrates from accessing the QD surface. Common thiolate ligands, which also poison many co-catalysts and undergo photo-oxidative desorption, are therefore often not an option. This paper describes a framework for the design of water-solubilizing ligands that are in dynamic exchange on and off the QD surface, but still provide long-term colloidal stability to CdS QDs. The binding affinity and inter-ligand electrostatic interactions of a bifunctional ligand, aminoethyl phosphonic acid (AEP), are tuned with the pH of the dispersion. The key to colloidal stability is electrostatic stabilization of the monolayer. This work demonstrates a means of mimicking the stabilizing power of a thiolate-bound ligand with a zwitterionic tail group, but without the thiolate binding group. 相似文献
96.
Jozef Sochr Katarína Nem
ekov Monika ernicov Kirsty Campbell Viktor Milata Dana Farka&#x;ov Jn Labuda 《Electroanalysis》2019,31(10):1961-1968
The synthetic estrogen 17α‐ethinylestradiol (EE2) is an active component of oral contraceptives. It is considered as an endocrine disrupting compound that, once incorporated into an organism, affects the hormonal balance of animals and humans. In this study we characterized the DNA‐EE2 interaction using an electrochemical biosensor and biosensing in solution phase with the double stranded DNA from salmon sperm and deoxyguanosine monophosphate (dGMP). Differential pulse voltammetry method has been applied based on voltammetric anodic responses of the deoxyguanine (dGuo) and deoxyadenine (dAdo) as well as EE2 in the medium of phosphate buffer solution pH 7.0. Binding of EE2 to the nucleobases leads to a decrease of their anodic signals. Association constant for DNA‐EE2 interaction has been estimated to be about 1.1 ? 103 L mol?1 and 1.4 ? 103 L mol?1 for dGuo and dAdo responses, respectively. The association is reversible as indicated by decrease of the EE2 response in pure buffer solution due to leaching of EE2 from the surface attached DNA. The DNA‐EE2 association has been confirmed also by UV‐vis spectrometric experiments. 相似文献
97.
Jindong Ren Marvin Cnudde Dana Brünink Stefan Buss Constantin G. Daniliuc Lacheng Liu Harald Fuchs Cristian A. Strassert Hong‐Ying Gao Nikos L. Doltsinis 《Angewandte Chemie (International ed. in English)》2019,58(43):15396-15400
A series of Pt(II) complexes with tetradentate luminophores has been designed, synthesized, and deposited on coinage metal surfaces with the aim to produce highly planar self‐assembled monolayers. Low‐temperature scanning tunneling microscopy (STM) and density functional theory (DFT) calculations reveal a significant initial nonplanarity for all complexes. A subsequent metal‐catalyzed separation of the nonplanar moiety at the bridging unit via the scission of a C?N bond is observed, leaving behind a largely planar core complex. The activation barrier of this bond scission process is found to depend strongly on the chemical nature of both bridging group and coordination plane, and to increase from Cu(111) through Ag(111) to Au(111). 相似文献
98.
Reut Levi Guy Moshkovitz Dana Ron Ronitt Rubinfeld Asaf Shapira 《Random Structures and Algorithms》2017,50(2):183-200
Constructing a spanning tree of a graph is one of the most basic tasks in graph theory. Motivated by several recent studies of local graph algorithms, we consider the following variant of this problem. Let G be a connected bounded‐degree graph. Given an edge e in G we would like to decide whether e belongs to a connected subgraph consisting of edges (for a prespecified constant ), where the decision for different edges should be consistent with the same subgraph . Can this task be performed by inspecting only a constant number of edges in G ? Our main results are:
- We show that if every t‐vertex subgraph of G has expansion then one can (deterministically) construct a sparse spanning subgraph of G using few inspections. To this end we analyze a “local” version of a famous minimum‐weight spanning tree algorithm.
- We show that the above expansion requirement is sharp even when allowing randomization. To this end we construct a family of 3‐regular graphs of high girth, in which every t‐vertex subgraph has expansion . We prove that for this family of graphs, any local algorithm for the sparse spanning graph problem requires inspecting a number of edges which is proportional to the girth.
99.
Eyal Drug;Dana Marder;Iris Binyamin;Dina Yeffet;Eytan Gershonov;Shai Dagan; 《Journal of mass spectrometry : JMS》2024,59(1):e4994
Fentanyl and its non-pharmaceutical analogues (NPFs) are potent synthetic opioids, traditionally used for pain management, with ever-increasing illicit uses. Tightening the regulation for known fentanyls leads to new synthetic analogues in the opioid market. Furthermore, the Organization for the Prohibition of Chemical Weapons (OPCW) has recently issued a decision regarding aerosolized use of central nervous system (CNS)-acting agents, such as fentanyl and its analogues, under the concern that these materials could be misused for terror or war purposes. The ever-increasing development of new fentanyl analogues makes the task of detection and identification of these new, unknown analogues crucial. In this work, we introduce an automated tool for the detection and putative identification of “unknown” fentanyl analogues, using liquid chromatography–mass spectrometry (LC–MS) (high-resolution mass spectrometry [HRMS]) analysis, subsequently followed by data processing using the “Compound Discoverer” software. This software, in our modified use, enabled the automatic detection of various fentanyl analogues, by “digging” out components and comparing them to pre-calculated theoretical molecular ions of possible modifications or transformations on the fentanyl backbone structure (no library or database used). Subsequently, structural elucidation for the proposed component of interest is carried out by automated MS/MS data interpretation, as performed by the software. This method was explored on 12 fentanyl-based “unknown” analogues used as model examples, including chemical modifications such as fluorination and methylation. In all tested compounds, automatic detection and identification were achieved, even at concentrations as low as 1 ng/mL in an environmental soil matrix extract. 相似文献
100.
N. D. Scarisoreanu F. Craciun A. Chis R. Birjega A. Moldovan C. Galassi M. Dinescu 《Applied Physics A: Materials Science & Processing》2010,101(4):747-751
Na0.5Bi0.5TiO3-BaTiO3 (NBT-BT) thin films grown by pulsed laser deposition have been investigated by X-ray diffraction, scanning electron microscopy,
and dielectric spectroscopy in order to clarify the role of substrate temperature on crystalline structure, grain morphology,
and dielectric properties. We have shown that the structural and dielectric properties of NBT-BT thin films with composition
at morphotropic phase boundary (6% BT) critically depend on the substrate temperature: small variations of this parameter
induce structural changes, shifting the morphotropic phase boundary toward tetragonal or rhombohedral side. Higher deposition
temperature (1000 K) favor the formation of rhombohedral phase, films deposited at 923 K and 973 K have tetragonal symmetry
at room temperature. Grains morphology depends also on the deposition temperature. Atomic force micrographs show grains with
square or rectangular shape in a compact structure for films grown at lower temperatures, while grains with triangular shape
in a porous structure are observed for films grown at 1000 K. Dielectric spectroscopy measurements evidenced the phase transition
between ferroelectric and antiferroelectric phase at 370 K. Films grown at 1000 K shown low electrical resistivity due to
their porous structure. High dielectric constant values (about 800 at room temperature and 2700 at 570 K) have been obtained
for films grown at temperatures up to 973 K. 相似文献