Zobrazeno 1 - 10
of 28 692
pro vyhledávání: '"density functional calculations"'
Publikováno v:
ChemistryOpen, Vol 13, Iss 10, Pp n/a-n/a (2024)
Abstract Three cationic Gold(I)‐NHC complexes with potential anticancer properties were studied using DFT with B3LYP functional in combination with two basis sets, LanL2DZ and SDD. Obtained equilibrium geometries and computed IR spectra were found
Externí odkaz:
https://doaj.org/article/76a00009710148e7954ec55d411c71e0
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100580- (2024)
Present work reports experimental densities and corresponding apparent and standard partial molar volumes, ultrasonic velocities and isentropic, apparent and standard partial molar compressibilities of 4-Aminoantipyrine-aqueous-β-cyclodextrin (0.000
Externí odkaz:
https://doaj.org/article/f66bcafdfcbc4672ad3c9cc0c0bf1918
Publikováno v:
ChemElectroChem, Vol 11, Iss 8, Pp n/a-n/a (2024)
Abstract In this work, a series of novel 2,5‐bis(het)aryl and 2,5‐bis‐thienyl substituted thiophenes have been synthesized and characterized by ultraviolet‐visible‐near infrared (UV‐Vis‐NIR) absorption and fluorescence spectroscopy as w
Externí odkaz:
https://doaj.org/article/42e4fcc5c12e40e3b37148ae65670652
Autor:
Jie Zhu, Koki Muraoka, Takeshi Ohnishi, Yutaka Yanaba, Masaru Ogura, Akira Nakayama, Toru Wakihara, Zhendong Liu, Tatsuya Okubo
Publikováno v:
Advanced Science, Vol 11, Iss 14, Pp n/a-n/a (2024)
Abstract Erionite (ERI) zeolite has recently attracted considerable attention for its application prospect in the selective catalytic reduction of NOx with NH3 (NH3‐SCR), provided that the high‐silica (Si/Al > 5.5) analog with improved hydrotherm
Externí odkaz:
https://doaj.org/article/5b8fd26073b34525a9431bac40b98265
Publikováno v:
Results in Physics, Vol 58, Iss , Pp 107528- (2024)
Hydrogen peroxide is one of the most important commercially used oxidant and exists widely in the environment. It crystallizes in a tetragonal phase via hydrogen bond at around −0.89 °C. However, many of its fundamental properties are still not we
Externí odkaz:
https://doaj.org/article/c3041eb12e3348d7b1d1fe15e2fbe9ce
Autor:
Konstantin M. Neyman, Pere Alemany
Publikováno v:
Nanomaterials, Vol 14, Iss 15, p 1242 (2024)
The orderings of atoms in bimetallic 1.6–2.1 nm-large CuCo nanoparticles, important as catalytic and magnetic materials, were studied using a combination of DFT calculations with a topological approach. The structure and magnetism of Cu50Co151, Cu1
Externí odkaz:
https://doaj.org/article/0d0a11cd2c984982a1d18c9c35b1a9d3
Publikováno v:
Advanced Science, Vol 11, Iss 3, Pp n/a-n/a (2024)
Abstract Here, the formation of type‐I and type‐II electronic junctions with or without any structural discontinuity along a well‐defined 1 nm‐wide 1D electronic channel within a van der Waals layer is reported. Scanning tunneling microscopy
Externí odkaz:
https://doaj.org/article/a84416821ad14cae88efcaa251b90e13
Publikováno v:
ChemistryOpen, Vol 13, Iss 1, Pp n/a-n/a (2024)
Abstract The quadrupole coupling constant CQ and the asymmetry parameter η have been determined for two complex aluminium hydrides from 27Al NMR spectra recorded for stationary samples by using the Solomon echo sequence. The thus obtained data for K
Externí odkaz:
https://doaj.org/article/02d7d1ce419c41919e15d36831331dff
Autor:
Tomas Marqueño, Mikhail A. Kuzovnikov, Israel Osmond, Phillip Dalladay-Simpson, Andreas Hermann, Ross T. Howie, Miriam Peña-Alvarez
Publikováno v:
Frontiers in Chemistry, Vol 11 (2024)
The reactivity between NaH and H2 has been investigated through a series of high-temperature experiments up to pressures of 78 GPa in diamond anvil cells combined with first principles calculations. Powder X-ray diffraction measurements show that hea
Externí odkaz:
https://doaj.org/article/831fa4f2d0d3444eb7e028544991fe77
Autor:
Poul Erik Hansen, Fadhil S. Kamounah
Publikováno v:
Chemistry, Vol 5, Iss 2, Pp 1317-1328 (2023)
Large biomolecules often have multiple intramolecular hydrogen bonds. In the cases where these interact, it requires special tools to disentangle the patterns. Such a tool could be deuterium isotope effects on chemical shifts. The use of theoretical
Externí odkaz:
https://doaj.org/article/5d9d5a80d1dd4947995d2d042a565f3b