Haku
Aineistot 911-920 / 5713
Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. II : Vibrational Overtone Excitations
(MDPI, 2019)
Structural changes of glycolic acid (GA) complex with nitrogen induced by selective overtone excitation of the νOH mode were followed in argon matrices using FTIR spectroscopy. For the most stable SSC1 complex present in ...
Complexes of HXeY with HX (Y, X = F, Cl, Br, I) : Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis
(MDPI AG, 2023)
A comprehensive analysis of the intermolecular interaction energy and anharmonic vibrations of 41 structures of the HXeY· · · HX (X, Y = F, Cl, Br, I) family of noble-gas-compound complexes
for all possible combinations ...
Compound climate extreme events threaten migratory birds’ conservation in western U.S.
(Elsevier BV, 2022)
In a warming world, more intense and frequent compound climate extreme events pose serious challenges to biodiversity and conservation on Earth as one of the 2030 United Nations’ sustainable development goals (SDGs): “Life ...
Comprehensive dataset of shotgun metagenomes from oxygen stratified freshwater lakes and ponds
(Nature Publishing Group, 2021)
Stratified lakes and ponds featuring steep oxygen gradients are significant net sources of greenhouse gases and hotspots in the carbon cycle. Despite their significant biogeochemical roles, the microbial communities, ...
Computational Analysis of n→π* Back-Bonding in Metallylene-Isocyanide Complexes R2MCNR′ (M = Si, Ge, Sn; R = tBu, Ph; R′ = Me, tBu, Ph)
(American Chemical Society, 2013)
A detailed computational investigation of orbital interactions in metal–carbon bonds of metallylene–isocyanide adducts of the type R2MCNR′ (M = Si, Ge, Sn; R, R′ = alkyl, aryl) was performed using density functional theory ...
Computational approach to design of aptamers to the receptor binding domain of SARS-CoV-2
(Krasnoyarsk State Medical University, 2021)
The aim of the research. In this work, in silico selection of DNA-aptamers to the receptor-binding domain (RBD) of the SARS-CoV-2 spike protein was performed using molecular modeling methods.
Material and methods. A ...
Computational Criteria for Hydrogen Evolution Activity on Ligand-Protected Au25-Based Nanoclusters
(American Chemical Society (ACS), 2023)
The hydrogen evolution reaction (HER) is a critical reaction in addressing climate change; however, it requires catalysts to be generated on an industrial scale. Nanomaterials offer several advantages over conventional HER ...
Computational investigations of 18-electron triatomic sulfur–nitrogen anions
(Canadian Science Publishing, 2018)
MRCI-SD/def2-QZVP and PBE0/def2-QZVP calculations have been employed for the analysis of geometries, stabilities, and bonding of isomers of the 18-electron anions N2S2−, NS2−, and NSO−. Isomers of the isoelectronic neutral ...
Computational mechanics in Finland
(International Association for Computational Mechanics, 1986)
Computational modeling of isotropic electron paramagnetic resonance spectra of doublet state main group radicals
(Elsevier, 2007)
The combined use of theoretical and mathematical methods in the analysis of electron paramagnetic resonance data has greatly increased the ability to interpret even the most complex spectra reported for doublet state ...