Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.01.022
Abstract: Abstract The global optimization of metallic clusters is an important topic because nanoclusters exhibit structure-dependent properties. In this paper, we present a global optimization study of Ag 20 , Au 20 , Ag 55 and… read more here.
Keywords: global optimization; optimization; optimization neutral; neutral charged ... See more keywords
Free energy gradient for understanding the stability and properties of neutral and charged L-alanine molecule in water
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2020.114109
Abstract: Abstract Amino acids exhibit their most important properties in aqueous environment in physiological conditions. These properties are related to their structural changes in water. Although several studies have been performed earlier for obtaining the structure… read more here.
Keywords: alanine; charged alanine; energy gradient; water ... See more keywords
Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01146
Abstract: In this work, we describe a new Monte Carlo (MC) simulation method to investigate highly coupled fluids in confined geometries at a constant chemical potential. This method is based on so-called multi-scale Hamiltonian methods, wherein… read more here.
Keywords: neutral charged; boundary monte; monte carlo; method ... See more keywords
Heteroaggregation of Neutral and Charged Nanoparticles: A Potential Method of Making Core–Shell Nanohybrids through Self-Assembly
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c03466
Abstract: Core-shell nanohybrids have wide applications in catalysis, drug delivery, bioimaging, environmental remediation, etc. Previous methods of synthesizing core-shell nanohybrids mostly involved extens... read more here.
Keywords: neutral charged; heteroaggregation neutral; shell nanohybrids; core shell ... See more keywords
First-principles simulation of neutral and charged oxygen vacancies in m-ZrO2: an origin of filamentary type resistive switching
Sign Up to like & getrecommendations! Published in 2022 at "Nanotechnology"
DOI: 10.1088/1361-6528/ac70e5
Abstract: Metal oxide ZrO2 has been widely explored for resistive switching application due to excellent properties like high ON/OFF ratio, superior data retention, and low operating voltage. However, the conduction mechanism at the atomistic level is… read more here.
Keywords: charged oxygen; energy; resistive switching; oxygen ... See more keywords
H-Phosphonate Chemistry in the Synthesis of Electrically Neutral and Charged Antiviral and Anticancer Pronucleotides
Sign Up to like & getrecommendations! Published in 2020 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2020.595738
Abstract: In this review a short account of our work on the synthesis and biological activity of electrically neutral and charged anti-HIV and anticancer pronucleotides, presented on the background of the contemporary research in this area,… read more here.
Keywords: anticancer pronucleotides; chemistry; phosphonate chemistry; neutral charged ... See more keywords