Computational searches for crystal structures of dioxides of group 14 elements (CO2, SiO2, GeO2) under ultrahigh pressure

Nabata, Hitoshi; Takagi, Makito; Saita, Kenichiro; Maeda, Satoshi

doi:10.1039/d0ra03359f

Cited by 4 publications

(4 citation statements)

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“…Recently, an application to carbon crystal under 100 GPa pressure predicted some new high‐pressure phases 73 . Another application to CO 2 , SiO 2 , and GeO 2 crystals under atmospheric and high pressures further demonstrated its usefulness 72 …”

Section: Application Examplesmentioning

confidence: 99%

“…73 Another application to CO 2 , SiO 2 , and GeO 2 crystals under atmospheric and high pressures further demonstrated its usefulness. 72…”

Section: Crystal Structure Searchmentioning

confidence: 99%

“…4,61 AFIR would also be the most versatile automated path search method. It has been successfully applied to chemical transformations of various kinds such as photoreaction, [62][63][64][65][66] enzyme reaction, [67][68][69] crystal phase transition, [70][71][72][73] surface reaction, 74,75 and carbon material synthesis reaction. 76 In addition, AFIR has been shown to be superiors to some other approaches in terms of thoroughness.…”

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confidence: 99%

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Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

Maeda

Harabuchi

2021

WIREs Comput Mol Sci

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This article provides an overview on an automated reaction path search method called artificial force induced reaction (AFIR). The AFIR method induces various chemical transformations by applying force between pairs of fragments in a system. By pushing fragments from their various mutual orientations or by applying force between various fragment pairs using the AFIR method, many reaction paths can be explored systematically. In this article, the basic ideas and several different implementations are introduced first. Then, its thoroughness in the automated reaction path search is discussed with its applications to two small molecules. In the later part, its versatility is shown with discussing some previous application examples to organic reaction, organometallic catalysis, photoreaction, surface reaction, phase transition, and enzyme reaction. In addition, an attempt of predicting an idea of new synthesis method from scratch on the basis of the concept quantum chemistry‐aided retrosynthetic analysis (QCaRA) is presented, where the AFIR method was used as a reaction path search engine in QCaRA. Finally, future outlook and a comment on the GRRM program in which the AFIR method is available are given. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics

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Section: Application Examplesmentioning

confidence: 99%

“…73 Another application to CO 2 , SiO 2 , and GeO 2 crystals under atmospheric and high pressures further demonstrated its usefulness. 72…”

Section: Crystal Structure Searchmentioning

confidence: 99%

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confidence: 99%

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Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

Maeda

Harabuchi

2021

WIREs Comput Mol Sci

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“…The nanoparticles were crystalline and GeO 2 NPs showed a pure hexagonal phase. This alpha quartz-like hexagonal structure is known for its stability at high temperatures and pressure [ 48 ]. The obtained XRD pattern is in line with previous studies [ 19 , 28 ].…”

Section: Discussionmentioning

confidence: 99%

Germanium Dioxide Nanoparticles Mitigate Biochemical and Molecular Changes Characterizing Alzheimer’s Disease in Rats

et al. 2023

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Alzheimer’s disease (AD) is a neurodegenerative disorder that jeopardizes the lives of diagnosed patients at late stages. This study aimed to assess, for the first time, the efficiency of germanium dioxide nanoparticles (GeO2NPs) in mitigating AD at the in vivo level compared to cerium dioxide nanoparticles (CeO2NPs). Nanoparticles were synthesized using the co-precipitation method. Their antioxidant activity was tested. For the bio-assessment, rats were randomly assigned into four groups: AD + GeO2NPs, AD + CeO2NPs, AD, and control. Serum and brain tau protein, phosphorylated tau, neurogranin, amyloid β peptide 1-42, acetylcholinesterase, and monoamine oxidase levels were measured. Brain histopathological evaluation was conducted. Furthermore, nine AD-related microRNAs were quantified. Nanoparticles were spherical with diameters ranging from 12–27 nm. GeO2NPs exhibited a stronger antioxidant activity than CeO2NPs. Serum and tissue analyses revealed the regression of AD biomarkers to almost control values upon treatment using GeO2NPs. Histopathological observations strongly supported the biochemical outcomes. Then, miR-29a-3p was down-regulated in the GeO2NPs-treated group. This pre-clinical study substantiated the scientific evidence favoring the pharmacological application of GeO2NPs and CeO2NPs in AD treatment. Our study is the first report on the efficiency of GeO2NPs in managing AD. Further studies are needed to fully understand their mechanism of action.

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Enhancing catalytic performance of TiO2/P-doped C3N4 composite via preferentially bonded P-O-Ti

Liu,

Shao,

Wang

et al. 2024

Journal of Alloys and Compounds

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Computational searches for crystal structures of dioxides of group 14 elements (CO₂, SiO₂, GeO₂) under ultrahigh pressure

Abstract: In this study, we focused on the effect of pressure on the crystal structures of dioxides of group 14 elements, i.e. SiO2, GeO2, and CO2.

Cited by 4 publications

References 50 publications

Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

Germanium Dioxide Nanoparticles Mitigate Biochemical and Molecular Changes Characterizing Alzheimer’s Disease in Rats

Enhancing catalytic performance of TiO2/P-doped C3N4 composite via preferentially bonded P-O-Ti

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