Predicting spinel solid solutions using a random atom substitution method

Literature Information

Publication Date 2022-06-14
DOI 10.1039/D2CP02180C
Impact Factor 3.676
Authors

Robert C. Dickson, Troy D. Manning, Edwin S. Raj, Jonathan C. S. Booth, Matthew J. Rosseinsky, Matthew S. Dyer


View Original

Abstract

Exploration of chemical composition and structural configuration space is the central problem in crystal structure prediction. Even in limiting structure space to a single structure type, many different compositions and configurations are possible. In this work, we attempt to address this problem using an extension to the existing ChemDASH code in which variable compositions can be explored. We show that ChemDASH is an efficient method for exploring a fixed-composition space of spinel structures and build upon this to include variable compositions in the Mn–Fe–Zn–O spinel phase field. This work presents the first basin-hopping crystal structure prediction method that can explore variable compositions.

Related Literature

Bisbenzimidazole to benzobisimidazole: from binding B-form duplex DNA to recognizing different modes of telomereG-quadruplex

Jing Huang, Guorui Li, Zhiguo Wu, Zhibin Song, Yangyang Zhou, Liang Shuai, Xiaocheng Weng, Xiang Zhou, Guangfu Yang

2009-01-22 Communication

DOI: 10.1039/B819789J

Electrogenerated chemiluminescence of a bis-cyclometalated alkynylgold(iii) complex with irreversible oxidation using tri-n-propylamine as co-reactant

Zuofeng Chen, Keith Man-Chung Wong, Vonika Ka-Man Au, Yanbing Zu, Vivian Wing-Wah Yam

2009-01-09 Communication

DOI: 10.1039/B820400D

Photocatalytic printing of inorganic nanopatterns via poly(styrene-block-carbosilane) copolymer thin films on titania substrates

Juan Peng, Alejandra Garcia Marcos, Seong-Jun Jeong, Holger Frey, Dong Ha Kim

2009-01-06 Communication

DOI: 10.1039/B816398G

Unsuspected mesomorphism in “tail-free” cyclopalladated 3,5-disubstituted-2-(2′-pyridyl)pyrroles

Daniela Pucci, Iolinda Aiello, Alessia Aprea, Anna Bellusci, Alessandra Crispini, Mauro Ghedini

2009-02-20 Communication

DOI: 10.1039/B818603K

Evidence of strong hydrogen bonding by 8-aminoguanine

Aaron E. Engelhart, Thomas Hellman Morton, Nicholas V. Hud

2008-12-01 Communication

DOI: 10.1039/B818409G

Chiral detection at a liquid–liquid interface

Ritu Kataky, Paula Lopes

2009-02-18 Communication

DOI: 10.1039/B822685G

Exploring the limits of encapsulation within hexameric pyrogallol[4]arene nano-capsules‡

Tamas Szabo, Ali Siavosh-Haghighi, Carol A. Deakyne, John E. Adams, Jerry L. Atwood

2009-01-09 Communication

DOI: 10.1039/B819276F

Linking high anisotropy Dy3 triangles to create a Dy6 single-molecule magnet

Bashir Hussain, Didier Savard, Tara J. Burchell, Wolfgang Wernsdorfer, Muralee Murugesu

2009-01-07 Communication

DOI: 10.1039/B818295G

A ratiometric fluorescent sensor with a large Stokes shift for imaging zinc ions in living cells

Chun Liu, Hua Jiang

2008-12-24 Communication

DOI: 10.1039/B814501F

You might also like

Compound Q&A

What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?

When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...

1498311-57-12-Methyl-2-propanyl ...
Compound Q&A

What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?

5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...

1000572-93-95-Bromo-1,2-dichloro...
Compound Q&A

How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?

(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...

354153-64-3(2R)-2-Amino-2-(4-br...
Compound Q&A

What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?

Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...

362707-24-2Methyl 4-(aminomethy...
Compound Q&A

What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?

1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...

1174834-52-61,4-dimethyl-1H-pyra...
Compound Q&A

Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?

Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...

239-69-0Dinaphtho[1,2-b:2',1...
Compound Q&A

What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?

The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...

612-37-37-Methyl-7,9-dihydro...
Compound Q&A

What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?

2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...

205676-17-12-(4-Chlorophenyl)ma...
Compound Q&A

How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?

2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...

3351-32-42-Methylchrysene
Compound Q&A

Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?

N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...

89533-23-3N-(6-aminopyrimidin-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.