Positional recurrence maps, a powerful tool to de-correlate static and dynamical disorder in distribution maps from molecular dynamics simulations: the case of Nd2NiO4+d

Literature Information

Publication Date 2015-12-01
DOI 10.1039/C5CP06464C
Impact Factor 3.676
Authors

A. Piovano, A. Perrichon, M. Boehm, M. R. Johnson, W. Paulus


View Original

Abstract

In order to investigate the on-site motion of the diffusive species in crystalline solids, we have implemented a code to perform a time-summation of displacements of specific atoms, involving symmetry and adapted projections. The resulting 2D maps have been called ‘positional recurrence maps’ (PRM). Only displacements are considered, instead of positions, so static deformations are filtered out. In this paper we present the PRM method and show the type of information on the dynamics of selected atoms that can be obtained. We take, as an example, the Nd2NiO4+d system in which we were able to characterize in detail the effects of the dynamical delocalization of the apical oxygen.

Related Literature

Non-conventional fluorescent biogenic and synthetic polymers without aromatic rings

Yilin Zhang, Liguo Xu, Rongrong Hu, Kam Sing Wong, William A. Goddard, III

2017-02-08 Paper

DOI: 10.1039/C7PY00154A

Visible-light-induced living radical polymerization using in situ bromine-iodine transformation as an internal boost

Xiaodong Liu, Qinghua Xu, Lifen Zhang, Zhenping Cheng, Xiulin Zhu

2017-03-24 Paper

DOI: 10.1039/C7PY00366H

Vesicles of double hydrophilic pullulan and poly(acrylamide) block copolymers: a combination of synthetic- and bio-derived blocks

Jochen Willersinn, Anna Bogomolova, Marc Brunet Cabré, Bernhard V. K. J. Schmidt

2017-01-09 Paper

DOI: 10.1039/C6PY02212J

“Arm-first” approach for the synthesis of star-shaped stereoregular polymers through living coordination polymerization

Zhenghai Shi, Fang Guo, Rui Tan, Hui Niu, Tingting Li, Yang Li

2017-01-31 Communication

DOI: 10.1039/C6PY02097F

Free-standing thermo-responsive nanoporous membranes from high molecular weight PS-PNIPAM block copolymers synthesized via RAFT polymerization

Merve Mocan, Joris de Grooth, Anton H. Hofman, Hanne M. van der Kooij, Katja Loos, Wiebe M. de Vos, Marleen Kamperman

2017-03-17 Paper

DOI: 10.1039/C7PY00023E

Preparation of sulfonic acid functional proton conducting phosphazenes by covalent protection

Ferda Hacıvelioğlu

2017-04-17 Paper

DOI: 10.1039/C7PY00189D

The living anionic polymerization of activated aziridines: a systematic study of reaction conditions and kinetics

Elisabeth Rieger, Tassilo Gleede, Katja Weber, Angelika Manhart, Manfred Wagner, Frederik R. Wurm

2017-04-06 Paper

DOI: 10.1039/C7PY00436B

Factors affecting bottlebrush polymer synthesis by the transfer-to method using reversible addition–fragmentation chain transfer (RAFT) polymerization

Scott C. Radzinski, Jeffrey C. Foster, Sally E. Lewis, Eric V. French, John B. Matson

2017-02-06 Paper

DOI: 10.1039/C6PY01982J

You might also like

Compound Q&A

What regulatory guidelines apply to 4-Amino-3-bromophenol (CAS: 74440-80-5)?

4-Amino-3-bromophenol (CAS: 74440-80-5) falls under the classification of a haza...

74440-80-54-Amino-3-bromopheno...
Compound Q&A

How should (17beta)-3-Oxoestr-4-en-17-yl acetate (CAS: 1425-10-1) be stored?

(17beta)-3-Oxoestr-4-en-17-yl acetate should be stored in a cool, dry place away...

1425-10-1(17beta)-3-Oxoestr-4...
Compound Q&A

What are the physical and chemical properties of 2-[(2,2-Diethoxyethyl)disulfanyl]-1,1-diethoxyethane (CAS: 76505-71-0)?

2-[(2,2-Diethoxyethyl)disulfanyl]-1,1-diethoxyethane (CAS: 76505-71-0) is a colo...

76505-71-02-[(2,2-Diethoxyethy...
Compound Q&A

What is the market or research trend for 1-(β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine?

The market and research for 1-(β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-ami...

6736-58-91-(beta-D-Ribofurano...
Compound Q&A

How should waste containing Conjugated Estrogen (CAS: 12126-59-9) be handled?

Waste containing Conjugated Estrogen (CAS: 12126-59-9) should be collected and d...

12126-59-9Conjugated Estrogen
Compound Q&A

What is the market or research trend for Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate?

The market for Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate (CAS...

88738-78-7Bis(2,2,2-trifluoroe...
Compound Q&A

Are there alternatives to 3,4'-Di-O-methylellagic acid (CAS: 57499-59-9) in synthesis?

There are several alternatives to 3,4'-Di-O-methylellagic acid (CAS: 57499-59-9)...

57499-59-93,4'-Di-O-methylella...
Compound Q&A

What regulatory guidelines apply to 2-Chloro-N,N-dimethylpyridin-4-amine (CAS: 59047-70-0)?

2-Chloro-N,N-dimethylpyridin-4-amine (CAS: 59047-70-0) is regulated under the Gl...

59047-70-02-Chloro-N,N-dimethy...
Compound Q&A

What is cerium(3+);oxygen(2-);vanadium(5+) (CAS: 13597-19-8)?

Cerium(3+);oxygen(2-);vanadium(5+) (CAS: 13597-19-8) is a complex inorganic comp...

13597-19-8cerium(3+);oxygen(2-...
Compound Q&A

Is 7-Chloro-1-iodoisoquinoline (CAS: 1203579-27-4) safe?

7-Chloro-1-iodoisoquinoline (CAS: 1203579-27-4) is generally considered safe whe...

1203579-27-47-Chloro-1-iodoisoqu...

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.