A database of new zeolite-like materials

Literature Information

Publication Date 2011-03-18
DOI 10.1039/C0CP02255A
Impact Factor 3.676
Authors

Ramdas Pophale, Phillip A. Cheeseman, Michael W. Deem


View Original

Abstract

We here describe a database of computationally predicted zeolite-like materials. These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol−1Si of α-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle. The database has been deposited in the publicly available PCOD database and in www.hypotheticalzeolites.net/database/deem/.

Related Literature

Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT

Claudine Katan, Paul Savel, Bryan M. Wong, Thierry Roisnel, Vincent Dorcet, Jean-Luc Fillaut

2014-03-25 Paper

DOI: 10.1039/C4CP00478G

Soft-template-carbonization route to highly textured mesoporous carbon–TiO2 inverse opals for efficient photocatalytic and photoelectrochemical applications

Li Na Quan, Kelsey A. Stoerzinger, Kevin J. May, Yu Jin Jang, Saji Thomas Kochuveedu

2014-03-17 Paper

DOI: 10.1039/C4CP00803K

Structural transformation of confined iodine in the elliptical channels of AlPO4-11 crystals under high pressure

Shuanglong Chen, Mingguang Yao, Ye Yuan, Fengxian Ma, Zhaodong Liu, Ran Liu, Wen Cui, Xue Yang, Bo Liu, Bo Zou, Tian Cui, Bingbing Liu

2014-02-26 Paper

DOI: 10.1039/C3CP55164D

Tuning the singlet–triplet energy gap of AIE luminogens: crystallization-induced room temperature phosphorescence and delay fluorescence, tunable temperature response, highly efficient non-doped organic light-emitting diodes

Jie Li, Yibin Jiang, Juan Cheng, Yilin Zhang, Huimin Su, Jacky W. Y. Lam, Herman H. Y. Sung, Kam Sing Wong, Hoi Sing Kwok

2014-11-14 Paper

DOI: 10.1039/C4CP04052J

Controlling the window size in mesoporous SBA-16

L. Qin, Y. Sakamoto, M. W. Anderson

2014-05-19 Paper

DOI: 10.1039/C4CP00343H

Electron small polarons and their transport in bismuth vanadate: a first principles study

Kyoung E. Kweon, Gyeong S. Hwang, Jinhan Kim, Sungjin Kim, SeongMin Kim

2014-11-03 Paper

DOI: 10.1039/C4CP03666B

Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation

Edoardo Mosconi, Claudio Quarti, Tanja Ivanovska, Giampiero Ruani, Filippo De Angelis

2014-06-13 Paper

DOI: 10.1039/C4CP00569D

The derivative discontinuity of the exchange–correlation functional

Paula Mori-Sánchez, Aron J. Cohen

2014-06-02 Perspective

DOI: 10.1039/C4CP01170H

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

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.