1,792,363 Works

CCDC 1569796: Experimental Crystal Structure Determination

Cheng, Bin, Zu, Bing, Li, Yuntong, Zhai, Shengxian, Xu, Wei, Li, Yun & Zhai, Hongbin
Related Article: Bin Cheng, Yuntong Li, Bing Zu, Taimin Wang, Renqi Wang, Yun Li, Hongbin Zhai|2019|Tetrahedron|75|130775|doi:10.1016/j.tet.2019.130775
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Coleção de Cultura de Bactérias Resistentes de Origem Alimentar - CCBROA

VICTOR AUGUSTUS MARIN
CCBROA
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CCDC 1844318: Experimental Crystal Structure Determination

Djemili, Ryan, Kocher, Lucas, Durot, Stéphanie, Peuronen, Anssi, Rissanen, Kari & Heitz, Valérie
Related Article: Ryan Djemili, Lucas Kocher, Stéphanie Durot, Anssi Peuronen, Kari Rissanen, Valérie Heitz|2018|Chem.-Eur.J.|||doi:10.1002/chem.201805498
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CCDC 1844317: Experimental Crystal Structure Determination

Djemili, Ryan, Kocher, Lucas, Durot, Stéphanie, Peuronen, Anssi, Rissanen, Kari & Heitz, Valérie
Related Article: Ryan Djemili, Lucas Kocher, Stéphanie Durot, Anssi Peuronen, Kari Rissanen, Valérie Heitz|2018|Chem.-Eur.J.|||doi:10.1002/chem.201805498
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RPSP - Coleção Entomológica Prof. J.M.F. Camargo, FFCLRP/USP

Eduardo A. B. Almeida
A Coleção Entomológica Prof. J.M.F. Camargo (RPSP), sediada no Departamento de Biologia da FFCLRP/USP, começou a ser montada em 1965. Desde então, como resultado de várias expedições ao Amazonas e demais espaços neotropicais, e intercâmbio com museus do Brasil e exterior, foi montado o mais completo acervo de Meliponini Neotropicais ("abelhas sem ferrão"). A coleção inclui cerca de 250.000 espécimes de abelhas, dos quais mais de 150.000 são Meliponini. A maior parte dos espécimes encontra-se...
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Toward GW Calculations on Thousands of Atoms

Jürg Hutter, Carlo Antonio Pignedoli, Leopold Talirz, Dorothea Golze & Jan Wilhelm
We provide the input files needed to reproduce the results of the article

Toward GW Calculations on Thousands of Atoms
J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli
J. Phys. Chem. Lett. 9, 306–312 (2018) DOI:10.1021/acs.jpclett.7b02740

The GW approximation of many-body perturbation theory is an accurate method
for computing electron addition and removal energies of molecules and solids.
In a canonical implementation, however, its...
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Rational design and synthesis of metal-organic frameworks for carbon capture using adsorbaphore identification

Materials Cloud Archive Moderators
The data and metadata of this record was submitted for the review phase of the associated manuscript only and not intended for publication. The data intended for public use will be made available in version v3 of this record under doi: 10.24435/materialscloud:2018.0016/v3.
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The geometric blueprint of perovskites

Feliciano Giustino & Marina R. Filip
Perovskite minerals form an essential component of the Earth’s mantle, and synthetic crystals are ubiquitous in electronics, photonics, and energy technology. The extraordinary chemical diversity of these crystals raises the question of how many and which perovskites are yet to be discovered. Here we show that the “no-rattling” principle postulated by Goldschmidt in 1926, describing the geometric conditions under which a perovskite can form, is much more effective than previously thought and allows us to...
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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Aliaksandr V. Yakutovich, Rueih-Sheng Fu, Rocio Mercado, Maciej Haranczyk, Leopold Talirz & Berend Smit
Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate the feasibility of using these frameworks for methane storage by using grand-canonical Monte Carlo (GCMC) simulations to calculate their deliverable capacities (DCs). From these calculations, we predict that the best structure in the database is linker91_C_linker91_C_tbd, a structure composed of carbon-carbon bonded triazine linkers in the tbd topology. This...
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High-throughput computational screening of nanoporous adsorbents for CO 2 capture from natural gas

Efrem Braun, Alexander F. Zurhelle, Wouter Thijssen, Sondre Schnell, Li-Chiang Lin, Jihan Kim, Joshua A. Thompson & Berend Smit
With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. Here we develop a single metric that captures how well an adsorbent performs the separation of CH4 and CO2, and we then use this metric to computationally screen tens of thousands of all-silica zeolites. We show that the most important predictors of separation performance are the CO2 heat of adsorption (Qst, CO2) and the CO2 saturation loading capacity....
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Synthesis of Metal-Organic Frameworks: capturing chemical intuition

Maciej Haranczyk, Kyriakos C. Stylianou, Berend Smit, Seyed Mohamad Moosavi, Leopold Talirz & Arunraj Chidambaram
We report a methodology using machine learning to capture chemical intuition from a set of (partially) failed attempts to synthesize a metal organic framework. We define chemical intuition as the collection of unwritten guidelines used by synthetic chemists to find the right synthesis conditions. As (partially) failed experiments usually remain unreported, we have reconstructed a typical track of failed experiments in a successful search for finding the optimal synthesis conditions that yields HKUST-1 with the...
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Mail-order metal-organic frameworks (MOFs): designing isoreticular MOF-5 analogues comprising commercially available organic molecules

Maciej Haranczyk, Kuldeep Jariwala, Richard L. Martin, Berend Smit & Li-Chiang Lin
Metal–organic frameworks (MOFs), a class of porous materials, are of particular interest in gas storage and separation applications due largely to their high internal surface areas and tunable structures. MOF-5 is perhaps the archetypal MOF; in particular, many isoreticular analogues of MOF-5 have been synthesized, comprising alternative dicarboxylic acid ligands. In this contribution we introduce a new set of hypothesized MOF-5 analogues, constructed from commercially available organic molecules. We describe our automated procedure for hypothetical...
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Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds (Data download)

Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano E. Castelli, Andrea Cepellotti, Giovanni Pizzi & Nicola Marzari
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have been successfully synthesized or exfoliated. Here, we search for novel 2D materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van-der-Waals density-functional theory, validated...
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Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts

Boodsarin Sawatlon, Benjamin Meyer, Stefan Niklaus Heinen, Clémence Corminboeuf & O. Anatole Von Lilienfeld
The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate for C-C cross-coupling reaction. In turn, this quantity can be used as a descriptor to estimate the activity of homogeneous catalysts using molecular volcano plots. The versatility of this approach is illustrated for vast libraries of organometallic...
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A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency (Version 1.1, data download)

Nicola Marzari, Nicolas Mounet, Antimo Marrazzo, Gianluca Prandini & Ivano E. Castelli
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here, we propose a universal standard protocol to verify publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure. Adopting these criteria we obtain two optimal pseudopotential sets, namely the Standard Solid...
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In Silico Design of Porous Polymer Networks: High Throughput Screening for Methane Storage Materials

Cory M. Simon, Maciej Haranczyk, Richard L. Martin & Berend Smit
Porous polymer networks (PPNs) are a class of advanced porous materials that combine the advantages of cheap and stable polymers with the high surface areas and tunable chemistry of metal–organic frameworks. They are of particular interest for gas separation or storage applications, for instance, as methane adsorbents for a vehicular natural gas tank or other portable applications. PPNs are self-assembled from distinct building units; here, we utilize commercially available chemical fragments and two experimentally known...
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Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems

David M. Wilkins, Andrea Grisafi, Michele Ceriotti & Gabor Csányi
Here we present 1,000 structures each of a water monomer, water dimer, Zundel cation and bulk water used to train tensorial machine-learning models in Phys. Rev. Lett. 120, 036002 (2018). The archive entry contains files in extended-XYZ format including the structures and several tensorial properties: for the monomer, dimer and Zundel cation, the dipole moment, polarizability and first hyperpolarizability are included, and for bulk water the dipole moment, polarizability and dielectric tensor are given.
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Generating carbon schwarzites via zeolite-templating

Efrem Braun, Yongjin Lee, Seyed Mohamad Moosavi, Senja Barthel, Rocio Mercado, Igor A. Baburin, Davide M. Proserpio & Berend Smit
Zeolite-templated carbons (ZTCs) comprise a relatively recent material class synthesized via the chemical vapor deposition of a carbon-containing precursor on a zeolite template, followed by the removal of the template. We have developed a theoretical framework to generate a ZTC model from any given zeolite structure, which we show can successfully predict the structure of known ZTCs. We use our method to generate a library of ZTCs from all known zeolites, to establish criteria for...
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Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

Berend Smit, Seyed Mohamad Moosavi, Peter G. Boyd & Lev Sarkisov
Metal-organic frameworks (MOFs) have emerged as versatile materials for applications ranging from gas separation and storage, catalysis, and sensing. The attractive feature of MOFs is that by changing the ligand and/or metal, they can be chemically tuned to perform optimally for a given application. In most, if not all, of these applications one also needs a material that has a sufficient mechanical stability, but our understanding of how changes in the chemical structure influence mechanical...
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A Standard Solid State Pseudopotentials (SSSP) library optimized for accuracy and efficiency (Version 1.0, data download)

Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicola Marzari & Nicolas Mounet
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here, we propose a universal standard protocol to verify publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure. Adopting these criteria we obtain two optimal pseudopotential sets, namely the Standard Solid...
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Mapping uncharted territory in ice from zeolite networks to ice structures

Chris J. Pickard, Andrea Anelli, Michele Ceriotti, Edgar A. Engel & Richard J. Needs
We report a large-scale density-functional-theory study of the configuration space of water ice. We geometry optimise 74,963 ice structures, which are selected and constructed from over five million tetrahedral networks listed in the databases of Treacy and Deem, and the International Zeolite Association database. All prior knowledge of ice is set aside and we introduce generalised convex hulls to identify configurations stabilised by appropriate thermodynamic constraints. We thereby rediscover all known phases (I to XVII,...
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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Aliaksandr V. Yakutovich, Berend Smit, Rocio Mercado, Leopold Talirz, Maciej Haranczyk & Rueih-Sheng Fu
Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate the feasibility of using these frameworks for methane storage by using grand-canonical Monte Carlo (GCMC) simulations to calculate their deliverable capacities (DCs). From these calculations, we predict that the best structure in the database is linker91_C_linker91_C_tbd, a structure composed of carbon-carbon bonded triazine linkers in the tbd topology. This...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano E. Castelli, Andrea Cepellotti, Giovanni Pizzi & Nicola Marzari
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have been successfully synthesized or exfoliated. Here, we search for novel 2D materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van-der-Waals density-functional theory, validated...
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Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials

Amber K. Mace, Berend Smit, Ozge Kadioglu, Seda Keskin, Peter G. Boyd & Daniele Ongari
Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charges. This makes possible, for example, the computational screening of thousands of microporous structures to assess their performance for the adsorption of polar molecules. Recently, different variants of the original Qeq scheme were proposed to improve the quality of the...
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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Rocio Mercado, Aliaksandr V. Yakutovich, Rueih-Sheng Fu, Leopold Talirz, Maciej Haranczyk & Berend Smit
Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate the feasibility of using these frameworks for methane storage by using grand-canonical Monte Carlo (GCMC) simulations to calculate their deliverable capacities (DCs). From these calculations, we predict that the best structure in the database is linker91_C_linker91_C_tbd, a structure composed of carbon-carbon bonded triazine linkers in the tbd topology. This...
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Registration Year

  • 2018
    1,792,363

Resource Types

  • Dataset
    1,792,363

Affiliations

  • Imperial College London
    1,322
  • Centre for Ecology and Hydrology
    70
  • University of Iowa
    16
  • University of Illinois at Urbana Champaign
    15
  • Bangor University
    10
  • University of Exeter
    10
  • Loughborough University
    7
  • University of Oxford
    6
  • Queen Mary University of London
    5
  • Lancaster University
    5
  • University of Liverpool
    5
  • Max Planck Institute for Meteorology
    5
  • University of Sheffield
    5