Predicting Crystal Morphology Using a Geometric Descriptor: A Comparative Study of Elemental Crystals with High-Throughput DFT Calculations

2020 ◽  
Vol 124 (29) ◽  
pp. 15920-15927
Author(s):  
Huan Ma ◽  
Yueyue Jiao ◽  
Wenping Guo ◽  
Xingchen Liu ◽  
Yongwang Li ◽  
...  
Keyword(s):  
Comparative Study ◽  
Dft Calculations ◽  
High Throughput ◽  
Crystal Morphology

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

2015 ◽  
Vol 17 (8) ◽  
pp. 5942-5953 ◽  
Author(s):  
Anubhav Jain ◽  
Geoffroy Hautier ◽  
Shyue Ping Ong ◽  
Stephen Dacek ◽  
Gerbrand Ceder
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
High Voltage ◽  
Cathode Materials ◽  
Inverse Relationship ◽  
Computational Study ◽  
Li Ion Battery ◽  
Thermal Safety ◽  
Li Ion

High voltage and high thermal safety are desirable characteristics of cathode materials, but difficult to achieve simultaneously DFT calculations on >1400 Li ion battery cathode materials indicate a complex inverse relationship between voltage and thermal safety.

scholarly journals New insights into phenazine-based organic redox flow batteries by using high-throughput DFT modelling

2020 ◽  
Vol 4 (11) ◽  
pp. 5513-5521 ◽  
Author(s):  
Carlos de la Cruz ◽  
Antonio Molina ◽  
Nagaraj Patil ◽  
Edgar Ventosa ◽  
Rebeca Marcilla ◽  
...  
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
Aqueous Media ◽  
Redox Potentials ◽  
Structure Property ◽  
Redox Flow Batteries ◽  
Structure Property Relationships ◽  
Flow Batteries ◽  
Dft Modelling ◽  
Interesting Structure

DFT calculations reveal interesting structure–property relationships of the redox potentials of phenazines in non-aqueous media.

High Throughput Experimental and Theoretical Predictive Screening of Materials − A Comparative Study of Search Strategies for New Fuel Cell Anode Catalysts

2003 ◽  
Vol 107 (40) ◽  
pp. 11013-11021 ◽  
Author(s):  
Peter Strasser ◽  
Qun Fan ◽  
Martin Devenney ◽  
W. Henry Weinberg ◽  
Ping Liu ◽  
...  
Keyword(s):  
Fuel Cell ◽  
Comparative Study ◽  
High Throughput ◽  
Search Strategies ◽  
Anode Catalysts ◽  
Cell Anode ◽  
Fuel Cell Anode

scholarly journals High-throughput Virtual Screening for Organic Electronics: A Comparative Study of Alternative Strategies

2021 ◽  
Author(s):  
Omer H Omar ◽  
Marcos del Cueto ◽  
Tahereh Nematiaram ◽  
Alessandro Troisi
Keyword(s):  
Virtual Screening ◽  
Comparative Study ◽  
Organic Electronics ◽  
High Throughput ◽  
Alternative Strategies ◽  
Methodological Choices ◽  
Screening Protocol ◽  
High Throughput Virtual Screening

We present a review of the field of high throughput virtual screening for organic electronics materials focusing on the sequence of methodological choices that determine each virtual screening protocol. These...

scholarly journals A high-throughput multi-microfluidic crystal generator (MMicroCryGen) platform for facile screening of polymorphism and crystal morphology for pharmaceutical compounds

Lab on a Chip ◽  
2018 ◽  
Vol 18 (15) ◽  
pp. 2235-2245 ◽  
Author(s):  
E. Simone ◽  
J. McVeigh ◽  
N. M. Reis ◽  
Z. K. Nagy
Keyword(s):  
Single Crystal ◽  
High Throughput ◽  
Crystal Morphology ◽  
Pharmaceutical Compounds ◽  
Fluid Handling ◽  
Complex Fluid

The MMicroCryGen allows single crystal generation and screening using 200 μL of solvent and without complex fluid handling (‘dipstick’ mode).

Comparative study of spectroscopic properties of α- or β-butyloxy-substituted tribenzotetraazachlorin-fullerene conjugates

2009 ◽  
Vol 13 (10) ◽  
pp. 999-1005 ◽  
Author(s):  
Takamitsu Fukuda ◽  
Hironori Kaneko ◽  
Nagao Kobayashi
Keyword(s):  
Circular Dichroism ◽  
Comparative Study ◽  
Dft Calculations ◽  
Absorption Spectra ◽  
Magnetic Circular Dichroism ◽  
Nickel Chloride ◽  
Spectroscopic Properties ◽  
Band Shift ◽  
Chloride Dihydrate ◽  
Circular Dichroïsm

Mixed condensation of 1,2-dicyanofullerene (1) and 3,6-dibutyloxyphthalonitrile (2a) in the presence of nickel chloride dihydrate ( NiCl2·2H2O ) in quinoline forms an α-hexabutyloxy-substituted tribenzotetraazachlorin (TBTAC)-fullerene ( C 60) conjugate (3). UV-vis absorption and magnetic circular dichroism (MCD) properties of 3 have been obtained, and the results compared with those of the β-substituted isomer (4). Although the absorption spectra of 3 and 4 are similar in shape, a significant band shift to longer wavelength is observed for 3. According to the results of DFT calculations, the observed spectroscopic differences are ascribed to differences in the distribution of the MO amplitudes at the α- and β-positions of the TBTAC moiety.

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