From Ab Initio Calculations to Multiscale Design of Si/C Core–Shell Particles for Li-Ion Anodes

Nano Letters ◽  
2014 ◽  
Vol 14 (4) ◽  
pp. 2140-2149 ◽  
Author(s):  
Maria E. Stournara ◽  
Yue Qi ◽  
Vivek B. Shenoy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Core Shell ◽  
Li Ion ◽  
Shell Particles

Phase stability of Li–Mn–O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations

2014 ◽  
Vol 16 (23) ◽  
pp. 11233-11242 ◽  
Author(s):  
R. C. Longo ◽  
F. T. Kong ◽  
Santosh KC ◽  
M. S. Park ◽  
J. Yoon ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Cathode Materials ◽  
Chemical Potential ◽  
Li Ion Batteries ◽  
Li Ion ◽  
O Phase

The Li–Mn–O phase diagram as a function of the chemical potential of Li and O and the pH.

Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries

2018 ◽  
Vol 143 ◽  
pp. 27-31 ◽  
Author(s):  
Nicolas Dardenne ◽  
Geoffroy Hautier ◽  
Jean-François Gohy ◽  
Jean-Christophe Charlier ◽  
Gian-Marco Rignanese
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cell Voltage ◽  
Organic Radical ◽  
Open Cell ◽  
Li Ion

scholarly journals Are disulfide bonds resilient to double ionization? Insights from coincidence spectroscopy and ab initio calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (58) ◽  
pp. 35039-35048
Author(s):  
Lautaro R. Varas ◽  
Felipe Fantuzzi ◽  
Lúcia Helena Coutinho ◽  
Rafael B. Bernini ◽  
Marco Antonio Chaer Nascimento ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermodynamic Stability ◽  
Disulfide Bonds ◽  
Double Ionization ◽  
Core Shell ◽  
Multiply Charged ◽  
Ionization Processes ◽  
Shell Ionization ◽  
Coincidence Spectroscopy

Disulfide bonds (–S–S–) are severely damaged as a consequence of sulfur core–shell ionization processes, which is related to their low thermodynamic stability in multiply-charged systems.

Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries

2015 ◽  
Vol 119 (41) ◽  
pp. 23373-23378 ◽  
Author(s):  
Nicolas Dardenne ◽  
Xavier Blase ◽  
Geoffroy Hautier ◽  
Jean-Christophe Charlier ◽  
Gian-Marco Rignanese
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cell Voltage ◽  
Organic Radical ◽  
Open Cell ◽  
Li Ion

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
Sign in / Sign up

Export Citation Format

Share Document