Cu decorated functionalized Graphene for Arsenic sensing in Water: A First Principles Analysis

2021 ◽  
pp. 149700
Author(s):  
Monika Srivastava ◽  
Anurag Srivastava
Keyword(s):  
First Principles ◽  
Functionalized Graphene ◽  
Arsenic Sensing

Oxocarbon-functionalized graphene as a lithium-ion battery cathode: a first-principles investigation

2018 ◽  
Vol 20 (11) ◽  
pp. 7447-7456 ◽  
Author(s):  
Zicheng Wang ◽  
Shuzhou Li ◽  
Yaping Zhang ◽  
Huaizhe Xu
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Electrode Materials ◽  
Low Cost ◽  
Lithium Ion ◽  
Environmentally Friendly ◽  
Functionalized Graphene ◽  
Li Ion Battery ◽  
Battery Electrode ◽  
Li Ion

In recent years, organic-based, especially carbonyl-based, Li-ion battery electrode materials have attracted great attention due to their low-cost, environmentally friendly nature and strong Li-ion bonding abilities.

Improvement on adsorption of amino-carboxy-functionalized graphene: A first-principles study

2020 ◽  
Vol 110 ◽  
pp. 108107
Author(s):  
G. Román ◽  
E. Noseda Grau ◽  
A. Díaz Compañy ◽  
A. Juan ◽  
L. Sourrouille ◽  
...  
Keyword(s):  
First Principles ◽  
Functionalized Graphene ◽  
First Principles Study

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
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