ab initio modeling
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Ab initio modeling of helically periodic nanostructures using CRYSTAL17: A general algorithm first applied to nanohelicenes

2022 ◽  
Vol 203 ◽  
pp. 111063
Author(s):  
Vitaly V. Porsev ◽  
Andrei V. Bandura ◽  
Robert A. Evarestov
Keyword(s):  
Ab Initio ◽  
General Algorithm ◽  
Periodic Nanostructures ◽  
Ab Initio Modeling

Ab Initio Modeling of the ZnO-Cu(111) Interface

2021 ◽  
Author(s):  
Krishnakanta Mondal ◽  
Megha ◽  
Arup Banerjee ◽  
Alessandro Fortunelli ◽  
Michael Walter ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling

Ab Initio Modeling of the Effect of the Position and Properties of Ordered Vacancies on the Magnetic State of a Graphene Monolayer

2021 ◽  
Author(s):  
M. M. Asadov ◽  
S. N. Mustafaeva ◽  
S. S. Guseinova ◽  
V. F. Lukichev ◽  
D. B. Tagiev
Keyword(s):  
Ab Initio ◽  
Magnetic State ◽  
Graphene Monolayer ◽  
Ab Initio Modeling

Ab initio modeling of slip activity in body-centered cubic chromium

2021 ◽  
pp. 117485
Author(s):  
Baptiste Bienvenu ◽  
Emmanuel Clouet
Keyword(s):  
Ab Initio ◽  
Body Centered Cubic ◽  
Ab Initio Modeling ◽  
Slip Activity

Ab initio modeling of few-layer dilute magnetic semiconductors

2021 ◽  
Author(s):  
Sabyasachi Tiwari ◽  
Maarten L. Van de Put ◽  
Bart Soree ◽  
William G. Vandenberghe
Keyword(s):  
Ab Initio ◽  
Magnetic Semiconductors ◽  
Dilute Magnetic Semiconductors ◽  
Ab Initio Modeling

Recent Progress toward Ab Initio Modeling of Electrocatalysis

2021 ◽  
pp. 8924-8931
Author(s):  
Jia-Bo Le ◽  
Xiao-Hui Yang ◽  
Yong-Bin Zhuang ◽  
Mei Jia ◽  
Jun Cheng
Keyword(s):  
Ab Initio ◽  
Recent Progress ◽  
Ab Initio Modeling

Ab initio modeling of electrochemical interfaces and determination of electrode potentials

2021 ◽  
pp. 173-200
Author(s):  
Jia‐Bo Le ◽  
Xiao‐Hui Yang ◽  
Yong‐Bing Zhuang ◽  
Feng Wang ◽  
Jun Cheng
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling ◽  
Electrode Potentials ◽  
Electrochemical Interfaces

scholarly journals Ab-initio Modeling of Functionalized 2D-Stanene nanostructure in context of FET based Toxic Gas Sensor

2021 ◽  
Vol 1166 (1) ◽  
pp. 012052
Author(s):  
Swati Verma ◽  
Arun Kumar ◽  
Hemant Kumar ◽  
Rahul Baghel ◽  
Latika Pinjarkar ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Sensor ◽  
Ab Initio Modeling ◽  
Toxic Gas
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