Ab initio modeling of graphene layer functionalized with boron and nitrogen

2013 ◽  
Author(s):  
Magdalena Woińska ◽  
Karolina Milowska ◽  
Jacek A. Majewski
Keyword(s):  
Ab Initio ◽  
Graphene Layer ◽  
Ab Initio Modeling

Ab initio modeling of boron clustering in silicon

2000 ◽  
Vol 77 (13) ◽  
pp. 2018-2020 ◽  
Author(s):  
Xiang-Yang Liu ◽  
Wolfgang Windl ◽  
Michael P. Masquelier
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling

Ab-initio investigation of the influence of chemical compounds on graphene layer properties in fabricated IR detector

2016 ◽  
Author(s):  
L. Ruta ◽  
J. Wozny ◽  
N. Szczecinska ◽  
Z. Lisik
Keyword(s):  
Ab Initio ◽  
Graphene Layer ◽  
Chemical Compounds ◽  
Ir Detector

Measurement and ab initio modeling of the inelastic neutron scattering of solid N-methylformamide

1998 ◽  
Vol 108 (1) ◽  
pp. 351-358 ◽  
Author(s):  
Petr Bouř ◽  
Cheok N. Tam ◽  
Jana Sopková ◽  
Frans R. Trouw
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
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

Ab Initio Modeling of Near-Edge EELS Spectra for Chemisorbed Molecules

2021 ◽  
Author(s):  
Haili Jia ◽  
Canhui Wang ◽  
Chao Wang ◽  
Paulette Clancy
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling

Peptide models XXI. Side-chain/backbone conformational interconversions in HCO-l-Ser-NH2. Tracing relaxation paths by ab initio modeling. An exploratory study

1998 ◽  
Vol 455 (2-3) ◽  
pp. 315-338 ◽  
Author(s):  
András Perczel ◽  
Ödön Farkas ◽  
Imre Jákli ◽  
Imre G. Csizmadia
Keyword(s):  
Ab Initio ◽  
Exploratory Study ◽  
Side Chain ◽  
Ab Initio Modeling ◽  
Peptide Models

Quantum chemical ab initio modeling of molecular structure of K, Mg aspartate salts in aqueous media

2008 ◽  
Author(s):  
Vladimir S. Soldatov ◽  
Alexander L. Pushkarchuk ◽  
Zoya I. Kuvaeva
Keyword(s):  
Molecular Structure ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Aqueous Media ◽  
Ab Initio Modeling

scholarly journals Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

2018 ◽  
Vol 15 (1) ◽  
pp. 477-489 ◽  
Author(s):  
Meiyuan Guo ◽  
Erik Källman ◽  
Rahul V. Pinjari ◽  
Rafael C. Couto ◽  
Lasse Kragh Sørensen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Heme Iron ◽  
X Ray ◽  
Ab Initio Modeling ◽  
X Ray Absorption

Ab initio modeling of noncontact atomic force microscopy imaging of benzene on Cu(110) surface

2008 ◽  
Vol 108 (15) ◽  
pp. 2803-2812 ◽  
Author(s):  
N. Atodiresei ◽  
V. Caciuc ◽  
H. Hölscher ◽  
S. Blügel
Keyword(s):  
Atomic Force Microscopy ◽  
Ab Initio ◽  
Microscopy Imaging ◽  
Force Microscopy ◽  
Ab Initio Modeling ◽  
Atomic Force ◽  
Atomic Force Microscopy Imaging
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