First-principles study of the composition, structure, and stability of the FeO (111) surface

Physical Review B ◽

10.1103/physrevb.72.155446 ◽

2005 ◽

Vol 72 (15) ◽

Author(s):

Y. L. Li ◽

K. L. Yao ◽

Z. L. Liu ◽

G. Y. Gao

Keyword(s):

First Principles ◽

Structure And Stability ◽

First Principles Study ◽

Composition Structure

Download Full-text

Role of Carbon Monoxide in Catalyst Reconstruction for CO Hydrogenation: First-Principles Study of the Composition, Structure, and Stability of Cu/Co(101̅2) as a Function of CO Pressure

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b09527 ◽

2017 ◽

Vol 121 (4) ◽

pp. 2181-2191 ◽

Author(s):

Greg Collinge ◽

Norbert Kruse ◽

Jean-Sabin McEwen

Keyword(s):

Carbon Monoxide ◽

First Principles ◽

Co Hydrogenation ◽

Structure And Stability ◽

First Principles Study ◽

Composition Structure

Download Full-text

Can we predict the structure and stability of molecular crystals under increased pressure? First-principles study of glycine phase transitions

Journal of Computational Chemistry ◽

10.1002/jcc.25198 ◽

2018 ◽

Vol 39 (19) ◽

pp. 1300-1306 ◽

Author(s):

Łukasz Szeleszczuk ◽

Dariusz Maciej Pisklak ◽

Monika Zielińska-Pisklak

Keyword(s):

Phase Transitions ◽

First Principles ◽

Molecular Crystals ◽

Structure And Stability ◽

First Principles Study ◽

Increased Pressure

Download Full-text

First principles study on surface structure and stability of alloyed cementite doped with Cr

Materials Letters ◽

10.1016/j.matlet.2013.02.095 ◽

2013 ◽

Vol 100 ◽

pp. 170-172 ◽

Author(s):

Yang Gao ◽

Zhiqing Lv ◽

Shuhua Sun ◽

Minggui Qu ◽

Zhongping Shi ◽

...

Keyword(s):

Surface Structure ◽

First Principles ◽

Structure And Stability ◽

First Principles Study ◽

Alloyed Cementite

Download Full-text

First-principles study of the structure and stability of twin boundaries in β-Sn

The Proceedings of The Computational Mechanics Conference ◽

10.1299/jsmecmd.2014.27.43 ◽

2014 ◽

Vol 2014.27 (0) ◽

pp. 43-44

Author(s):

Yusuke KINOSHITA ◽

Shota KATO ◽

Nobutada OHNO

Keyword(s):

First Principles ◽

Twin Boundaries ◽

Structure And Stability ◽

First Principles Study

Download Full-text

First-principles study of crystal structure and stability of Al?Mg?Si?(Cu) precipitates

Acta Materialia ◽

10.1016/j.actamat.2004.05.037 ◽

2004 ◽

Vol 52 (14) ◽

pp. 4213-4227 ◽

Author(s):

C RAVI

Keyword(s):

Crystal Structure ◽

First Principles ◽

Structure And Stability ◽

First Principles Study

Download Full-text

Electronic Structure and Stability of Ultranarrow Single-Layer SnS2 Nanoribbons: A First-Principles Study

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2010.1590 ◽

2010 ◽

Vol 7 (10) ◽

pp. 2100-2103 ◽

Author(s):

Linze Li ◽

Hong Li ◽

Jing Zhou ◽

Jing Lu ◽

Rui Qin ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

Single Layer ◽

Structure And Stability ◽

First Principles Study

Download Full-text

Magnetic configuration, electronic structure, and stability of the low-index surfaces ofη-Mn3N2: A first-principles study

Physical Review B ◽

10.1103/physrevb.86.155455 ◽

2012 ◽

Vol 86 (15) ◽

Author(s):

Andrzej Kędziorski ◽

M. Carmen Muñoz

Keyword(s):

Electronic Structure ◽

First Principles ◽

Magnetic Configuration ◽

Structure And Stability ◽

First Principles Study

Download Full-text

A First-Principles Study of the Electronic Structure and Stability of a Lithium Aluminum Hydride for Hydrogen Storage

The Journal of Physical Chemistry B ◽

10.1021/jp0603280 ◽

2006 ◽

Vol 110 (13) ◽

pp. 6906-6910 ◽

Author(s):

Y. Song ◽

R. Singh ◽

Z. X. Guo

Keyword(s):

Electronic Structure ◽

Hydrogen Storage ◽

First Principles ◽

Lithium Aluminum Hydride ◽

Aluminum Hydride ◽

Lithium Aluminum ◽

Structure And Stability ◽

First Principles Study

Download Full-text

First-principles study of structure and stability in Si–C–O-based materials

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_22 ◽

2012 ◽

pp. 197-201

Author(s):

A. Morales-García ◽

M. Marqués ◽

J. M. Menéndez ◽

D. Santamaría-Pérez ◽

V. G. Baonza ◽

...

Keyword(s):

First Principles ◽

Structure And Stability ◽

First Principles Study

Download Full-text

A First-Principles Study of the Electronic Structure and Stability of a Lithium Aluminum Hydride for Hydrogen Storage.

10.1002/chin.200630002 ◽

2006 ◽

Vol 37 (30) ◽

Author(s):

Y. Song ◽

R. Singh ◽

Z. X. Guo

Keyword(s):

Electronic Structure ◽

Hydrogen Storage ◽

First Principles ◽

Lithium Aluminum Hydride ◽

Aluminum Hydride ◽

Lithium Aluminum ◽

Structure And Stability ◽

First Principles Study

Download Full-text