Theoretical study of atomic relaxation, surface energy, electronic structure and properties of B2- and B19'-NiTi surfaces

Lu Chen; Ye-Fei Li; Qiao-Ling Zheng; Qing-Kun Liu; Yi-Min Gao; Bo Li; Chang-Meng Zhou

doi:10.7498/aps.68.20181944

Theoretical study of atomic relaxation, surface energy, electronic structure and properties of B2- and B19'-NiTi surfaces

Acta Physica Sinica ◽

10.7498/aps.68.20181944 ◽

2019 ◽

Vol 68 (5) ◽

pp. 053101

Author(s):

Lu Chen ◽

Ye-Fei Li ◽

Qiao-Ling Zheng ◽

Qing-Kun Liu ◽

Yi-Min Gao ◽

...

Keyword(s):

Electronic Structure ◽

Surface Energy ◽

Theoretical Study ◽

Structure And Properties ◽

Atomic Relaxation

Download Full-text

Anab initio theoretical study of electronic structure and properties of 2?-deoxyguanosine in gas phase and aqueous media

Journal of Computational Chemistry ◽

10.1002/jcc.10046 ◽

2002 ◽

Vol 23 (5) ◽

pp. 530-540 ◽

Cited By ~ 18

Author(s):

S. K. Mishra ◽

P. C. Mishra

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Theoretical Study ◽

Aqueous Media ◽

Structure And Properties

Download Full-text

Theoretical Study Of The Geometric, Electronic Structure And Properties Of Alternating Donor-Acceptor Conjugated Oligomers: Carbazole (Cbz)-Based 3,4-Ethylenedioxythiophene (Edot)

Advanced Materials Letters ◽

10.5185/amlett.2011.8292 ◽

2012 ◽

Vol 3 (4) ◽

pp. 266-272 ◽

Cited By ~ 4

Author(s):

Z. El Malki

Keyword(s):

Electronic Structure ◽

Theoretical Study ◽

Conjugated Oligomers ◽

Structure And Properties ◽

Donor Acceptor

Download Full-text

Theoretical study of the surface energy and electronic structure of pyrite FeS2 (100) using a total-energy pseudopotential method, CASTEP

Journal of Colloid and Interface Science ◽

10.1016/j.jcis.2003.08.028 ◽

2004 ◽

Vol 270 (1) ◽

pp. 127-132 ◽

Cited By ~ 24

Author(s):

Guanzhou Qiu ◽

Qi Xiao ◽

Yuehua Hu ◽

Wenqing Qin ◽

Dianzuo Wang

Keyword(s):

Electronic Structure ◽

Surface Energy ◽

Total Energy ◽

Theoretical Study ◽

Pseudopotential Method

Download Full-text

ChemInform Abstract: A THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND PROPERTIES OF SOME FIVE-MEMBERED HETEROCYCLIC COMPOUNDS: PYRAZOLE, IMIDAZOLE, FURAN, ISOXAZOLE, 1,2,5-OXADIAZOLE AND 1,3,4-OXADIAZOLE

Chemischer Informationsdienst ◽

10.1002/chin.197911075 ◽

1979 ◽

Vol 10 (11) ◽

Author(s):

T.-K. HA

Keyword(s):

Electronic Structure ◽

Heterocyclic Compounds ◽

Theoretical Study ◽

Structure And Properties

Download Full-text

Experimental and theoretical study of the arrangement, electronic structure and properties of neutral paramagnetic binuclear nitrosyl iron complexes with azaheterocyclic thyolyls having ‘S–C–N type’ coordination of bridging ligands

Inorganica Chimica Acta ◽

10.1016/j.ica.2008.11.009 ◽

2009 ◽

Vol 362 (7) ◽

pp. 2499-2504 ◽

Cited By ~ 15

Author(s):

Alexander F. Shestakov ◽

Yuri M. Shul’ga ◽

Nina S. Emel’yanova ◽

Nataliya A. Sanina ◽

Tatyana N. Rudneva ◽

...

Keyword(s):

Electronic Structure ◽

Theoretical Study ◽

Iron Complexes ◽

Structure And Properties ◽

Bridging Ligands ◽

Nitrosyl Iron Complexes

Download Full-text

Solvent Effects on Solute Electronic Structure and Properties: Theoretical Study of a Betaine Dye Molecule in Polar Solvents

The Journal of Physical Chemistry A ◽

10.1021/jp0041104 ◽

2001 ◽

Vol 105 (3) ◽

pp. 558-565 ◽

Cited By ~ 31

Author(s):

Tateki Ishida ◽

Peter J. Rossky

Keyword(s):

Electronic Structure ◽

Solvent Effects ◽

Theoretical Study ◽

Structure And Properties ◽

Polar Solvents ◽

Dye Molecule

Download Full-text

Theoretical study on electronic structure and properties of solid carbon dioxide

Acta Physica Sinica ◽

10.7498/aps.60.067102 ◽

2011 ◽

Vol 60 (6) ◽

pp. 067102

Author(s):

Qu Nian-Rui ◽

Gao Fa-Ming

Keyword(s):

Carbon Dioxide ◽

Electronic Structure ◽

Theoretical Study ◽

Solid Carbon ◽

Structure And Properties ◽

Solid Carbon Dioxide

Download Full-text

A theoretical study of the electronic structure and properties of some five-membered heterocyclic compounds: pyrazole, imidazole, furan, isoxazole, 1,2,5-oxadiazole and 1,3,4-oxadiazole

Journal of Molecular Structure ◽

10.1016/0022-2860(79)80272-0 ◽

1979 ◽

Vol 51 ◽

pp. 87-98 ◽

Cited By ~ 25

Author(s):

Tae-Kyu Ha

Keyword(s):

Electronic Structure ◽

Heterocyclic Compounds ◽

Theoretical Study ◽

Structure And Properties

Download Full-text

Theoretical study on the electronic structure and properties of synthetic MoFe3S3 compounds

International Journal of Quantum Chemistry ◽

10.1002/qua.1538 ◽

2001 ◽

Vol 85 (4-5) ◽

pp. 469-474 ◽

Cited By ~ 1

Author(s):

K. K. Stavrev ◽

S. Urahata ◽

T. Herz ◽

J. Han ◽

D. Coucouvanis

Keyword(s):

Electronic Structure ◽

Theoretical Study ◽

Structure And Properties

Download Full-text

EXPERIMENTAL AND THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE OF ZINC PHTHALOCYANINES ZnPc and ZnPcF16

Журнал структурной химии ◽

10.26902/jsc_id52853 ◽

2020 ◽

Vol 61 (3) ◽

Keyword(s):

Electronic Structure ◽

Theoretical Study ◽

Zinc Phthalocyanines

Download Full-text