Detalhe da pesquisa
1.
Pressure-induced reconstructive phase transitions, polarization with metallicity, and enhanced hardness in antiperovskite MgCNi3.
Phys Chem Chem Phys
; 23(33): 18221-18226, 2021 Sep 07.
Artigo
Inglês
| MEDLINE | ID: mdl-34612285
2.
Structural Stability and Evolution of Medium-Sized Tantalum-Doped Boron Clusters: A Half-Sandwich-Structured TaB12- Cluster.
Inorg Chem
; 57(1): 343-350, 2018 Jan 02.
Artigo
Inglês
| MEDLINE | ID: mdl-29227653
3.
Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na20 Cluster.
Inorg Chem
; 56(3): 1241-1248, 2017 Feb 06.
Artigo
Inglês
| MEDLINE | ID: mdl-28105808
4.
Prediction of hypervalent molecules: investigation on MnC (M = Li, Na, K, Rb and Cs; n = 1-8) clusters.
Phys Chem Chem Phys
; 19(37): 25289-25297, 2017 Sep 27.
Artigo
Inglês
| MEDLINE | ID: mdl-28796272
5.
Large polarization and dielectric response in epitaxial SrZrO3 films.
Phys Chem Chem Phys
; 18(11): 7680-7, 2016 Mar 21.
Artigo
Inglês
| MEDLINE | ID: mdl-26908044
6.
Structural and relative stabilities, electronic properties, and hardness of iron tetraborides from first prinicples.
Inorg Chem
; 53(7): 3471-9, 2014 Apr 07.
Artigo
Inglês
| MEDLINE | ID: mdl-24605919
7.
Probing the structural, bonding, and magnetic properties of cobalt coordination complexes: co-benzene, co-pyridine, and co-pyrimidine.
J Phys Chem A
; 117(48): 12998-3008, 2013 Dec 05.
Artigo
Inglês
| MEDLINE | ID: mdl-24219660
8.
Structures, electrophilic properties, and hydrogen bonds of cytidine, uridine, and their radical anions: Microhydration effects.
J Chem Phys
; 139(2): 024305, 2013 Jul 14.
Artigo
Inglês
| MEDLINE | ID: mdl-23862941
9.
Formation and properties of iron-based magnetic superhalogens: a theoretical study.
J Chem Phys
; 139(10): 104304, 2013 Sep 14.
Artigo
Inglês
| MEDLINE | ID: mdl-24050341
10.
Phase stability, mechanical properties, hardness, and possible reactive routing of chromium triboride from first-principle investigations.
J Chem Phys
; 139(23): 234503, 2013 Dec 21.
Artigo
Inglês
| MEDLINE | ID: mdl-24359376
11.
Probing the structural and electronic properties of small vanadium monoxide clusters.
Phys Chem Chem Phys
; 14(15): 5272-83, 2012 Apr 21.
Artigo
Inglês
| MEDLINE | ID: mdl-22402784
12.
Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters.
Phys Chem Chem Phys
; 13(21): 10119-30, 2011 Jun 07.
Artigo
Inglês
| MEDLINE | ID: mdl-21519630
13.
Equilibrium geometries, stabilities, and electronic properties of the bimetallic M2-doped Au(n) (M = Ag, Cu; n = 1-10) clusters: comparison with pure gold clusters.
J Phys Chem A
; 115(5): 569-76, 2011 Feb 10.
Artigo
Inglês
| MEDLINE | ID: mdl-21192697
14.
Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters.
Phys Chem Chem Phys
; 12(19): 5156-65, 2010 May 21.
Artigo
Inglês
| MEDLINE | ID: mdl-20358129
15.
Geometries, stabilities, and electronic properties of small anion Mg-doped gold clusters: a density functional theory study.
J Phys Chem A
; 114(43): 11691-8, 2010 Nov 04.
Artigo
Inglês
| MEDLINE | ID: mdl-20936875
16.
Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI3 (M = Pb, Sn).
RSC Adv
; 10(21): 12432-12438, 2020 Mar 24.
Artigo
Inglês
| MEDLINE | ID: mdl-35497588
17.
Structural, electronic, and magnetic properties of gold cluster anions doped with zinc: Au(n)Zn- (2 < or = n < or = 10).
J Phys Chem A
; 113(51): 14022-8, 2009 Dec 24.
Artigo
Inglês
| MEDLINE | ID: mdl-19874045
18.
Theoretical study on local defect structure of (FeO4)(5-) clusters in YGG and LGG crystals.
Spectrochim Acta A Mol Biomol Spectrosc
; 73(2): 273-6, 2009 Jul 15.
Artigo
Inglês
| MEDLINE | ID: mdl-19297241
19.
Hydrostatic pressure induced structural phase transition and mechanical properties of fluoroperovskite.
J Phys Condens Matter
; 31(50): 505406, 2019 12 18.
Artigo
Inglês
| MEDLINE | ID: mdl-31491779
20.
Characterization of the high-pressure structural transition and thermodynamic properties in sodium chloride: a computational investigation on the basis of the density functional theory.
J Phys Chem B
; 112(44): 13898-905, 2008 Nov 06.
Artigo
Inglês
| MEDLINE | ID: mdl-18855434