Format
Sort by
Items per page

Send to

Choose Destination

Links from PubMed

Items: 1 to 20 of 102

1.

Influence of the modified Becke-Johnson exchange potential on thermoelectric properties: application to Mg2Si.

Boulet P, Record MC.

J Chem Phys. 2011 Dec 21;135(23):234702. doi: 10.1063/1.3666851.

PMID:
22191895
3.

Prediction for electronic, vibrational and thermoelectric properties of chalcopyrite AgX(X=In,Ga)Te2: PBE + U approach.

Yang J, Fan Q, Cheng X.

R Soc Open Sci. 2017 Oct 4;4(10):170750. doi: 10.1098/rsos.170750. eCollection 2017 Oct.

4.

Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo6S8 cathode.

Juran TR, Smeu M.

Phys Chem Chem Phys. 2017 Aug 9;19(31):20684-20690. doi: 10.1039/c7cp03378h.

PMID:
28737809
5.

Structural, bonding, and electronic properties of the hexagonal ferroelectric and paraelectric phases of LuMnO3 compound: a density functional theory study.

Sousa AM, Coutinho WS, Lima AF, Lalic MV.

J Chem Phys. 2015 Feb 21;142(7):074703. doi: 10.1063/1.4907787.

PMID:
25702020
6.

Theoretical investigations on the chemical bonding, electronic structure, and optical properties of the metal-organic framework MOF-5.

Yang LM, Vajeeston P, Ravindran P, Fjellvåg H, Tilset M.

Inorg Chem. 2010 Nov 15;49(22):10283-90. doi: 10.1021/ic100694w. Epub 2010 Oct 20.

PMID:
20961146
7.

Communication: Singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis.

Song JW, Giorgi G, Yamashita K, Hirao K.

J Chem Phys. 2013 Jun 28;138(24):241101. doi: 10.1063/1.4811775.

PMID:
23822220
8.

Generalized-gradient exchange-correlation hole obtained from a correlation factor ansatz.

Bahmann H, Ernzerhof M.

J Chem Phys. 2008 Jun 21;128(23):234104. doi: 10.1063/1.2937447.

PMID:
18570488
9.

Valence-band electronic structure of iron phthalocyanine: an experimental and theoretical photoelectron spectroscopy study.

Brena B, Puglia C, de Simone M, Coreno M, Tarafder K, Feyer V, Banerjee R, Göthelid E, Sanyal B, Oppeneer PM, Eriksson O.

J Chem Phys. 2011 Feb 21;134(7):074312. doi: 10.1063/1.3554212.

PMID:
21341849
10.

Hybrid functional study of proper and improper multiferroics.

Stroppa A, Picozzi S.

Phys Chem Chem Phys. 2010;12(20):5405-16. doi: 10.1039/b927508h. Epub 2010 May 5.

PMID:
20445921
11.

Universal correction for the Becke-Johnson exchange potential.

Räsänen E, Pittalis S, Proetto CR.

J Chem Phys. 2010 Jan 28;132(4):044112. doi: 10.1063/1.3300063.

PMID:
20113024
12.

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN.

Moses PG, Miao M, Yan Q, Van de Walle CG.

J Chem Phys. 2011 Feb 28;134(8):084703. doi: 10.1063/1.3548872.

PMID:
21361552
13.

High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory.

Griffiths GI, Misquitta AJ, Fortes AD, Pickard CJ, Needs RJ.

J Chem Phys. 2012 Aug 14;137(6):064506. doi: 10.1063/1.4737887.

PMID:
22897292
14.

Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties.

Yang LM, Ravindran P, Vajeeston P, Tilset M.

Phys Chem Chem Phys. 2012 Apr 14;14(14):4713-23. doi: 10.1039/c2cp24091b. Epub 2012 Mar 1.

PMID:
22382620
15.

Structural and electronic properties of lutecia from first principles.

Ning L, Zhang Y, Cui Z.

J Phys Condens Matter. 2009 Nov 11;21(45):455601. doi: 10.1088/0953-8984/21/45/455601. Epub 2009 Oct 23.

PMID:
21694015
16.
17.

The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set.

Paier J, Hirschl R, Marsman M, Kresse G.

J Chem Phys. 2005 Jun 15;122(23):234102.

PMID:
16008425
18.

Band gaps from the Tran-Blaha modified Becke-Johnson approach: a systematic investigation.

Jiang H.

J Chem Phys. 2013 Apr 7;138(13):134115. doi: 10.1063/1.4798706.

PMID:
23574216
19.

Density functional calculations of the electronic structure of 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione.

Hussain Reshak A, Stys D, Auluck S, Kityk IV.

Phys Chem Chem Phys. 2010 Mar 28;12(12):2975-80. doi: 10.1039/b920743k. Epub 2010 Feb 3.

PMID:
20449389
20.

Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations.

Ma Z, Liu X, Yu X, Shi C, Wang D.

Materials (Basel). 2017 Aug 8;10(8). pii: E912. doi: 10.3390/ma10080912.

Supplemental Content

Support Center