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Items: 1 to 20 of 269

1.

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional.

Heyd J, Peralta JE, Scuseria GE, Martin RL.

J Chem Phys. 2005 Nov 1;123(17):174101.

PMID:
16375511
3.

Calculation of semiconductor band gaps with the M06-L density functional.

Zhao Y, Truhlar DG.

J Chem Phys. 2009 Feb 21;130(7):074103. doi: 10.1063/1.3076922.

PMID:
19239280
4.

Accurate solid-state band gaps via screened hybrid electronic structure calculations.

Brothers EN, Izmaylov AF, Normand JO, Barone V, Scuseria GE.

J Chem Phys. 2008 Jul 7;129(1):011102. doi: 10.1063/1.2955460.

PMID:
18624460
5.

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional.

Lucero MJ, Henderson TM, Scuseria GE.

J Phys Condens Matter. 2012 Apr 11;24(14):145504. doi: 10.1088/0953-8984/24/14/145504. Epub 2012 Mar 15.

PMID:
22417942
6.

Influence of the exchange screening parameter on the performance of screened hybrid functionals.

Krukau AV, Vydrov OA, Izmaylov AF, Scuseria GE.

J Chem Phys. 2006 Dec 14;125(22):224106.

PMID:
17176133
7.

Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional.

Hay PJ, Martin RL, Uddin J, Scuseria GE.

J Chem Phys. 2006 Jul 21;125(3):34712.

PMID:
16863378
8.

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space.

Moussa JE, Schultz PA, Chelikowsky JR.

J Chem Phys. 2012 May 28;136(20):204117. doi: 10.1063/1.4722993.

PMID:
22667550
9.

Screened hybrid density functionals applied to solids.

Paier J, Marsman M, Hummer K, Kresse G, Gerber IC, Angyán JG.

J Chem Phys. 2006 Apr 21;124(15):154709. Erratum in: J Chem Phys. 2006 Dec 28;125(24):249901.

PMID:
16674253
10.

Electronic level alignment at a metal-molecule interface from a short-range hybrid functional.

Biller A, Tamblyn I, Neaton JB, Kronik L.

J Chem Phys. 2011 Oct 28;135(16):164706. doi: 10.1063/1.3655357.

PMID:
22047262
11.

Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional.

Barone V, Hod O, Peralta JE, Scuseria GE.

Acc Chem Res. 2011 Apr 19;44(4):269-79. doi: 10.1021/ar100137c. Epub 2011 Mar 9.

PMID:
21388164
12.

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors.

Peverati R, Truhlar DG.

J Chem Phys. 2012 Apr 7;136(13):134704. doi: 10.1063/1.3698285.

13.

Assessment and validation of a screened Coulomb hybrid density functional.

Heyd J, Scuseria GE.

J Chem Phys. 2004 Apr 22;120(16):7274-80.

PMID:
15267636
14.

The role of range-separated Hartree-Fock exchange in the calculation of magnetic exchange couplings in transition metal complexes.

Phillips JJ, Peralta JE.

J Chem Phys. 2011 Jan 21;134(3):034108. doi: 10.1063/1.3531696.

PMID:
21261331
15.

Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids.

Gerber IC, Angyán JG, Marsman M, Kresse G.

J Chem Phys. 2007 Aug 7;127(5):054101.

PMID:
17688328
16.

Comparison of DFT methods for molecular orbital eigenvalue calculations.

Zhang G, Musgrave CB.

J Phys Chem A. 2007 Mar 1;111(8):1554-61. Epub 2007 Feb 6.

PMID:
17279730
17.

Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems.

Rivero P, Moreira Ide P, Illas F, Scuseria GE.

J Chem Phys. 2008 Nov 14;129(18):184110. doi: 10.1063/1.3006419.

PMID:
19045389
18.

The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals.

Henderson TM, Izmaylov AF, Scuseria GE, Savin A.

J Chem Phys. 2007 Dec 14;127(22):221103.

PMID:
18081380
19.

Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study.

Wen XD, Martin RL, Roy LE, Scuseria GE, Rudin SP, Batista ER, McCleskey TM, Scott BL, Bauer E, Joyce JJ, Durakiewicz T.

J Chem Phys. 2012 Oct 21;137(15):154707. doi: 10.1063/1.4757615.

PMID:
23083184
20.

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
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