379 related articles for article (PubMed ID: 16331945)
1. Binding energy curves from nonempirical density functionals II. van der Waals bonds in rare-gas and alkaline-earth diatomics.
Ruzsinszky A; Perdew JP; Csonka GI
J Phys Chem A; 2005 Dec; 109(48):11015-21. PubMed ID: 16331945
[TBL] [Abstract][Full Text] [Related]
2. Binding energy curves from nonempirical density functionals. I. Covalent bonds in closed-shell and radical molecules.
Ruzsinszky A; Perdew JP; Csonka GI
J Phys Chem A; 2005 Dec; 109(48):11006-14. PubMed ID: 16331944
[TBL] [Abstract][Full Text] [Related]
3. Test of a nonempirical density functional: short-range part of the van der Waals interaction in rare-gas dimers.
Tao J; Perdew JP
J Chem Phys; 2005 Mar; 122(11):114102. PubMed ID: 15836196
[TBL] [Abstract][Full Text] [Related]
4. Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.
Perdew JP; Ruzsinszky A; Tao J; Staroverov VN; Scuseria GE; Csonka GI
J Chem Phys; 2005 Aug; 123(6):62201. PubMed ID: 16122287
[TBL] [Abstract][Full Text] [Related]
5. Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies.
Tao J; Tretiak S; Zhu JX
J Chem Phys; 2008 Feb; 128(8):084110. PubMed ID: 18315036
[TBL] [Abstract][Full Text] [Related]
6. Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional.
Perdew JP; Tao J; Staroverov VN; Scuseria GE
J Chem Phys; 2004 Apr; 120(15):6898-911. PubMed ID: 15267588
[TBL] [Abstract][Full Text] [Related]
7. Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers.
Kanai Y; Wang X; Selloni A; Car R
J Chem Phys; 2006 Dec; 125(23):234104. PubMed ID: 17190544
[TBL] [Abstract][Full Text] [Related]
8. The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry.
Furche F; Perdew JP
J Chem Phys; 2006 Jan; 124(4):044103. PubMed ID: 16460145
[TBL] [Abstract][Full Text] [Related]
9. London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes.
Gerber IC; Angyán JG
J Chem Phys; 2007 Jan; 126(4):044103. PubMed ID: 17286458
[TBL] [Abstract][Full Text] [Related]
10. Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction.
Csonka GI; Vydrov OA; Scuseria GE; Ruzsinszky A; Perdew JP
J Chem Phys; 2007 Jun; 126(24):244107. PubMed ID: 17614537
[TBL] [Abstract][Full Text] [Related]
11. Assessing the performance of the recent meta-GGA density functionals for describing the lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and transition metals.
Jana S; Sharma K; Samal P
J Chem Phys; 2018 Oct; 149(16):164703. PubMed ID: 30384757
[TBL] [Abstract][Full Text] [Related]
12. Small clusters of aluminum and tin: highly correlated calculations and validation of density functional procedures.
Drebov N; Ahlrichs R
J Chem Phys; 2011 Mar; 134(12):124308. PubMed ID: 21456663
[TBL] [Abstract][Full Text] [Related]
13. A first-principles study of weakly bound molecules using exact exchange and the random phase approximation.
Nguyen HV; Galli G
J Chem Phys; 2010 Jan; 132(4):044109. PubMed ID: 20113021
[TBL] [Abstract][Full Text] [Related]
14. Calculation of semiconductor band gaps with the M06-L density functional.
Zhao Y; Truhlar DG
J Chem Phys; 2009 Feb; 130(7):074103. PubMed ID: 19239280
[TBL] [Abstract][Full Text] [Related]
15. Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment.
Haunschild R; Odashima MM; Scuseria GE; Perdew JP; Capelle K
J Chem Phys; 2012 May; 136(18):184102. PubMed ID: 22583272
[TBL] [Abstract][Full Text] [Related]
16. Short-range exchange and correlation energy density functionals: beyond the local-density approximation.
Toulouse J; Colonna F; Savin A
J Chem Phys; 2005 Jan; 122(1):14110. PubMed ID: 15638645
[TBL] [Abstract][Full Text] [Related]
17. Assessing a new nonempirical density functional: difficulties in treating pi-conjugation effects.
Sancho-García JC
J Chem Phys; 2006 Mar; 124(12):124112. PubMed ID: 16599667
[TBL] [Abstract][Full Text] [Related]
18. Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals.
Janthon P; Luo SA; Kozlov SM; Viñes F; Limtrakul J; Truhlar DG; Illas F
J Chem Theory Comput; 2014 Sep; 10(9):3832-9. PubMed ID: 26588528
[TBL] [Abstract][Full Text] [Related]
19. Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions.
Hao P; Sun J; Xiao B; Ruzsinszky A; Csonka GI; Tao J; Glindmeyer S; Perdew JP
J Chem Theory Comput; 2013 Jan; 9(1):355-63. PubMed ID: 26589038
[TBL] [Abstract][Full Text] [Related]
20. The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems.
Xu X; Goddard WA
J Chem Phys; 2004 Sep; 121(9):4068-82. PubMed ID: 15332952
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
