1183 related articles for article (PubMed ID: 17581042)
21. The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13.
Piotrowski MJ; Piquini P; Cândido L; Da Silva JL
Phys Chem Chem Phys; 2011 Oct; 13(38):17242-8. PubMed ID: 21879054
[TBL] [Abstract][Full Text] [Related]
22. Fluctuation-dissipation theorem density-functional theory.
Furche F; Van Voorhis T
J Chem Phys; 2005 Apr; 122(16):164106. PubMed ID: 15945671
[TBL] [Abstract][Full Text] [Related]
23. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions.
Goerigk L; Grimme S
Phys Chem Chem Phys; 2011 Apr; 13(14):6670-88. PubMed ID: 21384027
[TBL] [Abstract][Full Text] [Related]
24. Ab initio study of the spectroscopy of AgBr: a CASSCF + Averaged Coupled Pair Functional approach to the lowest excited states including spin-orbit couplings.
Amaro-Estrada JI; Ramírez-Solís A
J Chem Phys; 2009 Sep; 131(12):124308. PubMed ID: 19791882
[TBL] [Abstract][Full Text] [Related]
25. 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]
26. From local hybrid functionals to "localized local hybrid" potentials: formalism and thermochemical tests.
Arbuznikov AV; Kaupp M; Bahmann H
J Chem Phys; 2006 May; 124(20):204102. PubMed ID: 16774314
[TBL] [Abstract][Full Text] [Related]
27. Validation of double-hybrid density functionals for electric response properties of transition-metal systems: a new paradigm based on physical considerations.
Alipour M
J Phys Chem A; 2013 Apr; 117(13):2884-90. PubMed ID: 23521703
[TBL] [Abstract][Full Text] [Related]
28. Magnetic exchange couplings evaluated with Rung 3.5 density functionals.
Phillips JJ; Peralta JE; Janesko BG
J Chem Phys; 2011 Jun; 134(21):214101. PubMed ID: 21663338
[TBL] [Abstract][Full Text] [Related]
29. Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids.
Tran F; Stelzl J; Blaha P
J Chem Phys; 2016 May; 144(20):204120. PubMed ID: 27250292
[TBL] [Abstract][Full Text] [Related]
30. Density functionals for inorganometallic and organometallic chemistry.
Schultz NE; Zhao Y; Truhlar DG
J Phys Chem A; 2005 Dec; 109(49):11127-43. PubMed ID: 16331896
[TBL] [Abstract][Full Text] [Related]
31. Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study.
De Jong GT; Geerke DP; Diefenbach A; Solà M; Bickelhaupt FM
J Comput Chem; 2005 Jul; 26(10):1006-20. PubMed ID: 15880815
[TBL] [Abstract][Full Text] [Related]
32. Ab initio correlation functionals from second-order perturbation theory.
Schweigert IV; Lotrich VF; Bartlett RJ
J Chem Phys; 2006 Sep; 125(10):104108. PubMed ID: 16999516
[TBL] [Abstract][Full Text] [Related]
33. 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]
34. Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule.
Guan J; Wang F; Ziegler T; Cox H
J Chem Phys; 2006 Jul; 125(4):44314. PubMed ID: 16942149
[TBL] [Abstract][Full Text] [Related]
35. Low-lying electronic states of M(3)O(9)(-) and M(3)O(9)(2-) (M = Mo, W).
Li S; Dixon DA
J Phys Chem A; 2007 Nov; 111(43):11093-9. PubMed ID: 17929780
[TBL] [Abstract][Full Text] [Related]
36. Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.
Pierloot K; Vancoillie S
J Chem Phys; 2008 Jan; 128(3):034104. PubMed ID: 18205485
[TBL] [Abstract][Full Text] [Related]
37. Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory.
Schweigert IV; Bartlett RJ
J Chem Phys; 2008 Sep; 129(12):124109. PubMed ID: 19045008
[TBL] [Abstract][Full Text] [Related]
38. Scaled density functional theory correlation functionals.
Ghouri MM; Singh S; Ramachandran B
J Phys Chem A; 2007 Oct; 111(41):10390-9. PubMed ID: 17602600
[TBL] [Abstract][Full Text] [Related]
39. Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential.
Grabowski I; Teale AM; Śmiga S; Bartlett RJ
J Chem Phys; 2011 Sep; 135(11):114111. PubMed ID: 21950854
[TBL] [Abstract][Full Text] [Related]
40. Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals.
Takatani T; Sears JS; Sherrill CD
J Phys Chem A; 2010 Nov; 114(43):11714-8. PubMed ID: 20942498
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
