301 related articles for article (PubMed ID: 16852988)
1. Improved density functionals for water.
Dahlke EE; Truhlar DG
J Phys Chem B; 2005 Aug; 109(33):15677-83. PubMed ID: 16852988
[TBL] [Abstract][Full Text] [Related]
2. Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory.
Amin EA; Truhlar DG
J Chem Theory Comput; 2008 Jan; 4(1):75-85. PubMed ID: 26619981
[TBL] [Abstract][Full Text] [Related]
3. Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions.
Zhao Y; Truhlar DG
J Phys Chem A; 2005 Jun; 109(25):5656-67. PubMed ID: 16833898
[TBL] [Abstract][Full Text] [Related]
4. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.
Santra B; Michaelides A; Scheffler M
J Chem Phys; 2007 Nov; 127(18):184104. PubMed ID: 18020627
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene.
Leverentz HR; Truhlar DG
J Phys Chem A; 2008 Jul; 112(26):6009-16. PubMed ID: 18540587
[TBL] [Abstract][Full Text] [Related]
7. Semiempirical hybrid density functional with perturbative second-order correlation.
Grimme S
J Chem Phys; 2006 Jan; 124(3):034108. PubMed ID: 16438568
[TBL] [Abstract][Full Text] [Related]
8. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
Schultz NE; Zhao Y; Truhlar DG
J Phys Chem A; 2005 May; 109(19):4388-403. PubMed ID: 16833770
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases.
Zhao Y; Truhlar DG
J Phys Chem A; 2006 Sep; 110(35):10478-86. PubMed ID: 16942053
[TBL] [Abstract][Full Text] [Related]
11. Metal-phosphine bond strengths of the transition metals: a challenge for DFT.
Minenkov Y; Occhipinti G; Jensen VR
J Phys Chem A; 2009 Oct; 113(43):11833-44. PubMed ID: 19736907
[TBL] [Abstract][Full Text] [Related]
12. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
Zhang W; Truhlar DG; Tang M
J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
[TBL] [Abstract][Full Text] [Related]
13. How to compute isomerization energies of organic molecules with quantum chemical methods.
Grimme S; Steinmetz M; Korth M
J Org Chem; 2007 Mar; 72(6):2118-26. PubMed ID: 17286442
[TBL] [Abstract][Full Text] [Related]
14. Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods.
Zhao Y; Ng HT; Peverati R; Truhlar DG
J Chem Theory Comput; 2012 Aug; 8(8):2824-34. PubMed ID: 26592123
[TBL] [Abstract][Full Text] [Related]
15. Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets.
Tekarli SM; Drummond ML; Williams TG; Cundari TR; Wilson AK
J Phys Chem A; 2009 Jul; 113(30):8607-14. PubMed ID: 19572689
[TBL] [Abstract][Full Text] [Related]
16. Unrestricted prescriptions for open-shell singlet diradicals: using economical ab initio and density functional theory to calculate singlet-triplet gaps and bond dissociation curves.
Ess DH; Cook TC
J Phys Chem A; 2012 May; 116(20):4922-9. PubMed ID: 22578025
[TBL] [Abstract][Full Text] [Related]
17. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.
Yang K; Peverati R; Truhlar DG; Valero R
J Chem Phys; 2011 Jul; 135(4):044118. PubMed ID: 21806101
[TBL] [Abstract][Full Text] [Related]
18. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers.
Dahlke EE; Olson RM; Leverentz HR; Truhlar DG
J Phys Chem A; 2008 May; 112(17):3976-84. PubMed ID: 18393474
[TBL] [Abstract][Full Text] [Related]
19. Agreement between experiment and hybrid DFT calculations for O--H bond dissociation enthalpies in manganese complexes.
Lundberg M; Siegbahn PE
J Comput Chem; 2005 May; 26(7):661-7. PubMed ID: 15754304
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]
