308 related articles for article (PubMed ID: 17461612)
1. Long-range corrected density functional calculations of chemical reactions: redetermination of parameter.
Song JW; Hirosawa T; Tsuneda T; Hirao K
J Chem Phys; 2007 Apr; 126(15):154105. PubMed ID: 17461612
[TBL] [Abstract][Full Text] [Related]
2. Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).
Song JW; Watson MA; Nakata A; Hirao K
J Chem Phys; 2008 Nov; 129(18):184113. PubMed ID: 19045392
[TBL] [Abstract][Full Text] [Related]
3. An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).
Song JW; Tokura S; Sato T; Watson MA; Hirao K
J Chem Phys; 2007 Oct; 127(15):154109. PubMed ID: 17949134
[TBL] [Abstract][Full Text] [Related]
4. A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer.
Sato T; Tsuneda T; Hirao K
J Chem Phys; 2005 Sep; 123(10):104307. PubMed ID: 16178597
[TBL] [Abstract][Full Text] [Related]
5. Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory.
Rohrdanz MA; Herbert JM
J Chem Phys; 2008 Jul; 129(3):034107. PubMed ID: 18647016
[TBL] [Abstract][Full Text] [Related]
6. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.
Chiba M; Tsuneda T; Hirao K
J Chem Phys; 2006 Apr; 124(14):144106. PubMed ID: 16626179
[TBL] [Abstract][Full Text] [Related]
7. An improved long-range corrected hybrid functional with vanishing Hartree-Fock exchange at zero interelectronic distance (LC2gau-BOP).
Song JW; Watson MA; Hirao K
J Chem Phys; 2009 Oct; 131(14):144108. PubMed ID: 19831434
[TBL] [Abstract][Full Text] [Related]
8. Water cluster anions studied by the long-range corrected density functional theory.
Yagi K; Okano Y; Sato T; Kawashima Y; Tsuneda T; Hirao K
J Phys Chem A; 2008 Oct; 112(40):9845-53. PubMed ID: 18778041
[TBL] [Abstract][Full Text] [Related]
9. Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals.
Song JW; Watson MA; Sekino H; Hirao K
J Chem Phys; 2008 Jul; 129(2):024117. PubMed ID: 18624526
[TBL] [Abstract][Full Text] [Related]
10. First hyperpolarizability of polymethineimine with long-range corrected functionals.
Jacquemin D; Perpète EA; Medved' M; Scalmani G; Frisch MJ; Kobayashi R; Adamo C
J Chem Phys; 2007 May; 126(19):191108. PubMed ID: 17523788
[TBL] [Abstract][Full Text] [Related]
11. A localized orbital analysis of the thermochemical errors in hybrid density functional theory: achieving chemical accuracy via a simple empirical correction scheme.
Friesner RA; Knoll EH; Cao Y
J Chem Phys; 2006 Sep; 125(12):124107. PubMed ID: 17014166
[TBL] [Abstract][Full Text] [Related]
12. Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der Waals correlation.
Song JW; Tsuneda T; Sato T; Hirao K
Org Lett; 2010 Apr; 12(7):1440-3. PubMed ID: 20218635
[TBL] [Abstract][Full Text] [Related]
13. Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study.
Wong BM; Cordaro JG
J Chem Phys; 2008 Dec; 129(21):214703. PubMed ID: 19063571
[TBL] [Abstract][Full Text] [Related]
14. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
Pai CC; Li AH; Chao SD
J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
[TBL] [Abstract][Full Text] [Related]
15. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
Schwabe T; Grimme S
Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
[TBL] [Abstract][Full Text] [Related]
16. A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97).
Song JW; Peng D; Hirao K
J Comput Chem; 2011 Nov; 32(15):3269-75. PubMed ID: 21953560
[TBL] [Abstract][Full Text] [Related]
17. Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory.
Wong BM; Piacenza M; Della Sala F
Phys Chem Chem Phys; 2009 Jun; 11(22):4498-508. PubMed ID: 19475168
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory.
Lange AW; Rohrdanz MA; Herbert JM
J Phys Chem B; 2008 May; 112(20):6304-8. PubMed ID: 18438995
[TBL] [Abstract][Full Text] [Related]
20. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability.
Schwabe T; Grimme S
Phys Chem Chem Phys; 2007 Jul; 9(26):3397-406. PubMed ID: 17664963
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
