424 related articles for article (PubMed ID: 19831430)
21. A highly accurate potential energy curve for the mercury dimer.
Pahl E; Figgen D; Thierfelder C; Peterson KA; Calvo F; Schwerdtfeger P
J Chem Phys; 2010 Mar; 132(11):114301. PubMed ID: 20331291
[TBL] [Abstract][Full Text] [Related]
22. Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for C(n)H(2n+2) where n = 2 --> 4.
Aguilera-Iparraguirre J; Curran HJ; Klopper W; Simmie JM
J Phys Chem A; 2008 Jul; 112(30):7047-54. PubMed ID: 18610940
[TBL] [Abstract][Full Text] [Related]
23. Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium.
Lehtonen O; Sundholm D; Send R; Johansson MP
J Chem Phys; 2009 Jul; 131(2):024301. PubMed ID: 19603985
[TBL] [Abstract][Full Text] [Related]
24. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M
J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269
[TBL] [Abstract][Full Text] [Related]
25. Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: the VCC[2pt3] model.
Seidler P; Matito E; Christiansen O
J Chem Phys; 2009 Jul; 131(3):034115. PubMed ID: 19624189
[TBL] [Abstract][Full Text] [Related]
26. Accurate quantum-chemical prediction of enthalpies of formation of small molecules in the gas phase.
Klopper W; Noga J
Chemphyschem; 2003 Jan; 4(1):32-48. PubMed ID: 12596464
[TBL] [Abstract][Full Text] [Related]
27. Accurate ab initio binding energies of alkaline earth metal clusters.
Lee JS
J Phys Chem A; 2005 Dec; 109(51):11927-32. PubMed ID: 16366644
[TBL] [Abstract][Full Text] [Related]
28. Full potential energy curve for N2 by the reduced multireference coupled-cluster method.
Li X; Paldus J
J Chem Phys; 2008 Aug; 129(5):054104. PubMed ID: 18698885
[TBL] [Abstract][Full Text] [Related]
29. 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]
30. An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.
Sherrill CD; Takatani T; Hohenstein EG
J Phys Chem A; 2009 Sep; 113(38):10146-59. PubMed ID: 19689152
[TBL] [Abstract][Full Text] [Related]
31. Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-Fock.
Caricato M; Vreven T; Trucks GW; Frisch MJ; Wiberg KB
J Chem Phys; 2009 Oct; 131(13):134105. PubMed ID: 19814541
[TBL] [Abstract][Full Text] [Related]
32. A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects.
Zheng J; Gour JR; Lutz JJ; Włoch M; Piecuch P; Truhlar DG
J Chem Phys; 2008 Jan; 128(4):044108. PubMed ID: 18247931
[TBL] [Abstract][Full Text] [Related]
33. Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics.
Fry JL; Nizkorodov SA; Okumura M; Roehl CM; Francisco JS; Wennberg PO
J Chem Phys; 2004 Jul; 121(3):1432-48. PubMed ID: 15260688
[TBL] [Abstract][Full Text] [Related]
34. The equilibrium structure of ferrocene.
Coriani S; Haaland A; Helgaker T; Jørgensen P
Chemphyschem; 2006 Jan; 7(1):245-9. PubMed ID: 16404766
[TBL] [Abstract][Full Text] [Related]
35. Extrapolation of electron correlation energies to finite and complete basis set targets.
Bakowies D
J Chem Phys; 2007 Aug; 127(8):084105. PubMed ID: 17764227
[TBL] [Abstract][Full Text] [Related]
36. First-principles calculation of electron spin-rotation tensors.
Tarczay G; Szalay PG; Gauss J
J Phys Chem A; 2010 Sep; 114(34):9246-52. PubMed ID: 20684654
[TBL] [Abstract][Full Text] [Related]
37. Thermodynamic properties of the C5, C6, and C8 n-alkanes from ab initio electronic structure theory.
Pollack L; Windus TL; de Jong WA; Dixon DA
J Phys Chem A; 2005 Aug; 109(31):6934-8. PubMed ID: 16834051
[TBL] [Abstract][Full Text] [Related]
38. Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory.
Arbuznikov AV; Vaara J; Kaupp M
J Chem Phys; 2004 Feb; 120(5):2127-39. PubMed ID: 15268351
[TBL] [Abstract][Full Text] [Related]
39. Reduced multireference coupled cluster method with singles and doubles: Perturbative corrections for triples.
Li X; Paldus J
J Chem Phys; 2006 May; 124(17):174101. PubMed ID: 16689561
[TBL] [Abstract][Full Text] [Related]
40. A benchmark theoretical study of the electron affinities of benzene and linear acenes.
Hajgató B; Deleuze MS; Tozer DJ; De Proft F
J Chem Phys; 2008 Aug; 129(8):084308. PubMed ID: 19044824
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
