643 related articles for article (PubMed ID: 19852448)
21. Thermochemistry of the HOSO radical, a key intermediate in fossil fuel combustion.
Wheeler SE; Schaefer HF
J Phys Chem A; 2009 Jun; 113(24):6779-88. PubMed ID: 19459665
[TBL] [Abstract][Full Text] [Related]
22. A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes.
Hajgató B; Szieberth D; Geerlings P; De Proft F; Deleuze MS
J Chem Phys; 2009 Dec; 131(22):224321. PubMed ID: 20001050
[TBL] [Abstract][Full Text] [Related]
23. Born-Oppenheimer symmetry breaking in the C state of NO2: importance of static and dynamic correlation effects.
Bera PP; Yamaguchi Y; Schaefer HF; Crawford TD
J Phys Chem A; 2008 Mar; 112(12):2669-76. PubMed ID: 18311948
[TBL] [Abstract][Full Text] [Related]
24. Does GaH5 exist?
Speakman LD; Turney JM; Schaefer HF
J Chem Phys; 2005 Nov; 123(20):204303. PubMed ID: 16351252
[TBL] [Abstract][Full Text] [Related]
25. Potential-energy surface for the electronic ground state of NH3 up to 20,000 cm-1 above equilibrium.
Yurchenko SN; Zheng J; Lin H; Jensen P; Thiel W
J Chem Phys; 2005 Oct; 123(13):134308. PubMed ID: 16223289
[TBL] [Abstract][Full Text] [Related]
26. Ab initio study of low-lying electronic states of SnCl2+.
Lee EP; Dyke JM; Chow WK; Mok DK; Chau FT
J Phys Chem A; 2007 Dec; 111(50):13193-9. PubMed ID: 18034464
[TBL] [Abstract][Full Text] [Related]
27. Ab initio molecular-orbital study of structures and energetics of Si3H3 neutral and anion.
Saitoh T; Naoe T; Ikuta S
J Chem Phys; 2005 May; 122(20):204314. PubMed ID: 15945731
[TBL] [Abstract][Full Text] [Related]
28. Enthalpy of formation and anharmonic force field of diacetylene.
Simmonett AC; Schaefer HF; Allen WD
J Chem Phys; 2009 Jan; 130(4):044301. PubMed ID: 19191379
[TBL] [Abstract][Full Text] [Related]
29. Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: comparison of the methods of Helgaker et al. and Feller.
Tsuzuki S; Honda K; Uchimaru T; Mikami M
J Chem Phys; 2006 Mar; 124(11):114304. PubMed ID: 16555885
[TBL] [Abstract][Full Text] [Related]
30. Protonated carbonyl sulfide: prospects for the spectroscopic observation of the elusive HSCO+ isomer.
Wheeler SE; Yamaguchi Y; Schaefer HF
J Chem Phys; 2006 Jan; 124(4):044322. PubMed ID: 16460177
[TBL] [Abstract][Full Text] [Related]
31. Pi and sigma-phenylethynyl radicals and their isomers o-, m-, and p-ethynylphenyl: structures, energetics, and electron affinities.
Sreeruttun RK; Ramasami P; Wannere CS; Simmonett AC; Schaefer HF
J Phys Chem A; 2008 Apr; 112(13):2838-45. PubMed ID: 18335906
[TBL] [Abstract][Full Text] [Related]
32. 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]
33. Structures and transition states of Ge2CH2.
Vogt-Geisse S; Sokolov AY; McNew SR; Yamaguchi Y; Schaefer HF
J Phys Chem A; 2013 Jul; 117(28):5765-74. PubMed ID: 23773133
[TBL] [Abstract][Full Text] [Related]
34. In search of definitive signatures of the elusive NCCO radical.
Simmonett AC; Evangelista FA; Allen WD; Schaefer HF
J Chem Phys; 2007 Jul; 127(1):014306. PubMed ID: 17627345
[TBL] [Abstract][Full Text] [Related]
35. Direct ab initio dynamics study on the rate constants and kinetics isotope effects of CH(3)O+H-->CH(2)O+H(2) reaction.
Li QS; Zhang Y; Zhang S
J Chem Phys; 2004 Nov; 121(19):9474-80. PubMed ID: 15538868
[TBL] [Abstract][Full Text] [Related]
36. Characterization of the BNNO Radical.
Cheng Q; Simmonett AC; Evangelista FA; Yamaguchi Y; Schaefer HF
J Chem Theory Comput; 2010 Jun; 6(6):1915-23. PubMed ID: 26615850
[TBL] [Abstract][Full Text] [Related]
37. BeCH2: the simplest metal carbene. High levels of theory.
Qiu Y; Sokolov AY; Yamaguchi Y; Schaefer HF
J Phys Chem A; 2013 Sep; 117(38):9266-73. PubMed ID: 23972228
[TBL] [Abstract][Full Text] [Related]
38. High-level ab initio predictions for the ionization energies and heats of formation of five-membered-ring molecules: thiophene, furan, pyrrole, 1,3-cyclopentadiene, and borole, C4H4X/C4H4X+ (X = S, O, NH, CH2, and BH).
Lo PK; Lau KC
J Phys Chem A; 2011 Feb; 115(5):932-9. PubMed ID: 21210670
[TBL] [Abstract][Full Text] [Related]
39. Ab initio calculations on SnCl2 and Franck-Condon factor simulations of its ã-X and B-X absorption and single-vibronic-level emission spectra.
Lee EP; Dyke JM; Mok DK; Chow WK; Chau FT
J Chem Phys; 2007 Jul; 127(2):024308. PubMed ID: 17640129
[TBL] [Abstract][Full Text] [Related]
40. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.
Jurecka P; Hobza P
J Am Chem Soc; 2003 Dec; 125(50):15608-13. PubMed ID: 14664608
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
