705 related articles for article (PubMed ID: 21487618)
1. Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.
Varandas AJ
Phys Chem Chem Phys; 2011 May; 13(20):9796-811. PubMed ID: 21487618
[TBL] [Abstract][Full Text] [Related]
2. 1-Germavinylidene (Ge═CH2), germyne (HGeCH), and 2-germavinylidene (H2Ge═C) molecules and isomerization reactions among them: anharmonic rovibrational analyses.
Hao Q; Lu T; Wilke JJ; Simmonett AC; Yamaguchi Y; Fang DC; Schaefer HF
J Phys Chem A; 2012 May; 116(18):4578-89. PubMed ID: 22490267
[TBL] [Abstract][Full Text] [Related]
3. 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]
4. Structures and energetics of H(6)(+) clusters.
Hao Q; Simmonett AC; Yamaguchi Y; Fang DC; Schaefer HF
J Phys Chem A; 2009 Dec; 113(48):13608-20. PubMed ID: 19852448
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Relative energies and geometries of the cis- and trans-HO3 radicals from the parametric 2-electron density matrix method.
Hoy EP; Schwerdtfeger CA; Mazziotti DA
J Phys Chem A; 2013 Feb; 117(8):1817-25. PubMed ID: 23418646
[TBL] [Abstract][Full Text] [Related]
7. Determining the energy gap between the cis and trans isomers of HO3- using geometry optimization within the anti-Hermitian contracted Schrödinger and coupled cluster methods.
Mazziotti DA
J Phys Chem A; 2007 Dec; 111(49):12635-40. PubMed ID: 17997537
[TBL] [Abstract][Full Text] [Related]
8. Characterization of the X2A1, A2B1, and X2Pi electronic states of the Ga2H molecule and the X2A' and A 2A" isomerization transition states connecting the three minima.
Wang H; Wang S; Yan G; Yamaguchi Y; Schaefer HF
J Chem Phys; 2006 Jan; 124(4):044309. PubMed ID: 16460164
[TBL] [Abstract][Full Text] [Related]
9. Characterization of the HSiN_HNSi system in its electronic ground state.
Lind MC; Pickard FC; Ingels JB; Paul A; Yamaguchi Y; Schaefer HF
J Chem Phys; 2009 Mar; 130(10):104301. PubMed ID: 19292528
[TBL] [Abstract][Full Text] [Related]
10. Elementary constituents of microdevices: the Ge2H fragment.
Wang H; Wang S; Yamaguchi Y; Schaefer HF
J Chem Phys; 2006 Oct; 125(16):164317. PubMed ID: 17092083
[TBL] [Abstract][Full Text] [Related]
11. High accuracy ab initio studies of Li6+, Li6-, and three isomers of Li6.
Temelso B; Sherrill CD
J Chem Phys; 2005 Feb; 122(6):064315. PubMed ID: 15740380
[TBL] [Abstract][Full Text] [Related]
12. Extrapolating to the one-electron basis-set limit in electronic structure calculations.
Varandas AJ
J Chem Phys; 2007 Jun; 126(24):244105. PubMed ID: 17614535
[TBL] [Abstract][Full Text] [Related]
13. Benchmark theoretical study of the π-π binding energy in the benzene dimer.
Miliordos E; Aprà E; Xantheas SS
J Phys Chem A; 2014 Sep; 118(35):7568-78. PubMed ID: 24761749
[TBL] [Abstract][Full Text] [Related]
14. Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO3 Dissociation and Revisit to Isomerization.
Varandas AJ
J Chem Theory Comput; 2012 Feb; 8(2):428-41. PubMed ID: 26596594
[TBL] [Abstract][Full Text] [Related]
15. Intermolecular potential energy surface for CS2 dimer.
Farrokhpour H; Mombeini Z; Namazian M; Coote ML
J Comput Chem; 2011 Apr; 32(5):797-809. PubMed ID: 20941736
[TBL] [Abstract][Full Text] [Related]
16. Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A'').
Braams BJ; Yu HG
Phys Chem Chem Phys; 2008 Jun; 10(21):3150-5. PubMed ID: 18688380
[TBL] [Abstract][Full Text] [Related]
17. Role of OH-stretch/torsion coupling and quantum yield effects in the first OH overtone spectrum of cis-cis HOONO.
McCoy AB; Fry JL; Francisco JS; Mollner AK; Okumura M
J Chem Phys; 2005 Mar; 122(10):104311. PubMed ID: 15836319
[TBL] [Abstract][Full Text] [Related]
18. Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH.
DeYonker NJ; Li S; Yamaguchi Y; Schaefer HF; Crawford TD; King RA; Peterson KA
J Chem Phys; 2005 Jun; 122(23):234316. PubMed ID: 16008450
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. Thermochemistry of key soot formation intermediates: C3H3 isomers.
Wheeler SE; Robertson KA; Allen WD; Schaefer HF; Bomble YJ; Stanton JF
J Phys Chem A; 2007 May; 111(19):3819-30. PubMed ID: 17402717
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
