621 related articles for article (PubMed ID: 18714948)
1. Substituent effects on singlet-triplet gaps and mechanisms of 1,2-rearrangements of 1,3-oxazol-2-ylidenes to 1,3-oxazoles.
Freeman F; Lau DJ; Patel AR; Pavia PR; Willey JD
J Phys Chem A; 2008 Sep; 112(37):8775-84. PubMed ID: 18714948
[TBL] [Abstract][Full Text] [Related]
2. Electrochemical oxidation of 2-pyrimidinethiols and theoretical study of their dimers, disulfides, sulfenyl radicals, and tautomers.
Freeman F; Po HN; Ho TS; Wang X
J Phys Chem A; 2008 Feb; 112(7):1643-55. PubMed ID: 18220373
[TBL] [Abstract][Full Text] [Related]
3. Thinking out of the black box: accurate barrier heights of 1,3-dipolar cycloadditions of ozone with acetylene and ethylene.
Wheeler SE; Ess DH; Houk KN
J Phys Chem A; 2008 Feb; 112(8):1798-807. PubMed ID: 18247512
[TBL] [Abstract][Full Text] [Related]
4. Electronic stabilization of ground state triplet carbenes.
Nemirowski A; Schreiner PR
J Org Chem; 2007 Dec; 72(25):9533-40. PubMed ID: 17994760
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. 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]
7. Ab initio calculations on halogen-bonded complexes and comparison with density functional methods.
Lu YX; Zou JW; Fan JC; Zhao WN; Jiang YJ; Yu QS
J Comput Chem; 2009 Apr; 30(5):725-32. PubMed ID: 18727160
[TBL] [Abstract][Full Text] [Related]
8. Theoretical study of the electronic structure of CnS (n=1-6) thiocumulenes.
Pérez-Juste I; Graña AM; Carballeira L; Mosquera RA
J Chem Phys; 2004 Dec; 121(21):10447-55. PubMed ID: 15549925
[TBL] [Abstract][Full Text] [Related]
9. Performance of spin-component-scaled Møller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions.
Takatani T; David Sherrill C
Phys Chem Chem Phys; 2007 Dec; 9(46):6106-14. PubMed ID: 18167585
[TBL] [Abstract][Full Text] [Related]
10. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
Khvostichenko D; Choi A; Boulatov R
J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. 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]
13. 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]
14. Singlet-triplet energy splitting and excited states of phenylnitrene.
Winkler M
J Phys Chem A; 2008 Sep; 112(37):8649-53. PubMed ID: 18714972
[TBL] [Abstract][Full Text] [Related]
15. The singlet electronic ground state isomers of dialuminum monoxide: AlOAl, AlAlO, and the transition state connecting them.
Turney JM; Sari L; Yamaguchi Y; Schaefer HF
J Chem Phys; 2005 Mar; 122(9):094304. PubMed ID: 15836125
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. Basis set dependence of higher-order correlation effects in π-type interactions.
Carrell EJ; Thorne CM; Tschumper GS
J Chem Phys; 2012 Jan; 136(1):014103. PubMed ID: 22239765
[TBL] [Abstract][Full Text] [Related]
18. Isomers of the uracil dimer: an ab initio benchmark study.
Frey JA; Müller A; Losada M; Leutwyler S
J Phys Chem B; 2007 Apr; 111(13):3534-42. PubMed ID: 17388514
[TBL] [Abstract][Full Text] [Related]
19. Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x = 2, 3.
Matus MH; Anderson KD; Camaioni DM; Autrey ST; Dixon DA
J Phys Chem A; 2007 May; 111(20):4411-21. PubMed ID: 17444621
[TBL] [Abstract][Full Text] [Related]
20. Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials.
Chao SW; Li AH; Chao SD
J Comput Chem; 2009 Sep; 30(12):1839-49. PubMed ID: 19090563
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
