214 related articles for article (PubMed ID: 15268226)
1. Quantum chemical ab initio calculations of correlation effects in complex polymers: poly(para-phenylene).
Willnauer C; Birkenheuer U
J Chem Phys; 2004 Jun; 120(24):11910-8. PubMed ID: 15268226
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
Champagne B; Botek E; Nakano M; Nitta T; Yamaguchi K
J Chem Phys; 2005 Mar; 122(11):114315. PubMed ID: 15839724
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Investigation of the electronic spectra and excited-state geometries of poly(para-phenylene vinylene) (PPV) and poly(para-phenylene) (PP) by the symmetry-adapted cluster configuration interaction (SAC-CI) method.
Saha B; Ehara M; Nakatsuji H
J Phys Chem A; 2007 Jun; 111(25):5473-81. PubMed ID: 17542562
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Structure and stability of HSNO, the simplest S-nitrosothiol.
Timerghazin QK; Peslherbe GH; English AM
Phys Chem Chem Phys; 2008 Mar; 10(11):1532-9. PubMed ID: 18327309
[TBL] [Abstract][Full Text] [Related]
8. Low-lying quartet electronic states of nitrogen dioxide.
Bera PP; Yamaguchi Y; Schaefer HF
J Chem Phys; 2007 Nov; 127(17):174303. PubMed ID: 17994814
[TBL] [Abstract][Full Text] [Related]
9. Comparative ab initio studies on the molecular structure and spectroscopic properties of FeF2: Single reference versus multireference methods.
Solomonik VG; Stanton JF; Boggs JE
J Chem Phys; 2008 Jun; 128(24):244104. PubMed ID: 18601314
[TBL] [Abstract][Full Text] [Related]
10. Dynamics of (H(-), H(2)) collisions: a time-dependent quantum mechanical investigation on a new ab initio potential energy surface.
Panda AN; Sathyamurthy N
J Chem Phys; 2004 Nov; 121(19):9343-51. PubMed ID: 15538853
[TBL] [Abstract][Full Text] [Related]
11. Microwave spectra of the Xe-N2 van der Waals complex: a comparison of experiment and theory.
Wen Q; Jäger W
J Chem Phys; 2005 Jun; 122(21):214310. PubMed ID: 15974741
[TBL] [Abstract][Full Text] [Related]
12. Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation.
Valeev EF
Phys Chem Chem Phys; 2008 Jan; 10(1):106-13. PubMed ID: 18075688
[TBL] [Abstract][Full Text] [Related]
13. Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis.
Neese F; Hansen A; Liakos DG
J Chem Phys; 2009 Aug; 131(6):064103. PubMed ID: 19691374
[TBL] [Abstract][Full Text] [Related]
14. Study of the Xe-NH3 van der Waals complex: high-resolution microwave spectra and ab initio calculations.
Wen Q; Jäger W
J Chem Phys; 2008 May; 128(20):204309. PubMed ID: 18513021
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Well-balanced basis sets for second-order Møller-Plesset treatment of argon-aromatic molecule complexes.
Makarewicz J
J Chem Phys; 2004 Nov; 121(18):8755-68. PubMed ID: 15527339
[TBL] [Abstract][Full Text] [Related]
17. Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-zeta basis sets.
Yang J; Hättig C
J Chem Phys; 2009 Aug; 131(7):074102. PubMed ID: 19708727
[TBL] [Abstract][Full Text] [Related]
18. Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method.
Bytautas L; Nagata T; Gordon MS; Ruedenberg K
J Chem Phys; 2007 Oct; 127(16):164317. PubMed ID: 17979348
[TBL] [Abstract][Full Text] [Related]
19. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization.
de Jong GT; Solà M; Visscher L; Bickelhaupt FM
J Chem Phys; 2004 Nov; 121(20):9982-92. PubMed ID: 15549873
[TBL] [Abstract][Full Text] [Related]
20. Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion.
Bachorz RA; Klopper W; Gutowski M
J Chem Phys; 2007 Feb; 126(8):085101. PubMed ID: 17343472
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
