496 related articles for article (PubMed ID: 17042597)
1. Coupled-cluster studies of the electronic excitation spectra of silanes.
Lehtonen O; Sundholm D
J Chem Phys; 2006 Oct; 125(14):144314. PubMed ID: 17042597
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Coupled-cluster studies of the lowest excited states of the 11-cis-retinal chromophore.
Send R; Sundholm D
Phys Chem Chem Phys; 2007 Jun; 9(22):2862-7. PubMed ID: 17538731
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Ab initio molecular orbital study of structures and energetics of Si(3)H(2), Si(3)H(2) (+), and Si(3)H(2) (-).
Ikuta S; Wakamatsu S
J Chem Phys; 2004 Jun; 120(23):11071-81. PubMed ID: 15268137
[TBL] [Abstract][Full Text] [Related]
6. Theoretical study on isomeric stabilities of C2H2Si and its ionization potentials and electron affinities.
Ikuta S; Saitoh T; Wakamatsu S
J Chem Phys; 2004 Aug; 121(8):3478-85. PubMed ID: 15303912
[TBL] [Abstract][Full Text] [Related]
7. Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene.
Fliegl H; Köhn A; Hättig C; Ahlrichs R
J Am Chem Soc; 2003 Aug; 125(32):9821-7. PubMed ID: 12904048
[TBL] [Abstract][Full Text] [Related]
8. 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]
9. 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]
10. 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]
11. Coupled-cluster calculations of C(2)H(2)Si and CNHSi structural isomers.
Thorwirth S; Harding ME
J Chem Phys; 2009 Jun; 130(21):214303. PubMed ID: 19508065
[TBL] [Abstract][Full Text] [Related]
12. Density-functional-theory studies of the infrared spectra of titanium carbide nanocrystals.
Patzschke M; Sundholm D
J Phys Chem B; 2005 Jun; 109(25):12503-8. PubMed ID: 16852546
[TBL] [Abstract][Full Text] [Related]
13. On the accuracy of computed excited-state dipole moments.
King RA
J Phys Chem A; 2008 Jun; 112(25):5727-33. PubMed ID: 18517183
[TBL] [Abstract][Full Text] [Related]
14. Coupled-cluster calculations of the lowest 0-0 bands of the electronic excitation spectrum of naphthalene.
Fliegl H; Sundholm D
Phys Chem Chem Phys; 2014 Jun; 16(21):9859-65. PubMed ID: 24406689
[TBL] [Abstract][Full Text] [Related]
15. Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores.
Send R; Kaila VR; Sundholm D
J Chem Theory Comput; 2011 Aug; 7(8):2473-84. PubMed ID: 26606621
[TBL] [Abstract][Full Text] [Related]
16. Electronic excitations of fluoroethylenes.
Arulmozhiraja S; Ehara M; Nakatsuji H
J Chem Phys; 2007 Jan; 126(4):044306. PubMed ID: 17286469
[TBL] [Abstract][Full Text] [Related]
17. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
Pai CC; Li AH; Chao SD
J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
[TBL] [Abstract][Full Text] [Related]
18. Optimized Slater-type basis sets for the elements 1-118.
Van Lenthe E; Baerends EJ
J Comput Chem; 2003 Jul; 24(9):1142-56. PubMed ID: 12759913
[TBL] [Abstract][Full Text] [Related]
19. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals.
Goerigk L; Moellmann J; Grimme S
Phys Chem Chem Phys; 2009 Jun; 11(22):4611-20. PubMed ID: 19475182
[TBL] [Abstract][Full Text] [Related]
20. Calculated electronic transitions of the water ammonia complex.
Lane JR; Vaida V; Kjaergaard HG
J Chem Phys; 2008 Jan; 128(3):034302. PubMed ID: 18205493
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
