393 related articles for article (PubMed ID: 18666765)
1. Molecular structure of the octatetranyl anion, C8H-: a computational study.
Pichierri F
J Phys Chem A; 2008 Aug; 112(33):7717-22. PubMed ID: 18666765
[TBL] [Abstract][Full Text] [Related]
2. Electronic structure and chain-length effects in diplatinum polyynediyl complexes trans,trans-[(X)(R3P)2Pt(C triple bond C)(n)Pt(PR3)2(X)]: a computational investigation.
Zhuravlev F; Gladysz JA
Chemistry; 2004 Dec; 10(24):6510-22. PubMed ID: 15540262
[TBL] [Abstract][Full Text] [Related]
3. Conformational structure of gaseous 3-chloropropanoyl chloride by electron diffraction, normal coordinate analysis, and ab initio molecular orbital, and density functional theory calculations.
Johansen TH; Hagen K
J Phys Chem A; 2006 Sep; 110(38):11136-44. PubMed ID: 16986848
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. The structure and chemical bonding in the N(2)-CuX and N(2)...XCu (X = F, Cl, Br) systems studied by means of the molecular orbital and Quantum Chemical Topology methods.
Kisowska K; Berski S; Latajka Z
J Comput Chem; 2008 Dec; 29(16):2677-92. PubMed ID: 18484638
[TBL] [Abstract][Full Text] [Related]
6. Ab initio study of the interactions between CO(2) and N-containing organic heterocycles.
Vogiatzis KD; Mavrandonakis A; Klopper W; Froudakis GE
Chemphyschem; 2009 Feb; 10(2):374-83. PubMed ID: 19137564
[TBL] [Abstract][Full Text] [Related]
7. Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N(2)H(7) (+).
García-Fernández P; García-Canales L; García-Lastra JM; Junquera J; Moreno M; Aramburu JA
J Chem Phys; 2008 Sep; 129(12):124313. PubMed ID: 19045029
[TBL] [Abstract][Full Text] [Related]
8. Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals.
Song JW; Watson MA; Sekino H; Hirao K
J Chem Phys; 2008 Jul; 129(2):024117. PubMed ID: 18624526
[TBL] [Abstract][Full Text] [Related]
9. Synthesis of [F3S(triple bond)NXeF][AsF6] and structural study by multi-NMR and Raman spectroscopy, electronic structure calculations, and X-ray crystallography.
Smith GL; Mercier HP; Schrobilgen GJ
Inorg Chem; 2007 Feb; 46(4):1369-78. PubMed ID: 17256847
[TBL] [Abstract][Full Text] [Related]
10. Molecular structure and benzene ring deformation of three ethynylbenzenes from gas-phase electron diffraction and quantum chemical calculations.
Campanelli AR; Arcadi A; Domenicano A; Ramondo F; Hargittai I
J Phys Chem A; 2006 Feb; 110(5):2045-52. PubMed ID: 16451041
[TBL] [Abstract][Full Text] [Related]
11. Structural and conformational properties and intramolecular hydrogen bonding of (methylenecyclopropyl)methanol, as studied by microwave spectroscopy and quantum chemical calculations.
Møllendal H; Frank D; de Meijere A
J Phys Chem A; 2006 May; 110(18):6054-9. PubMed ID: 16671675
[TBL] [Abstract][Full Text] [Related]
12. Theoretical analysis of gas-phase front-side attack identity S(N)2(C) and S(N)2(Si) reactions with retention of configuration.
Yang ZZ; Ding YL; Zhao DX
J Phys Chem A; 2009 May; 113(18):5432-45. PubMed ID: 19354223
[TBL] [Abstract][Full Text] [Related]
13. Ab initio and DFT study of the geometric structures and static dipole (hyper)polarizabilities of aromatic anions.
Castellano O; Bermúdez Y; Giffard M; Mabon G; Cubillan N; Sylla M; Nguyen-Phu X; Hinchliffe A; Soscún H
J Phys Chem A; 2005 Nov; 109(45):10380-7. PubMed ID: 16833334
[TBL] [Abstract][Full Text] [Related]
14. Carbon chains and the (5,5) single-walled nanotube: structure and energetics versus length.
Rodriguez KR; Williams SM; Young MA; Teeters-Kennedy S; Heer JM; Coe JV
J Chem Phys; 2006 Nov; 125(19):194716. PubMed ID: 17129159
[TBL] [Abstract][Full Text] [Related]
15. Ab initio study of hydrogen bonding and proton transfer in 3:1 FH:NH3 and FH:collidine complexes: structures and one- and two-bond coupling constants across hydrogen bonds.
Del Bene JE; Elguero J
J Phys Chem A; 2006 Jan; 110(3):1128-33. PubMed ID: 16420017
[TBL] [Abstract][Full Text] [Related]
16. An ab initio and density functional theory study of the structure and bonding of sulfur ylides.
Standard JM; Copack BA; Johnson TK; Przybyla DE; Graham SR; Steidl RJ
J Phys Chem A; 2008 Jan; 112(2):336-41. PubMed ID: 18085760
[TBL] [Abstract][Full Text] [Related]
17. Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si).
Bento AP; Solà M; Bickelhaupt FM
J Comput Chem; 2005 Nov; 26(14):1497-504. PubMed ID: 16092145
[TBL] [Abstract][Full Text] [Related]
18. Mechanistic insights into NO3* induced self-terminating radical oxygenations, part 1: a computational study on NO3* and its addition to alkynes.
Wille U; Dreessen T
J Phys Chem A; 2006 Feb; 110(6):2195-203. PubMed ID: 16466256
[TBL] [Abstract][Full Text] [Related]
19. Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: effect of Coulomb correlation.
Wang YG; Matta CF; Werstiuk NH
J Comput Chem; 2003 Nov; 24(14):1720-9. PubMed ID: 12964190
[TBL] [Abstract][Full Text] [Related]
20. NMR spectra, GIAO and charge density calculations of five-membered aromatic heterocycles.
Katritzky AR; Akhmedov NG; Doskocz J; Mohapatra PP; Hall CD; Güven A
Magn Reson Chem; 2007 Jul; 45(7):532-43. PubMed ID: 17534885
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
