220 related articles for article (PubMed ID: 21913759)
1. Comparative density functional theory and post-Hartree-Fock (CCSD, CASSCF) studies on the electronic structure of halogen nitrites ClONO and BrONO using quantum chemical topology.
Berski S; Gordon AJ
J Chem Phys; 2011 Sep; 135(9):094303. PubMed ID: 21913759
[TBL] [Abstract][Full Text] [Related]
2. FONO: a difficult case for theory. The ELF and ELI-D topological studies on the chemical bonding using correlated wavefunctions.
Berski S; Gordon AJ; Latajka Z
J Chem Phys; 2013 Apr; 138(13):134313. PubMed ID: 23574233
[TBL] [Abstract][Full Text] [Related]
3. Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO.
Berski S; Latajka Z; Gordon AJ
J Comput Chem; 2011 Jun; 32(8):1528-40. PubMed ID: 21284004
[TBL] [Abstract][Full Text] [Related]
4. Quantum chemical topology study on the electronic structure of cis- and trans-FONO.
Berski S; Latajka Z; Gordon AJ
J Chem Phys; 2010 Jul; 133(3):034304. PubMed ID: 20649327
[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. Olefin epoxidation by molybdenum peroxo compound: molecular mechanism characterized by the electron localization function and catastrophe theory.
Berski S; Sensato FR; Polo V; Andrés J; Safont VS
J Phys Chem A; 2011 Feb; 115(4):514-22. PubMed ID: 21190350
[TBL] [Abstract][Full Text] [Related]
7. The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density.
Varadwaj PR; Marques HM
Phys Chem Chem Phys; 2010 Mar; 12(9):2126-38. PubMed ID: 20165761
[TBL] [Abstract][Full Text] [Related]
8. An experimental (120 K) and theoretical electron-density study of KMnO4 and KClO4.
Marabello D; Bianchi R; Gervasio G; Cargnoni F
Acta Crystallogr A; 2004 Sep; 60(Pt 5):494-501. PubMed ID: 15477690
[TBL] [Abstract][Full Text] [Related]
9. Ab initio and quantum chemical topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT.
Berski S; Latajka Z; Gordon AJ
J Comput Chem; 2010 Nov; 31(14):2555-67. PubMed ID: 20740554
[TBL] [Abstract][Full Text] [Related]
10. New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis.
Viciano I; Berski S; Martí S; Andrés J
J Comput Chem; 2013 Apr; 34(9):780-9. PubMed ID: 23233452
[TBL] [Abstract][Full Text] [Related]
11. Ligand bond energies in cis- and trans-[L-Pd(PH3)2Cl]+ complexes from coupled cluster theory (CCSD(T)) and density functional theory.
Chen M; Craciun R; Hoffman N; Dixon DA
Inorg Chem; 2012 Dec; 51(24):13195-203. PubMed ID: 23194426
[TBL] [Abstract][Full Text] [Related]
12. Electronic structure and proton transfer in ground-state hexafluoroacetylacetone.
Chatterjee C; Incarvito CD; Burns LA; Vaccaro PH
J Phys Chem A; 2010 Jun; 114(24):6630-40. PubMed ID: 20507165
[TBL] [Abstract][Full Text] [Related]
13. Nature of the bonding in the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I) molecules. Topological study on electron density and the electron localization function (ELF).
Makarewicz E; Gordon AJ; Berski S
J Phys Chem A; 2015 Mar; 119(11):2401-12. PubMed ID: 25266645
[TBL] [Abstract][Full Text] [Related]
14. 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]
15. Computational investigation of the conrotatory and disrotatory isomerization channels of bicyclo[1.1.0]butane to buta-1,3-diene: a completely renormalized coupled-cluster study.
Kinal A; Piecuch P
J Phys Chem A; 2007 Feb; 111(4):734-42. PubMed ID: 17249766
[TBL] [Abstract][Full Text] [Related]
16. Molecular structure, conformation, and potential to internal rotation of 2,6- and 3,5-difluoronitrobenzene studied by gas-phase electron diffraction and quantum chemical calculations.
Dorofeeva OV; Ferenets AV; Karasev NM; Vilkov LV; Oberhammer H
J Phys Chem A; 2008 Jun; 112(22):5002-9. PubMed ID: 18461918
[TBL] [Abstract][Full Text] [Related]
17. An exploration of electronic structure and nuclear dynamics in tropolone: II. The A (1)B2 (pi* pi) excited state.
Burns LA; Murdock D; Vaccaro PH
J Chem Phys; 2009 Apr; 130(14):144304. PubMed ID: 19368442
[TBL] [Abstract][Full Text] [Related]
18. Hydrogen bonding interactions in PN...HX complexes: DFT and ab initio studies of structure, properties and topology.
Varadwaj PR
J Mol Model; 2010 May; 16(5):965-74. PubMed ID: 19851795
[TBL] [Abstract][Full Text] [Related]
19. Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) complexes.
Zhou PP; Qiu WY; Liu S; Jin NZ
Phys Chem Chem Phys; 2011 Apr; 13(16):7408-18. PubMed ID: 21423995
[TBL] [Abstract][Full Text] [Related]
20. N, P, and As ylides and aza- and arsa-Wittig reactions from topological analyses of electron density.
Sánchez-González Á; Melchor S; Dobado JA; Silvi B; Andrés J
J Phys Chem A; 2011 Jul; 115(29):8316-26. PubMed ID: 21736317
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
