274 related articles for article (PubMed ID: 18729341)
1. Extracting covalent and ionic structures from usual delocalized wave functions: the electron-expansion methodology.
Papanikolaou P; Karafiloglou P
J Phys Chem A; 2008 Sep; 112(37):8839-48. PubMed ID: 18729341
[TBL] [Abstract][Full Text] [Related]
2. An efficient generalized polyelectron population analysis in orbital spaces: the hole-expansion methodology.
Karafiloglou P
J Chem Phys; 2009 Apr; 130(16):164103. PubMed ID: 19405557
[TBL] [Abstract][Full Text] [Related]
3. Orthogonal natural atomic orbitals form an appropriate one-electron basis for expanding CASSCF wave functions into localized bonding schemes and their weights.
Bachler V
J Comput Chem; 2007 Sep; 28(12):2013-9. PubMed ID: 17407092
[TBL] [Abstract][Full Text] [Related]
4. Topology of electron charge density for chemical bonds from valence bond theory: a probe of bonding types.
Zhang L; Ying F; Wu W; Hiberty PC; Shaik S
Chemistry; 2009; 15(12):2979-89. PubMed ID: 19191241
[TBL] [Abstract][Full Text] [Related]
5. Charge-shift bonding--a class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach.
Shaik S; Danovich D; Silvi B; Lauvergnat DL; Hiberty PC
Chemistry; 2005 Oct; 11(21):6358-71. PubMed ID: 16086335
[TBL] [Abstract][Full Text] [Related]
6. Multipole model for the electron group functions method.
Tchougréeff AL; Tokmachev AM; Dronskowski R
J Phys Chem A; 2009 Oct; 113(42):11406-15. PubMed ID: 19780575
[TBL] [Abstract][Full Text] [Related]
7. An excursion from normal to inverted C-C bonds shows a clear demarcation between covalent and charge-shift C-C bonds.
Shaik S; Chen Z; Wu W; Stanger A; Danovich D; Hiberty PC
Chemphyschem; 2009 Oct; 10(15):2658-69. PubMed ID: 19823998
[TBL] [Abstract][Full Text] [Related]
8. An insight into the general relationship between the three dimensional structures of enzymes and their electronic wave functions: Implication for the prediction of functional sites of enzymes.
Fukushima K; Wada M; Sakurai M
Proteins; 2008 Jun; 71(4):1940-54. PubMed ID: 18186466
[TBL] [Abstract][Full Text] [Related]
9. Information-scattering perspective on orbital hybridization.
Nalewajski RF
J Phys Chem A; 2007 Jun; 111(22):4855-61. PubMed ID: 17497838
[TBL] [Abstract][Full Text] [Related]
10. Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals.
Genoni A; Fornili A; Sironi M
J Comput Chem; 2005 Jun; 26(8):827-35. PubMed ID: 15812780
[TBL] [Abstract][Full Text] [Related]
11. Orbital overlap and chemical bonding.
Krapp A; Bickelhaupt FM; Frenking G
Chemistry; 2006 Dec; 12(36):9196-216. PubMed ID: 17024702
[TBL] [Abstract][Full Text] [Related]
12. Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond.
Gagliardi L; Roos BO
Nature; 2005 Feb; 433(7028):848-51. PubMed ID: 15729337
[TBL] [Abstract][Full Text] [Related]
13. Chemical bonding: the orthogonal valence-bond view.
Sax AF
Int J Mol Sci; 2015 Apr; 16(4):8896-933. PubMed ID: 25906476
[TBL] [Abstract][Full Text] [Related]
14. Two-center two-electron covalent bonds with deficient bonding densities.
Yang Y
J Phys Chem A; 2012 Oct; 116(41):10150-9. PubMed ID: 23009383
[TBL] [Abstract][Full Text] [Related]
15. New insights on the bridge carbon-carbon bond in propellanes: a theoretical study based on the analysis of the electron localization function.
Polo V; Andres J; Silvi B
J Comput Chem; 2007 Apr; 28(5):857-64. PubMed ID: 17238174
[TBL] [Abstract][Full Text] [Related]
16. Adaptive local refinement of the electron density, one-particle density matrices, and electron orbitals by hierarchical wavelet decomposition.
Pipek J; Nagy S
J Chem Phys; 2005 Oct; 123(14):144107. PubMed ID: 16238374
[TBL] [Abstract][Full Text] [Related]
17. Electron group functions for the analysis of the electronic structures of molecules.
Tokmachev AM; Dronskowski R
J Comput Chem; 2006 Feb; 27(3):296-308. PubMed ID: 16342335
[TBL] [Abstract][Full Text] [Related]
18. A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space.
Francisco E; Martín Pendás A; Blanco MA
J Chem Phys; 2009 Sep; 131(12):124125. PubMed ID: 19791870
[TBL] [Abstract][Full Text] [Related]
19. Comprehensive analysis of chemical bonding in boron clusters.
Zubarev DY; Boldyrev AI
J Comput Chem; 2007 Jan; 28(1):251-68. PubMed ID: 17111395
[TBL] [Abstract][Full Text] [Related]
20. A simple computational scheme for obtaining localized bonding schemes and their weights from a CASSCF wave function.
Bachler V
J Comput Chem; 2004 Feb; 25(3):343-67. PubMed ID: 14696070
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
