Topic
Valency
About: Valency is a research topic. Over the lifetime, 1632 publications have been published within this topic receiving 26141 citations.
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TL;DR: In this paper, the arrangements of the electron pairs in the valency shell of a central atom of a polyatomic molecule can be predicted by considering the equilibrium arrangements of similar polyatomic molecules.
Abstract: It is proposed that the arrangements of the electron pairs in the valency shell of a central atom of a polyatomic molecule can be predicted by considering the equilibrium arrangements of similar pa...
64 citations
TL;DR: In this paper, in situ X-ray absorption spectroscopy at the L3 edge of iridium atoms in 1 M H2SO4, the iridium valency is shown to increase from 3 to 3.85 when the potential varies from −0.2 to +1 V(SCE).
63 citations
TL;DR: In this paper, the authors performed band calculatons for high T c related oxides, La 2 CuO 4, YBa 2 Cu 3 O y (y =6 or 7), La 2 CaCu 2 O 6, CuO, and also NiO with the fullpotential linear augmented plane wave method in order to derive information about the characteristic aspects of these materials.
Abstract: We have performed band calculatons for the high- T c related oxides, La 2 CuO 4 , YBa 2 Cu 3 O y ( y =6 or 7), La 2 CaCu 2 O 6 , CuO, and also NiO with the full-potential linear augmented plane wave method in order to derive information about the characteristic aspects of these materials. We pay particular attention to the energy separation between the oxygen p and the copper d levels, the assignment of a p orbital for the extra hole accommodation, the significance of the p - p hopping, the occupancy in the two-dimensional Cu-O bands, and the Cu valency.
63 citations
TL;DR: In this paper, a survey of 10 years progress in mixed valency chemistry is presented, with a focus on the first decade of the 20th century, including the first three decades of the 1970s.
Abstract: (1981). Mixed Valency Chemistry: A Survey of 10 Years Progress. International Reviews in Physical Chemistry: Vol. 1, No. 2, pp. 149-193.
62 citations
Journal Article•
TL;DR: In this article, the authors present a computational model describing interactions between protein molecules in solution, based on a molecular description capturing the detailed structure of the protein molecule using x-ray or nuclear magnetic resonance structural data.
Abstract: Protein self-association may be detrimental in biological systems, but can be utilized in a controlled fashion for protein crystallization. It is hence of considerable interest to understand how factors like solution conditions prevent or promote aggregation. Here we present a computational model describing interactions between protein molecules in solution. The calculations are based on a molecular description capturing the detailed structure of the protein molecule using x-ray or nuclear magnetic resonance structural data. Both electrostatic and van der Waals interactions are included and the salt particles are explicitly treated allowing investigations of systems containing mono-, di-, and trivalent ions. For three different proteins-lysozyme, α-chymotrypsinogen, and calbindin D 9 k -we have investigated under which conditions (salt concentration, ion valency, pH, and/or solvent) the proteins are expected to aggregate via evaluation of the second virial coefficient. Good agreement is found with experimental data where available. Calbindin is investigated in more detail, and it is demonstrated how changes in solvent and/or counterion valency lead to attractive ion-ion correlation effects. For high valency counterions we have found abnormal trends in the second virial coefficient. With trivalent counterions, attraction of two negatively charged protein molecules can be favored because the repulsive term is decreased for entropic reasons due to the low number of particles present.
62 citations