ADVERTISEMENT RETURN TO ISSUEPREVErratumNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to “The ANO-R Basis Set”J. Patrick Zobel*J. ZobelMore by J. Zobel, Per-Olof Widmark*Per-Olof WidmarkMore Widmark, and Valera Veryazov*Valera VeryazovMore VeryazovCite this: Chem. Theory Comput. 2021, 17, 5, 3233–3234Publication Date (Web):April 20, 2021Publication History Published online20 April 2...

In the present work, the effects of operating conditions including pH, transmembrane pressure, oil concentration, and temperature on fouling resistance and the rejection of turbidity for a polymeric membrane in an ultrafiltration system of wastewater treatment were studied. A new modeling technique called evolutionary polynomial regression (EPR) was investigated. EPR is a method based on regres...

15 halo (I≥1/2) complexes of Ti (III), V (IV) and Cu (II) each possessing one unpaired electron were studied using DFT implemented in ADF.2010.02. A ten , NQCC and η parameters of metal ions and ligands were obtained from ESR/EPR program while their s and δ parameters were given by NMR/EPR program after optimization of complexes. Ligands having same values of these 5 parameters were spatially e...

This paper argues against minimalism about truth. It does so by way of a comparison of the theory of truth with the theory of sets, and consideration of where paradoxes may arise in each. The paper proceeds by asking two seemingly unrelated questions. First, what is the theory of truth about? Answering this question shows that minimalism bears important similarities to naive set theory. Second,...

The intensities of saturation-transfer EPR (ST-EPR) spectra from nitroxyl spin labels have proved a sensitive means for studying slow exchange processes (both Heisenberg spin exchange and physical/chemical exchange) and weak interactions with paramagnetic ions, via the dependence on the effective spin-lattice relaxation rate (D. Marsh, Appl. Magn. Reson. 3, 53, 1992). The dependences of the sec...

Flexible geometry of three- to six-protein side-chain ligands to non-heme iron in proteins is the basis for widely diverse reactivites ranging from iron transport to redox chemistry. The gap between fixed states determined by x-ray analysis can be filled by spectroscopic study of trapped intermediates. EPR is a versatile and relatively quick approach to defining intermediate states in terms of ...

A new 2,3-disubstituted 1,2-dihydroquinazolin-4(3H)-one derivative namely 2-hydroxy-2-ethyl-(3-carboxylideneamino)-3-(2-(4-methyl-phenyl))-1,2-dihydroquinazolin-4(3H)-one (HECMDQ) is synthesized employing a modified method in higher yield and is complexed with Co(II), Ni(II), Cu(II) and Zn(II) metal ions in order to study its coordinating behavior. All the complexes were characterized by variou...

Fe(II)-Bleomycin is activated in air to form an electron paramagnetic resonance (EPR)-active species, termed "activated bleomycin", that cleaves DNA, when present. When DNA is absent, the potential DNA cleavage activity is lost and the drug becomes self inactivated. A method is described for the preparation and purification of this self-inactivated product from bleomycin A2, together with some ...

Mono- and dinuclear Cu(ii) complexes were prepared with pseudopeptidic open chain and macrocyclic ligands, respectively. They were characterized by UV-vis spectroscopy, EPR, HRMS and X-ray diffraction. The Cu(ii) cation is coordinated by two amines and two deprotonated amides, in a slightly distorted square planar coordination geometry. The complexes interact with several substituted dicarboxyl...