Article-Journal

PM3-compatible zinc parameters optimized for metalloenzyme active sites
AbstractRecent studies have shown that semiempirical methods (e.g., PM3 and AM1) for zinc‐containing compounds are unreliable for …
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Reduced-size representations of high-quality atomic densities. The hybrid Gaussian-exponential case
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Theoretical study of neutral and ionic states of small clusters of GamOn (m, n = 1, 2)
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Theoretical study of the group-IV antisite acceptor defects in CdGeAs2
Native and impurity antisite point defects in CdGeAs2 are studied here using an embedded quantum cluster model based on density …
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Topological properties of the electron density of solids and molecules. Recent developments in Oviedo
Some of the latest advances in the analysis of electron density are reviewed, including: (a) topological indices that provide a useful …
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Two-electron integrations in the quantum theory of atoms in molecules.
A method to compute two-electron integrals over arbitrary regions of space is introduced and particularized to the basins appearing in …
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Universal Features of the Topological Bond Properties of the Electron Density
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Zn2+ catalysed hydrolysis of beta-lactams: experimental and theoretical studies on the influence of the beta-lactam structure
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A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density.
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A combined theoretical and experimental research project into the aminolysis of beta-lactam antibiotics: The importance of bifunctional catalysis
AbstractThis paper reports the results of experimental work on the aminolysis of penicillin (6‐APA) and monobactam (aztreonam) …
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