Article-Journal

Basic surface oxides on carbon materials: A global view
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Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin
AbstractHerein, we present theoretical results on the conformational properties of benzylpenicillin, which are characterized by means …
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Density functional calculations of small anionic clusters of group III nitrides
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Infrared spectroscopy of carbon materials: A quantum chemical study of model compounds
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Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillin
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Ions in crystals: The topology of the electron density in ionic materials. 4. The danburite (CaB2Si2O8) case and the occurrence of oxide-oxide bond paths in crystals
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Non-nuclear maxima of the electron density on alkaline metals
The topological properties of the electron density of bcc alkaline metals (Li–Cs) is examined by means of Hartree–Fock and density …
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Spinodal equation of state for rutile TiO2
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Theoretical study of neutral and anionic group III nitride clusters: M<sub>n</sub>N<sub>n</sub> (M = Al, Ga, and In; n = 4-6)
Theoretical study of neutral and anionic group III nitride clusters: MnNn (M = Al, Ga, and In; n=4-6)
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