Article-Journal

Quantum-mechanical analysis of the equation of state of anatase TiO 2
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Structural study of (ALN)(N), (GAN)(N), and (INN)(N) (N=3-6): From N-N dominated molecules to metal-N dominated solid-like clusters
Structure and Bonding in Magnesium Difluoride Clusters: The MgF 2 Molecule
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Theoretical explanation of the uniform compressibility behavior observed in oxide spinels
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Theoretical study of amine-assisted aminolysis of penicillins - The kinetic role of the carboxylate group
Topological Analysis of Chemical Bonding in Cyclophosphazenes
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A theoretical study of the cluster vibrations in Cr2O2,Cr2O3, and Cr2O4
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Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems
We present a detailed analysis of the performance of the semiempirical divide and conquer method as compared with standard …
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First principles study of polyatomic clusters of AlN, GaN, and InN. 1. Structure, stability, vibrations, and ionization
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First principles study of polyatomic clusters of AlN, GaN, and InN. 2. Chemical bonding
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