Papers in this group
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The electron-deficient diatomic boron molecule has long puzzled scientists. As yet, the complete set of bound vibrational energy levels is far from being known, experimentally as well as theoretically. In the present ab initio study, all…
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Human leukocyte antigen-related (PTP-LAR) is a receptor-like transmembrane phosphatase and a potential target for diabetes, obesity and cancer. In the present study, a sequence of in silico strategies (pharmacophore mapping, a 3D database searching,…
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Molecular dynamics studies were performed on eight different crystal structure complexes of protein tyrosine phosphatase 1B (PTP1B) to study energy components and interactions important for the binding of substrates/inhibitors. Calculation of the…
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The design of biological active compounds from the apoenzyme is still a challenging task. Herein a simple yet efficient technique is reported to generate a receptor based pharmacophore solely using a ligand-free protein crystal structure. Human…
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Protein kinase C (PKC) has been the center of many cell signaling pathways. PKC isoforms, specifically PKC-β II is linked to both diabetic complications as well as in promotion of angiogenesis and regulation of cancers. PKC-β II activates the…
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A series of dimethyltitanium compounds [CpTi(EAr)Me2](E = O, S) ligated by one cyclopentadienyl (Cp) and one aryloxide (OAr) or arylsulfide (SAr) have been structurally characterized in order to gain a better understanding of aryloxide and…
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This project developed quantitative models for predicting rate constants of single-site olefin polymerization catalysts. These models were used to design new catalysts with improved performance. Theoretical modeling of Ti and Zr complexes containing…
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A series of single-site catalysts with mixed cyclopentadienyl/aryloxide ligation were synthesized and used to polymerize 1-hexene. The effects of solvent, metal, counterion, and ligand structure were investigated by experiments and by DFT…
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Molecular simulations have become an important complement to experiments for studying gas adsorption and separation in crystalline nanoporous materials. Conventionally, these simulations use force fields that model adsorbate-pore interactions by…
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Net atomic charges (NACs) can be used both to understand the chemical states of atoms in a material as well as to represent the electrostatic potential, V, of the material outside its electron distribution However, many existing definitions of NACs…
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The Hammond-Leffler postulate asserts that transition states of exothermic reactions are reactant-like (early), whereas transition states of endothermic reactions are product-like (late). Related postulates have been proposed to describe the…
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The partitioning of electron spin density among atoms in a material gives atomic spin moments (ASMs), which are important for understanding magnetic properties. We compare ASMs computed using different population analysis methods and introduce a…
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This paper deals with the ground state of an interacting electron gas in an external potential v (r) . It is proved that there exists a universal functional of the density, F [ n (r)] , independent of v (r) , such that the expression E ≡ ∫ v (r) n…
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Molden is a software package for pre- and postprocessing of computational chemistry program data. Interfacing to the ab initio programs Games-US/UK and Gaussian and to the semi-empirical package MOPAC is provided. The emphasis is on computation and…
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Zusammenfassung Das Variationsprinzip ?d¯?(L - E) ?dt=0 (L=Energieoperator) liefert, bekanntlich die Wellengleichung im Konfigurationsraum. Es wird gezeigt, da{ß} der Ansatz ?=?1 (?1) ?2 (?1)... ?N(?N) (N=Anzahl der Elektronen) zu den Gleichungen…
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The relativistic effective core potential method is reviewed. The basic assumptions of the model potential and pseudopotential variants are discussed and the reliability of both approaches in electronic structure calculations for heavy element…
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Zusammenfassung Das Kräftespiel zwischen neutralen Atomen zeigt eine charakteristische quantenmechanische Mehrdeutigkeit. Diese Mehrdeutigkeit scheint geeignet zu sein, die verschiedenen Verhaltungsweisen zu umfassen, welche die Erfahrung liefert:…