nbo analysis and density functional theory (dft: b3lyp/6-311+g**) based method were used to study the impacts of the anomeric effects (ae) on the conformational properties of 2-methoxy-1,2,4,5-tetrahydro-benzo[d]oxepine (1), -thiepine (2) and -selenepine (3). the gibbs free energy difference (geq–gax) values (i.e. δgeq-ax) at 298.15 k and 1 atm between the axial and equatorial conformations inc...

the insertion of an olefinic c=c bond into a metal-carbon bond is of potential interest as a preparativeroute to new products and as results of c-c coupling reactions to organic compounds. the allyl compoundsof mg, react with an olefin by inversion of the allyl group via a six center transition state. these precyclicreactions may be one of the most important classes of organic reactions. the re...

The MDMM 2010 meeting was devoted to presentations of current computational methods and their applications in molecular modeling, the design of molecular materials, and related fields. This conference continues a tradition of alternating Polish–Czech–American meetings that have taken place in the Czech Republic and Poland since 2003. The MDMM 2010 meeting in Wrocław, Poland included the followi...

This volume focuses on the computational modeling of cell signaling networks and application these models model-based analysis to systems