Jan K. Labanowski

Heats of formation of organic molecules calculated by density functional theory: II. Alkanes

Heats of formation of alkanes have been calculated with an accuracy of better than 0.36 kcal/mol by using the total energy calculated by density functional theory, plus bond and group equivalents and statistical mechanical corrections. The necessary equivalents were assigned to bonds and groups in molecules. Once such equivalents have been derived from the fit to available experimental values for a large and diverse set of compounds, they can be used to predict heats of formation for compounds of the same class for which these quantities are not experimentally available. Expanding the method to a new class of compounds requires that only new groups of equivalents for that class be added to the scheme. This provides a path for the systematic expansion of the model to new classes of compounds, and gives us a computational method for getting around the lack of experimental information about systems of interest. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1421–1430, 1998

Nanotechnology for electronic materials and devices

A Hybrid Route from CMOS to Nano and Molecular Electronics.- From SOI Basics to Nano-Size MOSFETs.- Strategies of Nanoscale Semiconductor Lasers.- Silicon Nanocrystal Nonvolatile Memory.- Novel Dielectric Materials for Future Transistor Generations.- Scanning Force Microscopies for Imaging and Characterization of Nanostructured Materials.- Simulation of Nano-CMOS Devices: From Atoms to Architecture.- Lattice Polarons and Switching in Molecular Nanowires and Quantum Dots.

SAGE MD: molecular-dynamic software package to study properties of materials with different models for interatomic interactions

Abstract The paper describes molecular-dynamic modules and the graphical user interface of the computer code––SAGE MD. Algorithms for numerical solution of equations of motion and approaches used in representing interatomic interaction potentials are described and discussed. A few representative cases were chosen to illustrate application of the code to the derivation of properties of materials with different types of chemical bonding.

Electronic mailing lists and chemical research: a case study☆

Abstract The Computational Chemistry Electronic Mailing List is an electronic-mail-based discussion forum for issues related to computational chemistry and similar topics. The impact on the way its readers work in chemical research and teaching and how Internet is changing academic and professional practice is described.