Web typography is very important and often reflects your site’s tone and affect its visual impact. Unfortunately, ihe world of print design still hasn’t made a substantial impression on the web. Sure, a few things are nicked now and again, but most web designers remain blissfully unaware of what their QuarkXPress- or InDesign-loving pals are up to. Just recently .net magazine published wonderful article on Better Web Typography. The article demonstrates some aspects of of vertical rhythm and baseline grid. It comes with small tutorial and can be printed in PDF.

28th January, 2008 No Comments

As a first New Year gift, our work on calculation of ?G for intermolecular complexes has been published in Chemical Physics Letters!

Recently proposed protocol for accurate (errors within about 1 kcal/mol of experimental data) prediction of the thermodynamic parameters of intermolecular interactions have been tested against other DFT, MP2 and CCSD(T) based methods for complexes including GC and AT DNA base pairs. Newly optimized procedure comprising of two steps proved itself as good compromise between computational demand and chemical accuracy. The first step of proposed protocol involves the counterpoise corrected optimization and calculation of harmonic frequencies at B3LYP/cc-pVTZ level. The second step consists of single point MP2 (cc-pVDZ and cc-pVTZ) calculations and extrapolation to the complete basis set limit.

ISAYEV, O., FURMANCHUK, A., GORB, L., LESZCZYNSKI, J. (2008). Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes. Chemical Physics Letters, 451(1-3), 147-152. DOI: 10.1016/j.cplett.2007.11.079

2nd January, 2008 1 Comment