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 Comments Off

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 View Comments