Связанные научные тематики:

 Найдено научных статей и публикаций: 2, для научной тематики: Computational methods


Design of chemical compounds with desired properties using fragment libraries (публикация автора на scipeople)   

Filz O.A., Poroikov V.V. - Russian Chemical Reviews , 2012
Utilization of fragments' libraries in design of organic molecules with the required properties is overviewed. Computational methods applied at different stages of drug design are considered: computer-aided creation of fragments' libraries, experimental and theoretical methods of fragments selection...

Theory and methods of computational vibronic spectroscopy (публикация автора на scipeople)     

S. A. Astakhov, V. I. Baranov, and L. A. Gribov , 2008
We discuss semiempirical approaches and parametric methods developed for modeling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems ranging from detailed interpretation of conventional vibronic s...