About PhotochemCAD (What's new?)
The PhotochemCAD program contains modules for performing calculations, a database of absorption and emission spectra for 150 diverse compounds, a database of solar spectra, and extensive literature references. We developed PhotochemCAD for use as a computer-aided research and teaching tool in photochemistry. This not-for-profit effort is aimed at advancing the science of photochemistry, and is fully described in the following journal articles:
"PhotochemCAD. A Computer-Aided Design and Research Tool in Photochemistry and Photobiology," Du, H.; Fuh, R.-C. A.; Li, J.; Corkan, L. A.; Lindsey, J. S. Photochem. Photobiol. 1998, 68, 141-142.
"PhotochemCAD 2. A Refined Program with Accompanying Spectral Databases for Photochemical Calculations," Dixon, J. M.; Taniguchi, M.; Lindsey, J. S. Photochem. Photobiol. 2005, 81, 212-213.
The PorphyrinViLiGe program was developed to simulate combinatorial processes and to enumerate products and isomers in the domain of porphyrins (and other tetrapyrrole macrocycles) via virtual library generation. The program was conceived, developed and tested by Drs. Masahiko Taniguchi, Hai Du, and Jonathan S. Lindsey from summer 2010 – summer 2011. The program and results are described in the following article:
"Virtual Libraries of Tetrapyrrole Macrocycles. Combinatorics, Isomers, Product Distributions, and Data Mining," Taniguchi, M.; Du, H.; Lindsey, J. S. J. Chem. Inf. Model. 2011, 51, 2233-2247.
The Cyclaplex program was developed to simulate combinatorial processes that give rise to linear and cyclic oligomers. The program is a generalization of PorphyrinViLiGe and is applicable to diverse macrocycles derived from modular constituents. The program was conceived, developed and tested by Drs. Masahiko Taniguchi, Hai Du, and Jonathan S. Lindsey from summer 2012 – spring 2013. The program and results are described in the following article:
"Enumeration of Virtual Libraries of Combinatorial Modular Macrocyclic (Bracelet, Necklace) Architectures and their Linear Counterparts," Taniguchi, M.; Du, H.; Lindsey, J. S. J. Chem. Info. Model. 2013, in press.
PhotochemCAD, PorphyrinViLiGe, and Cyclaplex were developed by Jonathan Lindsey and his coworkers. You can visit the Lindsey group on the Web.
This page was last updated August 21, 2013