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, 53, 2203-2216.
An illustration of the use of Cyclaple™x is provided in the following paper:
"Statistical Considerations on the Formation of Circular Photosynthetic Light-Harvesting Complexes from Rhodopseudomonas palustris," Taniguchi, M.; Henry, S.; Cogdell, R. J.; Lindsey, J. S. Photosyn. Res. 2014, 121, 49–60.
PhotochemCAD™, PorphyrinViLiGe™, and Cyclaplex™ were developed by Jonathan Lindsey and his coworkers. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
- Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
- Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
- The names “North Carolina State University”, “NCSU” and any trade‐name, personal name, trademark, trade device, service mark, symbol, image, icon, or any abbreviation, contraction or simulation thereof owned by North Carolina State University must not be used to endorse or promote products derived from this software without prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
You can visit the Lindsey group on the Web.
This page was last updated January 25, 2017