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PSI3: an open-source Ab Initio electronic structure package.
Crawford TD, Sherrill CD, Valeev EF, Fermann JT, King RA, Leininger ML, Brown ST, Janssen CL, Seidl ET, Kenny JP, Allen WD. Crawford TD, et al. Among authors: allen wd. J Comput Chem. 2007 Jul 15;28(9):1610-1616. doi: 10.1002/jcc.20573. J Comput Chem. 2007. PMID: 17420978
The ab initio limit quartic force field of BH3.
Schuurman MS, Allen WD, Schaefer HF 3rd. Schuurman MS, et al. Among authors: allen wd. J Comput Chem. 2005 Aug;26(11):1106-12. doi: 10.1002/jcc.20238. J Comput Chem. 2005. PMID: 15934063
Exact ligand cone angles.
Bilbrey JA, Kazez AH, Locklin J, Allen WD. Bilbrey JA, et al. Among authors: allen wd. J Comput Chem. 2013 May 30;34(14):1189-97. doi: 10.1002/jcc.23217. Epub 2013 Feb 13. J Comput Chem. 2013. PMID: 23408559
Thermochemistry of key soot formation intermediates: C3H3 isomers.
Wheeler SE, Robertson KA, Allen WD, Schaefer HF 3rd, Bomble YJ, Stanton JF. Wheeler SE, et al. Among authors: allen wd. J Phys Chem A. 2007 May 17;111(19):3819-30. doi: 10.1021/jp0684630. Epub 2007 Apr 3. J Phys Chem A. 2007. PMID: 17402717
112 results