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Journal of Computational Chemistry|January 28, 2003
Density functional investigation on electron-transfer catalysis of cycloreversion of cyclobutane: radical anion mechanismZheng-Wang Qu, Hui Zhu, Xing-Kang Zhang, et al.Journal of Computational Chemistry|October 8, 2003
Bond energies for molecules, clusters, and deposit systemsKarl Jug, Gerald GeudtnerJournal of Computational Chemistry|March 11, 2004
Car-Parrinello simulations with a real space methodRochus SchmidJournal of Computational Chemistry|June 18, 2005
Conformations, energies, and intramolecular hydrogen bonds in dicarboxylic acids: implications for the design of synthetic dicarboxylic acid receptorsThanh Ha Nguyen, David E Hibbs, Siân T HowardJournal of Computational Chemistry|October 16, 2004
Solids modeled by ab initio crystal field methods, part 22: the Fock matrix transformed supermolecule model and the structure determination of D-erythronic acid-3,4-carbonateJoris van Droogenbroeck, Ben Swerts, Lothar Schäfer, et al.Journal of Computational Chemistry|March 25, 2006
Theoretical study on the isomeric structures and the stability of silylenoid (Tsi)Cl2SiLi (Tsi = C(SiMe3)3)Ju Xie, Dacheng Feng, Shengyu FengJournal of Computational Chemistry|February 14, 2006
Monosilicon-substituted cyanoacetylene: a computational studyLi-Ming Yang, Yi-Hong Ding, Qiang Wang, et al.Journal of Computational Chemistry|November 15, 2006
Towards design of the smallest planar tetracoordinate carbon and boron systemsB Sateesh, A Srinivas Reddy, G Narahari SastryJournal of Computational Chemistry|April 4, 2007
Inductive effects in radicals calculated from DFT energies; substituted bicyclo[2.2.2]octan-1-yloxy radicalsStanislav Böhm, Otto ExnerJournal of Computational Chemistry|August 1, 2007
Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1,2-dihaloethanesBryan M Wong, Maria M Fadri, Sumathy RamanPageof 598