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Journal of Computational Chemistry|March 27, 2010
Theoretical studies on the structure and protonation of Cu(II) complexes of a series of tripodal aliphatic tetraamines: Good correlations with the experimental dataSadegh Salehzadeh, Mehdi BayatJournal of Computational Chemistry|August 6, 2009
Theoretical study on the gas-phase reaction mechanism between rhodium monoxide and methane for methanol productionChao Gao, Hua-Qing Yang, Jian Xu, et al.Journal of Computational Chemistry|January 19, 2010
Hydrogen uptake capacity of C2H4Sc and its ions: a density functional studyNitin Wadnerkar, Vijayanand Kalamse, Ajay ChaudhariJournal of Computational Chemistry|February 4, 2010
Investigation of excited-state properties of fluorene-thiophene oligomers by the SAC-CI theoretical approachPotjaman Poolmee, Supa HannongbuaJournal of Computational Chemistry|November 3, 2009
Ab initio prediction of the structure and vibration-rotation spectroscopic properties of Na2OH and K2OHArtur Gertych, Jacek KoputJournal of Computational Chemistry|October 16, 2010
A theoretical survey on the structures, energetics, and isomerization pathways of the B(5)O radicalChang-Bin Shao, Lin Jin, Yi-Hong DingJournal of Computational Chemistry|February 18, 2011
Testing the ONIOM G2R3 model against donor-acceptor dissociation energies of group 13-15 complexes: accuracy comparable to CCSD(T)/aug-CC-pVTZ at a fraction of the resource costThomas M GilbertJournal of Computational Chemistry|February 18, 2011
Franck-Condon simulation of the photoelectron spectrum of AsCl₂ and the photodetachment spectrum of AsCl ₂⁻ employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl₂Daniel K W Mok, Edmond P F Lee, Foo-Tim Chau, et al.Journal of Computational Chemistry|January 19, 2012
"First-principles" kinetic Monte Carlo simulations revisited: CO oxidation over RuO2 (110)Franziska Hess, Attila Farkas, Ari P Seitsonen, et al.Journal of Computational Chemistry|December 17, 2011
Complex configuration interaction calculations of the cross section for the dissociative electron attachment process e(-) + F2 → F2(-) → F + F(-) using the complex basis function methodMichael Honigmann, Robert J Buenker, Heinz-Peter LiebermannPageof 598