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DFT-based studies on the Jahn-Teller effect in 3d hexacyanometalates with orbitally degenerate ground states.
Atanasov M, Comba P, Daul CA, Hauser A. Atanasov M, et al. J Phys Chem A. 2007 Sep 20;111(37):9145-63. doi: 10.1021/jp0731912. Epub 2007 Aug 24. J Phys Chem A. 2007. PMID: 17718456 Free article.
The topology of the ground-state potential energy surface of M(CN)(6) with orbitally degenerate (2)T(2g) (M = Ti(III) (t(2g)(1)), Fe(III) and Mn(II) (both low-spin t(2g)(5))) and (3)T(1g) ground states (M = V(III) (t(2g)(2)), Mn(III) and Cr(II) (both low-spin t(2g)(4))) has been …
The topology of the ground-state potential energy surface of M(CN)(6) with orbitally degenerate (2)T(2g) (M = Ti(III) (t(2g)(1)), Fe(III) an …
Structure and stability of arthropodan hemocyanin Limulus polyphemus.
Dolashka-Angelova P, Dolashki A, Stevanovic S, Hristova R, Atanasov B, Nikolov P, Voelter W. Dolashka-Angelova P, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2005 Apr;61(6):1207-17. doi: 10.1016/j.saa.2004.06.043. Spectrochim Acta A Mol Biomol Spectrosc. 2005. PMID: 15741123
Predicting reactivities of organic molecules. Theoretical and experimental studies on the aminolysis of phenyl acetates.
Galabov B, Ilieva S, Hadjieva B, Atanasov Y, Schaefer HF 3rd. Galabov B, et al. J Phys Chem A. 2008 Jul 24;112(29):6700-7. doi: 10.1021/jp8007514. Epub 2008 Jun 26. J Phys Chem A. 2008. PMID: 18578479
The barrier heights for the rate-determining stage of the aminolysis of 16 phenyl acetate derivatives were predicted by employing density functional theory at the B3LYP/6-31+G(d,p) level. Experimental kinetic studies were carried out for the n-butylaminolysis of seven p-su …
The barrier heights for the rate-determining stage of the aminolysis of 16 phenyl acetate derivatives were predicted by employing density fu …