Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Krassimir K. Stavrev"'
Publikováno v:
International Journal of Quantum Chemistry. 85:469-474
We examine the electronic structure of a series of MoFe3S3 compounds whose spectroscopic and structural parameters have been recently published (J. Han, K. Beck, N. Ockwig, D. Coucouvanis, J Am Chem Soc 1999, 121, 10448). The synthetic Mo/Fe/S compou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3c3c99c49c71c794a57e99001e867600
https://doi.org/10.1002/qua.1538
https://doi.org/10.1002/qua.1538
Publikováno v:
International Journal of Quantum Chemistry. 70:1159-1168
We follow the initial activation of the nitrogen molecule at the FeMo cofactor of nitrogenase and subsequently model the hydrogenation of N2 up to the fourth protonation step using the intermediate neglect of differential overlap quantum-chemical mod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59c52e190587e19e129be84c323a66f6
https://doi.org/10.1002/(sici)1097-461x(1998)70:6<1159::aid-qua5>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1998)70:6<1159::aid-qua5>3.0.co
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 96:141-145
Reduced and oxidized forms of the FeMo- cofactor of Azotobacter vinelandii nitrogenase are examined theoretically within the intermediate neglect of differential overlap model. The results obtained favor one of the experimentally suggested modes of c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fd41c665312d56e8f512d3cbf328e793
https://doi.org/10.1007/s002140050215
https://doi.org/10.1007/s002140050215
Publikováno v:
International Journal of Quantum Chemistry. 65:877-884
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::15bcd02460617342e0ca44b4380a5ff2
https://doi.org/10.1002/(sici)1097-461x(1997)65:5<877::aid-qua51>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)65:5<877::aid-qua51>3.0.co
Publikováno v:
International Journal of Quantum Chemistry. 63:781-795
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2164f63c67f4b3ed822fb3ccbf146793
https://doi.org/10.1002/(sici)1097-461x(1997)63:3<781::aid-qua18>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)63:3<781::aid-qua18>3.0.co
Publikováno v:
Chemical Physics Letters. 263:667-670
The Jahn-Teller (JT) effect in VCl 4 is studied using the intermediate neglect of differential overlap model parametrized for Spectroscopy, INDO/S. We demonstrate that the d-d bands observed in the gas phase absorption spectrum are mostly due to dyna
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cec0bd35e60c0d1fa38b9839e36a2d7c
https://doi.org/10.1016/s0009-2614(96)01270-5
https://doi.org/10.1016/s0009-2614(96)01270-5
Autor:
Michael C. Zerner, Krassimir K. Stavrev, Alfred H. Lowrey, Toomas Tamm, R. Andrew McGill, Andrew P. Baronavski, Jane K. Rice, Jeffrey C. Owrutsky
Publikováno v:
International Journal of Quantum Chemistry. 60:1595-1606
Experimental observations of the photoinduced excited-state lifetime of cis-stilbene have shown a distinct dependence on solvation processes. The rate of decay, dominated by a cis-trans isomerization, is more rapid in polar solvents than in nonpolar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::03f8b5d8cd47414c101c952372a45520
https://doi.org/10.1002/(sici)1097-461x(1996)60:7<1595::aid-qua41>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1996)60:7<1595::aid-qua41>3.0.co
Publikováno v:
Chemistry - A European Journal. 2:83-87
A model for the active site of nitrogenase is suggested and examined by means of the intermediate neglect of differential overlap (INDO) quantum mechanical method. The initial steps of the nitrogen fixation process are discussed within the framework
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::81ee559ab529147176a14f237931f05f
https://doi.org/10.1002/chem.19960020115
https://doi.org/10.1002/chem.19960020115
Publikováno v:
International Journal of Quantum Chemistry. 60:1585-1594
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7573ab640965164c7c9e1cb7630f761
https://doi.org/10.1002/(sici)1097-461x(1996)60:7<1585::aid-qua40>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1996)60:7<1585::aid-qua40>3.0.co
Autor:
Renato Colle, Krassimir K. Stavrev
Publikováno v:
Journal of Solid State Chemistry. 117:427-431
Hydrogenated silicon-carbon alloys (Si 1- x C x :H) are studied in a cluster approach using the modified neglect of differential overlap method (MNDO-PM3). Full geometry optimizations have been performed on clusters consisting of 66 Si atoms partiall
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ddda8caeeeb3c2e8cb408e691ed361e8
https://doi.org/10.1006/jssc.1995.1298
https://doi.org/10.1006/jssc.1995.1298