Theoretical Studies of Metal Ion Selectivity.† 2. DFT Calculations of Complexation Energies of Selected Transition Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+) in Metal-Binding Sites of Metalloproteins
Rulíšek, Lubomír, Havlas, Zdeněk
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.04.2002)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.04.2002)
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Metal Cation−Methyl Interactions in CB11Me12 - Salts of Me3Ge+, Me3Sn+, and Me3Pb
Zharov, Ilya, Weng, Tsu-Chien, Orendt, Anita M, Barich, Dewey H, Penner-Hahn, James, Grant, David M, Havlas, Zdenek, Michl, Josef
Published in Journal of the American Chemical Society (29.09.2004)
Published in Journal of the American Chemical Society (29.09.2004)
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Ab initio electronic structure of thymine anions
Svozil, Daniel, Frigato, Tomaso, Havlas, Zdenek, Jungwirth, Pavel
Published in Physical chemistry chemical physics : PCCP (07.03.2005)
Published in Physical chemistry chemical physics : PCCP (07.03.2005)
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Tetraarylcyclobutadienecyclopentadienylcobalt Complexes: Synthesis, Electronic Spectra, Magnetic Circular Dichroism, Linear Dichroism, and TD DFT Calculations
Kottas, Gregg S., Brotin, Thierry, Schwab, Peter F. H., Gala, Kamal, Havlas, Zdeněk, Kirby, James P., Miller, John R., Michl, Josef
Published in Organometallics (14.07.2014)
Published in Organometallics (14.07.2014)
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Tris(tetramethylethylenediamine-sodium)-9,9-bianthryl-The Salt of a π Hydrocarbon Radical Trianion with Three Na+-Cπ Contacts to One Molecular Half
Bock, Hans, Havlas, Zdenek, Hess, Delia, Näther, Christian
Published in Angewandte Chemie (International ed.) (02.03.1998)
Published in Angewandte Chemie (International ed.) (02.03.1998)
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Spin−Orbit Coupling in Biradicals. 2. Ab Initio Methodology and Application to 1,1-Biradicals: Carbene and Silylene
Havlas, Zdeněk, Downing, John W, Michl, Josef
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.07.1998)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.07.1998)
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The Li+-Initiated Twofold Dehydrogenation and C−C Bond Formation of Hexaphenylbenzene to the Dilithium Salt of the 9,10-Diphenyltetrabenz[a,c,h,j]anthracene Dianion
Bock, Hans, Havlas, Zdenek, Gharagozloo-Hubmann, Katayoun, Sievert, Mark
Published in Angewandte Chemie (International ed.) (02.08.1999)
Published in Angewandte Chemie (International ed.) (02.08.1999)
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Interaction in molecular crystals, 175. Crystal growth and structure determination of {cesium-tetraphenylimidodiphosphate} aggregates with differing lipophilic wrapping due to differently methyl-substituted phenyl rings, and relativistic DFT-model calculations of cesium/cesium interactions
Bock, H, Heigel, E, Havlas, Z
Published in Zeitschrift für Naturforschung. B, A journal of chemical sciences (01.06.2001)
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Published in Zeitschrift für Naturforschung. B, A journal of chemical sciences (01.06.2001)
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Competing Na+ Solvation: Ether-Shared and Ether-Separated Triple Ions of Perylene Dianion
Bock, Hans, Naether, Christian, Havlas, Zdenek
Published in Journal of the American Chemical Society (01.04.1995)
Published in Journal of the American Chemical Society (01.04.1995)
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Interactions between allosteric modulators and 4-DAMP and other antagonists at muscarinic receptors: potential significance of the distance between the N and carboxyl C atoms in the molecules of antagonists
LYSIKOVA, Michaela, HAVLAS, Zdenek, TUCEK, Stanislav
Published in Neurochemical research (01.04.2001)
Published in Neurochemical research (01.04.2001)
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