Search results
- 1.0318446 - ÚOCHB 2009 RIV US eng J - Journal Article
Zierkiewicz, W. - Komorowski, L. - Michalska, D. - Černý, Jiří - Hobza, Pavel
The Amino Group in Adenine: MP2 and CCSD(T) Complete Basis Set Limit Calculations of the Planarization Barrier and DFT/B3LYP Study of the Anharmonic Frequencies of Adenine.
[Aminoskupina v adeninu: MP2 a CCSD(T) výpočty planarizační bariéry a DFT/B3LYP studie anharmonických frekvencí adeninu.]
Journal of Physical Chemistry A. Roč. 112, č. 51 (2008), s. 16734-16740. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LC512; GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z40550506
Keywords : adenine * MP2 * CCSD(T) * IR spectra
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.871, year: 2008
Permanent Link: http://hdl.handle.net/11104/0004962 - 2.0195076 - UOCHB-X 20030407 RIV US eng J - Journal Article
Rulíšek, Lubomír - Havlas, Zdeněk
Theoretical studies of metal ion selectivity. 3. A theoretical design of the most specific combinations of functional groups representing amino acid side chains for the selected metal ions (Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , Cd 2+ , Hg 2+ ).
Journal of Physical Chemistry. B. Roč. 107, - (2003), s. 2376-2385. ISSN 1089-5647
R&D Projects: GA ČR GA203/01/0832; GA AV ČR IAA4055103; GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : metal ion selectivity
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.679, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090743 - 3.0195055 - UOCHB-X 20030363 RIV US eng J - Journal Article
Meca, L. - Řeha, David - Havlas, Zdeněk
Racemization barriers of 1,1'-binaphthyl and 1,1'-binaphthalene-2,2'-diol: A DFT Study.
Journal of Organic Chemistry. Roč. 68, č. 14 (2003), s. 5677-5680. ISSN 0022-3263. E-ISSN 1520-6904
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901; CEZ:AV0Z4055905
Keywords : 1,1'-binaphthyl * 1,1'-binaphthalene-2,2'-diol * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.297, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090722 - 4.0195034 - UOCHB-X 20030342 RIV GB eng J - Journal Article
Klusák, Vojtěch - Havlas, Zdeněk - Rulíšek, Lubomír - Vondrášek, Jiří - Svatoš, Aleš
Sexual attraction in the silkworm moth: nature of binding of bombykol in pheromone binding protein - an ab .I.initio study./I.
Chemistry & Biology. Roč. 10, č. 4 (2003), s. 331-340. ISSN 1074-5521
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : .I.ab initio./I. study * hydrophobicity * bombykol
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.129, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090701 - 5.0194995 - UOCHB-X 20030303 RIV CZ eng J - Journal Article
Havlas, Zdeněk - Kývala, Mojmír - Michl, Josef
Spin-orbit coupling in biradicals. 4. Zero-field splitting in triplet nitrenes, phosphinidenes, and arsinidenes.
Collection of Czechoslovak Chemical Communications. Roč. 68, č. 12 (2003), s. 2335-2343. ISSN 0010-0765
R&D Projects: GA MŠMT LN00A032
Grant - others:National Science Foundation(US) CHE-0140478
Institutional research plan: CEZ:AV0Z4040901; CEZ:AV0Z4055905
Keywords : radicals * spin-orbit coupling * EPR spectroscopy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.041, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090665 - 6.0194798 - UOCHB-X 20030104 RIV DE eng J - Journal Article
Exner, Otto - Böhm, S.
Electrostatic calculation of the substituent effect: an efficient test on isolated molecules.
Chemistry - A European Journal. Roč. 9, č. 19 (2003), s. 4718-4723. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : density functional calculations * dipole moment * inductive effects
Subject RIV: CC - Organic Chemistry
Impact factor: 4.353, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090469 - 7.0194797 - UOCHB-X 20030103 RIV GB eng J - Journal Article
Otyepková, E. - Nevěčná, T. - Kulhánek, J. - Exner, Otto
.I.Ortho./I. effect and steric inhibition of resonance: basicities of methyl-substituted acetophenones.
Journal of Physical Organic Chemistry. Roč. 16, - (2003), s. 721-725. ISSN 0894-3230. E-ISSN 1099-1395
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : acetophenones * acidity function * steric effects
Subject RIV: CC - Organic Chemistry
Impact factor: 1.182, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090468 - 8.0194773 - UOCHB-X 20030079 RIV US eng J - Journal Article
Rulíšek, Lubomír - Havlas, Zdeněk
Using DFT methods for the prediction of the structure and energetics of metal-binding sites in metalloproteins.
International Journal of Quantum Chemistry. Roč. 91, - (2003), s. 504-510. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA ČR GA203/01/0832; GA AV ČR IAA4055103; GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : DFT * transition metal * metalloproteins
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.171, year: 2003
Permanent Link: http://hdl.handle.net/11104/0090444 - 9.0194657 - UOCHB-X 20020342 RIV US eng J - Journal Article
Rulíšek, Lubomír - Havlas, Zdeněk
Theoretical studies of metal ion selectivity. 2. DFT calculations of complexation energies of selected transition metal ions (Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , Cd 2+ , and Hg 2+ ) in metal-binding sites of metalloproteins.
Journal of Physical Chemistry A. Roč. 106, - (2002), s. 3855-3866. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LN00A032; GA ČR GA203/01/0832; GA AV ČR IAA4055103; GA MŠMT LB98202
Institutional research plan: CEZ:AV0Z4055905
Keywords : metal ion selectivity
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.765, year: 2002
Permanent Link: http://hdl.handle.net/11104/0002778 - 10.0194656 - UOCHB-X 20020341 RIV DE eng J - Journal Article
Zierkiewicz, W. - Michalska, D. - Havlas, Zdeněk - Hobza, Pavel
Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X3CH...OH2 and XH...OH2 complexes (X=F, Cl, Br, I): a correlated ab initio study.
ChemPhysChem. Roč. 3, č. 6 (2002), s. 511-518. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : ab initio calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.862, year: 2002
Permanent Link: http://hdl.handle.net/11104/0090329