Search results
- 1.0489583 - ÚOCHB 2019 RIV NL eng J - Journal Article
Zierkiewicz, W. - Fanfrlík, Jindřich - Michalczyk, M. - Michalska, D. - Hobza, Pavel
S···N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study.
Chemical Physics. Roč. 500, Jan 26 (2018), s. 37-44. ISSN 0301-0104. E-ISSN 1873-4421
Institutional support: RVO:61388963
Keywords : chalcogen bond * carbon disulfide * diazines * DFT
OECD category: Physical chemistry
Impact factor: 1.822, year: 2018
Permanent Link: http://hdl.handle.net/11104/0283972 - 2.0481817 - ÚOCHB 2018 RIV CZ eng J - Journal Article
Fanfrlík, Jindřich - Zierkiewicz, W. - Švec, P. - Růžičková, Z. - Řezáč, Jan - Michalczyk, M. - Růžička, A. - Michalska, D. - Hobza, Pavel
Pnictogen bonding in pyrazine center dot PnX(5) (Pn = P, As, Sb and X = F, Cl, Br) complexes.
Journal of Molecular Modeling. Roč. 23, č. 11 (2017), č. článku 328. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : pnictogen bond * interaction energy decomposition * sigma-hole magnitude * deformation energy * X-ray crystallography * charge transfer
OECD category: Physical chemistry
Impact factor: 1.507, year: 2017
Permanent Link: http://hdl.handle.net/11104/0277468 - 3.0463901 - ÚOCHB 2017 RIV DE eng J - Journal Article
Zierkiewicz, W. - Fanfrlík, Jindřich - Hobza, Pavel - Michalska, D. - Zeegers-Huyskens, T.
Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S center dot center dot center dot O chalcogen bonds.
Theoretical Chemistry Accounts. Roč. 135, č. 9 (2016), č. článku 217. ISSN 1432-881X. E-ISSN 1432-2234
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : chalcogen bonds * carbonyl and thiocarbonyl groups * CCSD(T) * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.890, year: 2016
http://link.springer.com/article/10.1007%2Fs00214-016-1972-z
Permanent Link: http://hdl.handle.net/11104/0262984 - 4.0360674 - ÚOCHB 2012 RIV GB eng J - Journal Article
Zierkiewicz, W. - Wieczorek, R. - Hobza, Pavel - Michalska, D.
Halogen bonded complexes between volatile anaeshetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study.
Physical Chemistry Chemical Physics. Roč. 13, č. 11 (2011), s. 5105-5113. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : halogen bond * anaesthetics * ab initio calculation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.573, year: 2011
Permanent Link: http://hdl.handle.net/11104/0198173 - 5.0346391 - ÚOCHB 2011 RIV GB eng J - Journal Article
Zierkiewicz, W. - Michalska, D. - Hobza, Pavel
Adenine ribbon stabilized by Watson–Crick and Hoogsteen hydrogen Bonds: WFT and DFT study.
Physical Chemistry Chemical Physics. Roč. 12, č. 12 (2010), s. 2888-2894. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512
Grant - others:Wroclaw University of Technology(PL) 343974/Z0304
Institutional research plan: CEZ:AV0Z40550506
Keywords : adenine ribbon * ab initio correlated calculations * self-organization
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0187435 - 6.0318446 - 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 - 7.0194656 - 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 - 8.0107644 - UFCH-W 20040227 RIV US eng J - Journal Article
Wojciechowski, P. M. - Zierkiewicz, W. - Michalska, D. - Hobza, Pavel
Electronic Structures, Vibrational Spectra, and Revised Assignment of Aniline and its Radical Cation: Theoretical Study.
[Elektronické struktury , vibrační spektra, a revidované přiřazení anilinu a jeho radikál kationtu: Teoretická studie.]
Journal of Chemical Physics. Roč. 118, č. 24 (2004), s. 10900-10911. ISSN 0021-9606. E-ISSN 1089-7690
Grant - others:Polish Comm.Sci.Res.(PL) KBN 4T09A 11922
Institutional research plan: CEZ:AV0Z4040901
Keywords : infrared depletion spectroscopy * molecular-orbital methods * ab initio
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.105, year: 2004
Permanent Link: http://hdl.handle.net/11104/0014793 - 9.0101128 - UFCH-W 20040137 RIV NL eng J - Journal Article
Zierkiewicz, W. - Michalska, D. - Hobza, Pavel
The Barrier to Internal Rotation and Electronic Effects in para-Halogenophenols: Theoretical Study.
[Bariéra vnitřní rotace a elektronické efekty v para-halogenfenolech: teoretická studie.]
Chemical Physics Letters. Roč. 386, 1/3 (2004), s. 95-100. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : barrier height * halogenophenols * natural bond analysis
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.438, year: 2004
Permanent Link: http://hdl.handle.net/11104/0000037 - 10.0048041 - ÚOCHB 2007 RIV GB eng J - Journal Article
Zierkiewicz, W. - Michalska, D. - Černý, Jiří - Hobza, Pavel
Cation-.pi. complexes between alkali metal cation and para-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations.
[Kation – .pi. komplexy mezi kationty alkalických kovů a para-halogenfenoly. Struktury, vazebné energie a termodynamické vlastnosti: DFT a CCSD(T) výpočty s s kompletní bazí AO.]
Molecular Physics. Roč. 104, 13/14 (2006), s. 2317-2325. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA MŠMT LN00A032
Grant - others:Wroclaw University of Technology(PL) W3343158
Institutional research plan: CEZ:AV0Z40550506
Keywords : DFT * cations * complexes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.690, year: 2006
Permanent Link: http://hdl.handle.net/11104/0138778