Search results
- 1.0464678 - ÚOCHB 2017 RIV GB eng J - Journal Article
Kupka, T. - Stachów, M. - Stobinski, L. - Kaminský, Jakub
Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models.
Physical Chemistry Chemical Physics. Roč. 18, č. 36 (2016), s. 25058-25069. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA16-00270S
Institutional support: RVO:61388963
Keywords : Raman spectroscopy * SWCNT * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.123, year: 2016
Permanent Link: http://hdl.handle.net/11104/0263492 - 2.0462577 - ÚOCHB 2017 RIV US eng J - Journal Article
Kupka, T. - Stachów, M. - Stobinski, L. - Kaminský, Jakub
DFT study of zigzag (n, 0) single-walled carbon nanotubes: C-13 NMR chemical shifts.
Journal of Molecular Graphics & Modelling. Roč. 67, Jun (2016), s. 14-19. ISSN 1093-3263. E-ISSN 1873-4243
R&D Projects: GA ČR(CZ) GA14-03564S
Institutional support: RVO:61388963
Keywords : zigzag SWCNT * cyclacenes * theoretical modeling * DFT * NMR
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.754, year: 2016
Permanent Link: http://hdl.handle.net/11104/0262005 - 3.0433513 - ÚOCHB 2015 PL eng J - Journal Article
Kupka, T. - Stachów, M. - Nieradka, M. - Radula-Janik, K. - Stobinski, L. - Kaminský, Jakub - Sauer, S. P. A.
From molecular modelling to nanotechnology and clean energy.
Chemik. Roč. 68, č. 4 (2014), s. 288-295. ISSN 0009-2886
Grant - others:GA MŠk(CZ) LM2010005
Keywords : mollecular modelling * nanocarbons * fullerene * DFT * nanotubes
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0237787 - 4.0428633 - ÚOCHB 2015 RIV GB eng J - Journal Article
Kupka, T. - Stachów, M. - Nieradka, M. - Radula-Janik, K. - Stobinski, L. - Kaminský, Jakub
From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures.
Molecular Physics. Roč. 112, 5/6 (2014), s. 645-653. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : DFT * Ne-21 NMR * dispersion interactions * carbazole * cyclacenes * fullerenes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.720, year: 2014
Permanent Link: http://hdl.handle.net/11104/0233953 - 5.0421845 - ÚOCHB 2014 RIV US eng J - Journal Article
Kupka, T. - Stachów, M. - Chelmecka, E. - Pasterny, K. - Stobinska, M. - Stobinski, L. - Kaminský, Jakub
Efficient Modeling of NMR Parameters in Carbon Nanosystems.
Journal of Chemical Theory and Computation. Roč. 9, č. 9 (2013), s. 4275-4286. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT(CZ) LH11033; GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : 13C NMR * zigzag SWCNT * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.310, year: 2013
Permanent Link: http://hdl.handle.net/11104/0228092 - 6.0394693 - ÚOCHB 2014 RIV GB eng J - Journal Article
Kupka, T. - Stachów, M. - Kaminský, Jakub - Sauer, S. P. A.
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.
Magnetic Resonance in Chemistry. Roč. 51, č. 8 (2013), s. 482-489. ISSN 0749-1581. E-ISSN 1097-458X
R&D Projects: GA ČR GPP208/10/P356
Institutional support: RVO:61388963
Keywords : isotropic nuclear magnetic shielding * CBS * CCSD(T) * pcS-2 * aug-cc-pVTZ-J * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.559, year: 2013
Permanent Link: http://hdl.handle.net/11104/0223096 - 7.0394692 - ÚOCHB 2014 RIV GB eng J - Journal Article
Kupka, T. - Stachów, M. - Stobinski, L. - Kaminský, Jakub
He-3 NMR: from free gas to its encapsulation in fullerene.
Magnetic Resonance in Chemistry. Roč. 51, č. 8 (2013), s. 463-468. ISSN 0749-1581. E-ISSN 1097-458X
R&D Projects: GA ČR GAP208/11/0105
Grant - others:AV ČR(CZ) M200551205
Institutional support: RVO:61388963
Keywords : He-3 NMR * GIAO * molecular modeling * ab initio * fullerene * SWCNT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.559, year: 2013
Permanent Link: http://hdl.handle.net/11104/0223094 - 8.0377037 - ÚOCHB 2013 RIV US eng J - Journal Article
Kupka, T. - Nieradka, M. - Stachów, M. - Pluta, T. - Nowak, P. - Kjaer, H. - Kongsted, J. - Kaminský, Jakub
Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules.
Journal of Physical Chemistry A. Roč. 116, č. 14 (2012), s. 3728-3738. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GPP208/10/P356
Institutional research plan: CEZ:AV0Z40550506
Keywords : consistent basis-sets * density-functional methods * ab-inition calculations * polarization propagator approximation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.771, year: 2012
Permanent Link: http://hdl.handle.net/11104/0006977 - 9.0359229 - ÚOCHB 2012 RIV GB eng J - Journal Article
Kupka, T. - Stachów, M. - Nieradka, M. - Kaminský, Jakub - Pluta, T. - Sauer, S. P. A.
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
Magnetic Resonance in Chemistry. Roč. 49, č. 5 (2011), s. 231-236. ISSN 0749-1581. E-ISSN 1097-458X
Institutional research plan: CEZ:AV0Z40550506
Keywords : isotropic nuclear magnetic shielding * CBS * CCSD(T)
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.437, year: 2011
Permanent Link: http://hdl.handle.net/11104/0197055 - 10.0342972 - ÚOCHB 2011 RIV US eng J - Journal Article
Kupka, T. - Stachów, M. - Nieradka, M. - Kaminský, Jakub - Pluta, T.
Corvergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules.
Journal of Chemical Theory and Computation. Roč. 6, č. 6 (2010), s. 1580-1589. ISSN 1549-9618. E-ISSN 1549-9626
Institutional research plan: CEZ:AV0Z40550506
Keywords : NMR * DFT * extrapolation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0185567