Search results
- 1.0466963 - ÚFCH JH 2017 RIV DE eng J - Journal Article
Sauer, S. P. A. - Paidarová, Ivana - Čársky, Petr - Čurík, Roman
Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations.
European Physical Journal D. Roč. 70, č. 5 (2016), č. článku 105. ISSN 1434-6060. E-ISSN 1434-6079
R&D Projects: GA MŠMT LD14088
Grant - others:COST(XE) CM1301
Institutional support: RVO:61388955
Keywords : DENSITY-FUNCTIONAL-THEORY * COUPLED-CLUSTER CALCULATIONS * FREQUENCY-DEPENDENT POLARIZABILITIES
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.288, year: 2016
Permanent Link: http://hdl.handle.net/11104/0265136 - 2.0437114 - ÚFCH JH 2015 RIV US eng J - Journal Article
Sauer, S. P. A. - Paidarová, Ivana - Oddershede, J. - Bak, K. L. - Ogilvie, J. F.
Calculated Rotational and Vibrational g Factors of LiH X (1)Sigma(+) and Evaluation of Parameters in Radial Functions from Rotational and Vibration-Rotational Spectra.
International Journal of Quantum Chemistry. Roč. 111, č. 4 (2011), s. 736-752. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA AV ČR IAA401870702
Institutional research plan: CEZ:AV0Z40400503
Keywords : LiH * nonadiabatic reduced mass * rotational g factor
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.357, year: 2011
Permanent Link: http://hdl.handle.net/11104/0240674 - 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 - 4.0394693 - 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 - 5.0392204 - ÚOCHB 2014 RIV US eng J - Journal Article
Sauer, S. P. A. - Špirko, Vladimír
Effective potential energy curves of the ground electronic state of CH+.
Journal of Chemical Physics. Roč. 138, č. 2 (2013), 024315/1-024315/9. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT(CZ) LH11022
Institutional support: RVO:61388963
Keywords : diatomic-molecules * excitation-energies * transition moments * spectroscopic analysis
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.122, year: 2013
Permanent Link: http://hdl.handle.net/11104/0221145 - 6.0392139 - ÚOCHB 2014 RIV US eng J - Journal Article
Špirko, Vladimír - Sauer, S. P. A. - Szalewicz, K.
Relation between properties of long-range diatomic bound states.
Physical Review. A. Roč. 87, č. 1 (2013), 012510/1-012510/6. ISSN 1050-2947
R&D Projects: GA ČR GAP208/11/0436; GA MŠMT(CZ) LH11022
Institutional research plan: CEZ:AV0Z40550506
Keywords : potential-energy curve * ab-initio calculations * configuration-interaction calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.991, year: 2013
Permanent Link: http://hdl.handle.net/11104/0221098 - 7.0359229 - 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 - 8.0342272 - ÚFCH JH 2011 RIV US eng J - Journal Article
Yachmenev, A. - Yurchenko, S. N. - Paidarová, Ivana - Jensen, P. - Thiel, W. - Sauer, S. P. A.
Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode.
Journal of Chemical Physics. Roč. 132, č. 11 (2010), s. 114305. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA AV ČR IAA401870702
Institutional research plan: CEZ:AV0Z40400503
Keywords : ab initio calculations * ammonia * bond lengths
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.920, year: 2010
Permanent Link: http://hdl.handle.net/11104/0185049 - 9.0317404 - ÚFCH JH 2009 RIV CZ eng J - Journal Article
Paidarová, Ivana - Čurík, Roman - Sauer, S. P. A.
Calculations of Polarizabilities and their gradients for electron energy-loss spectroscopy.
[Výpočty polarizovatelnosti a jejích geometrických derivací v teoretickém modelu spektroskopie ztrát energie elekronů (electron energy loss).]
Collection of Czechoslovak Chemical Communications. Roč. 73, č. 11 (2008), s. 1509-1524. ISSN 0010-0765
R&D Projects: GA AV ČR IAA100400501; GA AV ČR KJB400400803; GA ČR GA202/08/0631
Institutional research plan: CEZ:AV0Z40400503
Keywords : hydrocarbons * electron energy-loss spectra * geometric derivatives of the electric dipole polarizability tensor
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.784, year: 2008
Permanent Link: http://hdl.handle.net/11104/0167060 - 10.0317402 - ÚFCH JH 2009 RIV CZ eng J - Journal Article
Paidarová, Ivana - Sauer, S. P. A.
A comparison of Moller-Plesset and coupled cluster linear response theory methods for the calculation of dipole oscillator strength sum rules and C6 dispersion coefficients.
[Porovnání Moller-Plassetovy metody a metody lineární odezvy na úrovni sdružených svazků pro výpočet dipólového oscilátoru a hodnot C6 koeficientů.]
Collection of Czechoslovak Chemical Communications. Roč. 73, č. 11 (2008), s. 1415-1436. ISSN 0010-0765
R&D Projects: GA AV ČR IAA401870702
Institutional research plan: CEZ:AV0Z40400503
Keywords : van der Waals complexes * Dispersion coefficients * Dipole oscillator strength sum rules
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.784, year: 2008
Permanent Link: http://hdl.handle.net/11104/0167058