Search results
- 1.0437114 - 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 - 2.0358305 - ÚFCH JH 2012 RIV US eng J - Journal Article
Paidarová, Ivana - Durand, P.
Towards a Unified Formulation of Dynamics and Thermodynamics. II. Dissipative Processes and Entropy Production.
International Journal of Quantum Chemistry. Roč. 111, č. 2 (2011), s. 237-244. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA AV ČR IAA100400501; GA AV ČR IAA401870702
Institutional research plan: CEZ:AV0Z40400503
Keywords : irreversible thermodynamics * fluctuations * chemical kinetics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.357, year: 2011
Permanent Link: http://hdl.handle.net/11104/0196392 - 3.0358304 - ÚFCH JH 2012 RIV US eng J - Journal Article
Durand, P. - Paidarová, Ivana
Towards a Unified Formulation of Dynamics and Thermodynamics I. From Microscopic to Macroscopic Time Scales.
International Journal of Quantum Chemistry. Roč. 111, č. 2 (2011), s. 225-236. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA AV ČR IAA100400501; GA AV ČR IAA401870702
Institutional research plan: CEZ:AV0Z40400503
Keywords : Liouville equation * time scales * chemical kinetics and dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.357, year: 2011
Permanent Link: http://hdl.handle.net/11104/0196391 - 4.0353956 - ÚFCH JH 2011 RIV GB eng J - Journal Article
Vítek, A. - Kalus, R. - Paidarová, Ivana
Structural changes in the water tetramer. A combined Monte Carlo and DFT study.
Physical Chemistry Chemical Physics. Roč. 12, č. 41 (2010), s. 13657-13666. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA AV ČR IAA401870702
Institutional research plan: CEZ:AV0Z40400503
Keywords : Monte Carlo Study * DFT study * water tetramer
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0193058 - 5.0342272 - 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 - 6.0333670 - ÚFCH JH 2010 RIV US eng J - Journal Article
Janeček, I. - Cintavá, S. - Hrivňák, D. - Kalus, R. - Fárník, Michal - Gadea, F. X.
Postionization fragmentation of rare-gas trimers revisited with new theoretical approaches.
[Fragmentace trimerů vzácných plynů po ionizaci zkoumaná novým teoretickým přístupem.]
Journal of Chemical Physics. Roč. 131, č. 11 (2009), s. 114306. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA AV ČR IAA401870702
Institutional research plan: CEZ:AV0Z40400503
Keywords : molecular dynamics * electron-impact * physical properties
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.093, year: 2009
Permanent Link: http://hdl.handle.net/11104/0178607 - 7.0317402 - 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 - 8.0093069 - ÚFCH JH 2008 RIV NL eng J - Journal Article
Sauer, S. P. A. - Paidarová, Ivana
Correlated linear response calculations of the C6 dispersion coefficients of hydrogen halides.
[Výpočty disperzních koeficientů C6 pro dimery halogenovodíku korelačními metodami lineárni odezvy.]
Computing Letters. Roč. 3, 2-4 (2007), s. 399-421. ISSN 1574-0404
R&D Projects: GA AV ČR IAA401870702
Institutional research plan: CEZ:AV0Z40400503
Keywords : hydrogen halides * C6 dospersion coefficients * van der Waals coefficients * polarizability at imaginary frequences * SOPPA
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0153209