Search results
- 1.0332530 - ÚOCHB 2010 RIV DE eng J - Journal Article
Rubeš, Miroslav - Bludský, Ota
DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures.
ChemPhysChem. Roč. 10, č. 11 (2009), s. 1868-1873. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA AV ČR IAA400550613; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : molecular hydrogen * physisorption * graphene * nanotubes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.453, year: 2009
Permanent Link: http://hdl.handle.net/11104/0177770 - 2.0326297 - ÚOCHB 2010 RIV US eng J - Journal Article
Rubeš, Miroslav - Nachtigall, Petr - Vondrášek, Jiří - Bludský, Ota
Structure and stability of the water - graphite complexes.
Journal of Physical Chemistry C. Roč. 113, č. 19 (2009), s. 8412-8419. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550613
Institutional research plan: CEZ:AV0Z40550506
Keywords : water-graphite * DFT * coupled-cluster calculations * interaction energy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.224, year: 2009
Permanent Link: http://hdl.handle.net/11104/0173439 - 3.0316064 - ÚOCHB 2009 RIV US eng J - Journal Article
Bludský, Ota - Rubeš, Miroslav
Ab initio investigation of intermolecular interactions in solid benzene.
[Ab initio studie intermolekulárních interakcí v pevném benzenu.]
Physical Review. B. Roč. 77, - (2008), 092103/1-092103/4. ISSN 1098-0121
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550613
Institutional research plan: CEZ:AV0Z40550506
Keywords : augmented-wawe method * rare-gas solids * energies
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.322, year: 2008
Permanent Link: http://hdl.handle.net/11104/0166099 - 4.0316049 - ÚOCHB 2009 RIV US eng J - Journal Article
Bludský, Ota - Rubeš, Miroslav - Soldán, P. - Nachtigall, Petr
Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme.
[Povrch potenciální energie dimeru benzenu: DFT/CCSD(T) korekční metoda.]
Journal of Chemical Physics. Roč. 128, č. 11 (2008), 114102/1-114102/8. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550613
Institutional research plan: CEZ:AV0Z40550506
Keywords : density functional theory * pi-pi interactions * correlated calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.149, year: 2008
Permanent Link: http://hdl.handle.net/11104/0166088 - 5.0316010 - ÚOCHB 2009 RIV GB eng J - Journal Article
Rubeš, Miroslav - Bludský, Ota
Intermolecular .pi.-.pi. interactions in solids.
[Intermolekulární pi-pi interakce v pevných látkách.]
Physical Chemistry Chemical Physics. Roč. 10, č. 19 (2008), s. 2611-2615. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550613; GA ČR GA203/06/0420
Institutional research plan: CEZ:AV0Z40550506
Keywords : density-functional theory * der Waals interactio augmented * wave method
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.064, year: 2008
Permanent Link: http://hdl.handle.net/11104/0166062 - 6.0315936 - ÚOCHB 2009 RIV DE eng J - Journal Article
Rubeš, Miroslav - Bludský, Ota - Nachtigall, Petr
Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme.
[Studium hyperplochy potenciální energie dimérů benzen-naftalen a naftalen-naftalen: DFT/CCSD(T) korekční schéma.]
ChemPhysChem. Roč. 9, č. 12 (2008), s. 1702-1708. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550613
Institutional research plan: CEZ:AV0Z40550506
Keywords : density functional calculations * dispersion interaction * aromatic molecules
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.636, year: 2008
Permanent Link: http://hdl.handle.net/11104/0166002 - 7.0315724 - ÚOCHB 2009 RIV GB eng J - Journal Article
Nachtigallová, Dana - Hobza, Pavel - Ritze, H. H.
Electronic splitting in the excited states of DNA base homodimers and -trimers: an evaluation of short-range and Coulombic interactions.
[Elektronická interakce v excitovaných stavech homodimerů a homotrimeru DNA bazí: interakce krátkého dosahu a Coulombická interakce.]
Physical Chemistry Chemical Physics. Roč. 10, č. 37 (2008), s. 5689-5697. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550613
Grant - others:DFG(DE) SFB450
Institutional research plan: CEZ:AV0Z40550506
Keywords : nucleic-acid bases * ab-initio calculatios * excited states energy-transfer
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.064, year: 2008
Permanent Link: http://hdl.handle.net/11104/0165840 - 8.0309593 - ÚOCHB 2009 RIV GB eng J - Journal Article
Nachtigallová, Dana - Vrbka, Luboš - Bludský, Ota - Nachtigall, Petr
Interaction of acetonitrile with Na-zeolites: adsorption modes and vibrational dynamics in the zeolite channels and cavities.
[Interkce acetonitrilu s Na-zeolity: typy adsorpčních komplexů a vibrační dynamika v kanálech a kavitách zeolitů.]
Physical Chemistry Chemical Physics. Roč. 10, č. 28 (2008), s. 4189-4198. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550613
Institutional research plan: CEZ:AV0Z40550506
Keywords : zeolite * DFT * vibrational dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.064, year: 2008
Permanent Link: http://hdl.handle.net/11104/0161678 - 9.0306382 - ÚOCHB 2008 RIV US eng J - Journal Article
Rubeš, Miroslav - Soldán, P. - Nachtigall, Petr - Bludský, Ota
A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems.
[DFT/CCSD(T) korekční schéma pro popis slabě vázaných systémů.]
The Open Chemical Physics Journal. Roč. 1, č. 1 (2008), s. 1-11. ISSN 1874-4125
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550613; GA ČR GA203/06/0420
Institutional research plan: CEZ:AV0Z40550506
Keywords : dispersion * DFT * molecular clusters
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0159423 - 10.0047109 - ÚOCHB 2007 RIV GB eng J - Journal Article
Bulánek, R. - Drobná, H. - Nachtigall, Petr - Rubeš, Miroslav - Bludský, Ota
On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study.
[Experimentální a teoretické studium polykarbonylových komplexů v Cu-zeolitech.]
Physical Chemistry Chemical Physics. Roč. 8, č. 47 (2006), s. 5535-5542. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT(CZ) LC512; GA AV ČR(CZ) IAA400550613; GA ČR(CZ) GA203/06/0324
Institutional research plan: CEZ:AV0Z40550506
Keywords : vibrational dynamics * IR spectroscopy * periodic DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.892, year: 2006
Permanent Link: http://hdl.handle.net/11104/0138113