Search results
- 1.0380016 - ÚOCHB 2013 RIV US eng J - Journal Article
Kraus, M. - Pitoňák, Michal - Hobza, Pavel - Urban, M. - Neogrady, P.
Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations.
International Journal of Quantum Chemistry. Roč. 112, č. 4 (2012), s. 948-959. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA MŠMT LC512
Grant - others:Slovak Research and Development Agency(SK) APVV-20-018405; Slovak Grant Agency VEGA(SK) 1/0428/09; Slovak Grant Agency VEGA(SK) 1/0520/10
Institutional research plan: CEZ:AV0Z40550506
Keywords : OVOS * FNO * nocovalent interactions * hydrogen bonding * ctacking
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.306, year: 2012
Permanent Link: http://hdl.handle.net/11104/0210846 - 2.0360712 - ÚOCHB 2012 RIV CZ eng J - Journal Article
Pitoňák, Michal - Aquilante, F. - Hobza, Pavel - Neogrady, P. - Noga, J. - Urban, M.
Parallelized implementation of the CCSD(T) method in molcas using optimized virtual orbitals space and Cholesky decomposed two-electron integrals.
Collection of Czechoslovak Chemical Communications. Roč. 76, č. 6 (2011), s. 713-742. ISSN 0010-0765
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : cholesky decomposition * parallelization * noncovalent interaction
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.283, year: 2011
Permanent Link: http://hdl.handle.net/11104/0198198 - 3.0353862 - ÚOCHB 2011 RIV US eng J - Journal Article
Aquilante, F. - De Vico, L. - Ferré, N. - Ghigo, G. - Malmqvist, P. A. - Neogrady, P. - Pedersen, T. B. - Pitoňák, Michal - Reiher, M. - Roos, B. O. - Serrano-Andrés, L. - Urban, M. - Veryazov, V. - Lindh, R.
Software News and Update MOLCAS 7: The Next Generation.
Journal of Computational Chemistry. Roč. 31, č. 1 (2010), s. 224-247. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : MOLCAS * Cholesky decomposition * coupled cluster
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.050, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192990 - 4.0332661 - ÚOCHB 2010 RIV NL eng J - Journal Article
Dědíková, P. - Demovič, L. - Pitoňák, Michal - Neogrady, P. - Urban, M.
CCSD(T) calculations of the electron affinity of the uracil molecule.
Chemical Physics Letters. Roč. 481, 1/3 (2009), s. 107-111. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA MŠMT LC512
Grant - others:SRDA(SK) APVV-20-018405; SRDA(SK) LPP-0110-07; VEGA(SK) G-09-126-00
Institutional research plan: CEZ:AV0Z40550506
Keywords : optimized virtual orbitals * coupled-cluster theory * hartree-fock reference
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.291, year: 2009
Permanent Link: http://hdl.handle.net/11104/0005550 - 5.0323275 - ÚFCH JH 2009 RIV CZ cze J - Journal Article
Čársky, Petr - Urban, M.
Ab initio výpočty v chemii po 28 letech.
[Ab Initio Calculations in Chemistry after 28 Years.]
Chemické listy. Roč. 102, č. 10 (2008), s. 865-872. ISSN 0009-2770. E-ISSN 1213-7103
Institutional research plan: CEZ:AV0Z40400503
Keywords : quantum chemistry * ab-initio calculation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.593, year: 2008
Permanent Link: http://hdl.handle.net/11104/0171281 - 6.0315801 - ÚOCHB 2009 RIV US eng J - Journal Article
Dědíková, P. - Pitoňák, Michal - Neogrady, P. - Černušák, I. - Urban, M.
Toward more efficient CCSD(T) calculations of intermolecular interactions in model Hydrogen-bonded and stacked dimers.
[Efektivnější CCSD(T) výpočty interakčních energií modelových komplexů s vodíkovými vazbami a patrovými interakcemi.]
Journal of Physical Chemistry A. Roč. 112, č. 30 (2008), s. 7115-7123. ISSN 1089-5639. E-ISSN 1520-5215
Grant - others:SRDA(SK) APVV-20-018405; VEGA(SK) 1/3560/06
Institutional research plan: CEZ:AV0Z40550506
Keywords : CCSD(T) * hydrogen bonding * stacking
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.871, year: 2008
Permanent Link: http://hdl.handle.net/11104/0004893 - 7.0315727 - ÚOCHB 2009 RIV US eng J - Journal Article
Pitoňák, Michal - Neogrady, P. - Řezáč, Jan - Jurečka, Petr - Urban, M. - Hobza, Pavel
Benzene dimer: High-level wave function and density functional theory calculations.
[Benzén dimér: vysoce přesné výpočty založené na teoriích s vlnovou funkcí a maticí hustoty.]
Journal of Chemical Theory and Computation. Roč. 4, č. 11 (2008), s. 1829-1834. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Grant - others:SRDA(SK) APVV-20-018405
Institutional research plan: CEZ:AV0Z40550506
Keywords : benzene dimer * wave function calculations * density functional theory calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.274, year: 2008
Permanent Link: http://hdl.handle.net/11104/0165843 - 8.0180073 - UFCH-W 960211 RIV GB eng J - Journal Article
Burda, Jaroslav - Zahradník, Rudolf - Hobza, Pavel - Urban, M.
Dimers of Rare Gas Atoms: CCSD(T), CCSDT and FCI Calculations on the (He)2 Dimer, CCSD(T) and CCSDT Calculations on the (Ne)2 Dimer, and CCSD(T) All-Electron and Pseudopotential Calculations on the Dimers from (Ne)2 Through (Xe)2.
Molecular Physics. Roč. 89, č. 2 (1996), s. 425-432. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA AV ČR IAA4040506
Impact factor: 1.581, year: 1996
Permanent Link: http://hdl.handle.net/11104/0076786