Search results
- 1.0435219 - ÚOCHB 2015 RIV DE eng J - Journal Article
Přenosil, Ondřej - Pitoňák, Michal - Sedlák, Robert - Kabeláč, Martin - Hobza, Pavel
H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and Molecular Mechanics Study.
Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry & Chemical Physics. Roč. 225, č. 5 (2011), s. 553-574. ISSN 0942-9352
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : non-covalent interaction * hydrogen bond * amyloids * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.568, year: 2011
Permanent Link: http://hdl.handle.net/11104/0239127 - 2.0380016 - 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 - 3.0360712 - 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 - 4.0353862 - 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 - 5.0353286 - ÚOCHB 2011 RIV US eng J - Journal Article
Riley, K. E. - Pitoňák, Michal - Jurečka, P. - Hobza, Pavel
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories.
Chemical Reviews. Roč. 110, č. 9 (2010), s. 5023-5063. ISSN 0009-2665. E-ISSN 1520-6890
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : non covalent interactions * wave function theories * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 33.033, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192574 - 6.0352290 - ÚOCHB 2011 RIV GB eng J - Journal Article
Pitoňák, Michal - Řezáč, Jan - Hobza, P.
Spin-component csaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions.
Physical Chemistry Chemical Physics. Roč. 12, č. 33 (2010), s. 9611-9614. ISSN 1463-9076. E-ISSN 1463-9084
Grant - others:VEGA(SK) 1/0428/09; VEGA(SK) 1/0520/10; Korea Science(KR) R32-2008-000-10180-0
Institutional research plan: CEZ:AV0Z40550506
Keywords : correlation energy * spin component scaling * coupled clusters
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0191826 - 7.0352250 - ÚOCHB 2011 RIV US eng J - Journal Article
Gráfová, L. - Pitoňák, Michal - Řezáč, Jan - Hobza, Pavel
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set.
Journal of Chemical Theory and Computation. Roč. 6, č. 8 (2010), s. 2365-2376. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : correlation energy * benchmark data * method testing
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0191800 - 8.0346399 - ÚOCHB 2011 RIV US eng J - Journal Article
Korth, Martin - Pitoňák, Michal - Řezáč, Jan - Hobza, Pavel
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods.
Journal of Chemical Theory and Computation. Roč. 6, č. 1 (2010), s. 344-352. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Grant - others:SRDA(SK) APVV-20-018405; VEGA(SK) 1/0428/09
Institutional research plan: CEZ:AV0Z40550506
Keywords : semiempirical quantum chemical methods * H-bonding correction
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0187440 - 9.0342591 - ÚOCHB 2011 RIV GB eng J - Journal Article
Pitoňák, Michal - Neogrady, P. - Hobza, Pavel
Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study.
Physical Chemistry Chemical Physics. Roč. 12, č. 6 (2010), s. 1369-1378. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512
Grant - others:VEGA(SK) 1/0428/09
Institutional research plan: CEZ:AV0Z40550506
Keywords : DNA * dispersion energy * nonadditivity * CCSD(T)
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0185288 - 10.0342587 - ÚOCHB 2011 RIV US eng J - Journal Article
Pitoňák, Michal - Hesselmann, A.
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory.
Journal of Chemical Theory and Computation. Roč. 6, č. 1 (2010), s. 168-178. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Grant - others:VEGA(SK) 1/0428/09
Institutional research plan: CEZ:AV0Z40550506
Keywords : dispersion energy * TDDFT * noncovalent interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0185285