Search results
- 1.0475065 - ÚACH 2018 RIV GB eng J - Journal Article
Medved, M. - Demissie, T.B. - McKee, M.L. - Hnyk, Drahomír
The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14.
Physical Chemistry Chemical Physics. Roč. 19, č. 19 (2017), s. 12229-12236. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA16-01618S
Institutional support: RVO:61388980
Keywords : nonlinear-optical properties * coupled-cluster theory * open-shell systems * 3-dimensional aromaticity * polyhedral boranes
OECD category: Inorganic and nuclear chemistry
Impact factor: 3.906, year: 2017
Permanent Link: http://hdl.handle.net/11104/0271948File Download Size Commentary Version Access The behavior.pdf 0 2.6 MB Author’s postprint open-access - 2.0460451 - ÚOCHB 2017 RIV US eng J - Journal Article
Řezáč, Jan - Hobza, Pavel
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications.
Chemical Reviews. Roč. 116, č. 9 (2016), s. 5038-5071. ISSN 0009-2665. E-ISSN 1520-6890
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : density functional theory * coupled cluster theory * intermolecular interaction energies
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 47.928, year: 2016
Permanent Link: http://hdl.handle.net/11104/0260530 - 3.0446612 - ÚOCHB 2016 RIV GB eng J - Journal Article
Řezáč, Jan - Dubecký, M. - Jurečka, P. - Hobza, Pavel
Extensions and applications of the A24 data set of accurate interaction energies.
Physical Chemistry Chemical Physics. Roč. 17, č. 29 (2015), s. 19268-19277. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GBP208/12/G016
Grant - others:GA MŠk(CZ) ED2.1.00/03.0058; GA MŠk(CZ) LO1305
Program: ED
Institutional support: RVO:61388963
Keywords : quantum Monte Carlo * frozen natural orbitals * coupled cluster theory * noncovalent interaction energies
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.449, year: 2015
Permanent Link: http://hdl.handle.net/11104/0248635 - 4.0432255 - ÚOCHB 2015 RIV GB eng J - Journal Article
Demovičová, L. - Hobza, Pavel - Řezáč, Jan
Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes.
Physical Chemistry Chemical Physics. Roč. 16, č. 36 (2014), s. 19115-19121. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058
Institutional support: RVO:61388963
Keywords : coupled-cluster theory * electron correlation * CCSD(T)
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.493, year: 2014
Permanent Link: http://hdl.handle.net/11104/0236722 - 5.0392217 - ÚOCHB 2014 RIV US eng J - Journal Article
Řezáč, Jan - Šimová, Lucia - Hobza, Pavel
CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods.
Journal of Chemical Theory and Computation. Roč. 9, č. 1 (2013), s. 364-369. ISSN 1549-9618. E-ISSN 1549-9626
Grant - others:European Social Foundation(XE) CZ1.05/2.1.00/03/0058
Institutional support: RVO:61388963
Keywords : potential-energy curve * coupled-cluster theory * electron-correlation * thermophysical properties
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.310, year: 2013
Permanent Link: http://hdl.handle.net/11104/0221148 - 6.0372248 - ÚFCH JH 2012 RIV NL eng J - Journal Article
Brabec, Jiří - Krishnamoorthy, S. - van Dam, H. J. J. - Kowalski, K. - Pittner, Jiří
Massively parallel implementation of the multireference Brillouin-Wigner CCSD method.
Chemical Physics Letters. Roč. 514, 4-6 (2011), s. 347-351. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR GAP208/11/2222
Institutional research plan: CEZ:AV0Z40400503
Keywords : coupled-cluster theory * singlet-triplet separation * general-model-space
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.337, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006842 - 7.0332661 - 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 - 8.0326231 - ÚFCH JH 2010 RIV GB eng J - Journal Article
Pittner, Jiří - Piecuch, P.
Method of moments for the continuous transition between the Brillouin-Wigner-type and Rayleigh-Schroumldinger-type multireference coupled cluster theories.
[Metoda momentu pro spojity prechod mezi MRCC metodami Brillouin-Wignerova a Rayleigh-Schroedingerova typu.]
Molecular Physics. Roč. 107, 8-12 (2009), s. 1209-1221. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA ČR GA203/07/0070; GA AV ČR 1ET400400413; GA AV ČR KSK4040110
Institutional research plan: CEZ:AV0Z40400503
Keywords : multireference coupled cluster theory * method of moments of coupled cluster equations * state-universal multireference coupled cluster approach
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.634, year: 2009
Permanent Link: http://hdl.handle.net/11104/0173395 - 9.0044320 - ÚFCH JH 2007 RIV GB eng J - Journal Article
Papp, P. - Mach, P. - Pittner, Jiří - Hubač, I. - Wilson, S.
Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH.
[Mnohačásticová Brillouin-Wignerova poruchová teorie druhého řádu v multireferenční formulaci: její aplikace při trhání vazeb v diatomických hydridech BH a FH.]
Molecular Physics. Roč. 104, 13-14 (2006), s. 2367-2386. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA ČR GA203/04/0425; GA AV ČR IAA4040401; GA AV ČR KSK4040110
Grant - others:-(SK) APVT-20-007504; VEGA(SK) 1/3040/06
Institutional research plan: CEZ:AV0Z40400503
Keywords : full configuration-integration * coupled-cluster theory * potential-energy curves * double-zeta basis
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.690, year: 2006
Permanent Link: http://hdl.handle.net/11104/0137128