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Demel Ondřej

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Records found: 7

0488456 - ÚFCH JH 2019 RIV US eng J - Journal Article
Brabec, Jiří - Lang, Jakub - Saitow, M. - Pittner, Jiří - Neese, F. - Demel, Ondřej
Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method.
Journal of Chemical Theory and Computation. Roč. 14, č. 3 (2018), s. 1370-1382. ISSN 1549-9618
R&D Projects: GA ČR GJ15-00058Y
Ga MŠk(CZ) LM2015070
Institutional Support: RVO:61388955
Keywords: MULTIREFERENCE PERTURBATION-THEORY * SINGLE-REFERENCE FORMALISM * ELECTRON CORRELATION METHODS
Subject RIV: CF - Physical & Theoretical Chemistry
Obor OECD: Physical chemistry
Impact factor: 5.313, year: 2018
Demel, Ondřej
Permanent link: http://hdl.handle.net/11104/0283040

0438719 - ÚACH 2015 RIV US eng J - Journal Article
Demel, Jan - Hynek, Jan - Kovář, P. - Day, Y. - Taviot-Guého, Ch. - Demel, Ondřej - Pospíšil, M. - Lang, Kamil
Insight into the structure of layered zinc hydroxide salts intercalated with dodecyl sulfate anions.
Journal of Physical Chemistry C. Roč. 118, č. 46 (2014), s. 27131-27141. ISSN 1932-7447
R&D Projects: GA ČR GA13-05114S
Institutional Support: RVO:61388980 ; RVO:61388955
Keywords: Distribution functions * Molecular dynamics * Salts * X ray diffraction * Zinc
Subject RIV: CA - Inorganic Chemistry; CF - Physical & Theoretical Chemistry
Impact factor: 4.772, year: 2014
Permanent link: http://hdl.handle.net/11104/0242103

0445764 - ÚFCH JH 2016 RIV US eng J - Journal Article
Demel, Ondřej - Pittner, Jiří - Neese, F.
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method.
Journal of Chemical Theory and Computation. Roč. 11, č. 7 (2015), s. 3104-3114. ISSN 1549-9618
R&D Projects: GA ČR GAP208/11/2222; GA ČR(CZ) GJ15-00058Y
Institutional Support: RVO:61388955
Keywords: ELECTRON CORRELATION METHODS * BRILLOUIN-WIGNER * CONFIGURATION-INTERACTION
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 5.301, year: 2015
Permanent link: http://hdl.handle.net/11104/0247818

0451459 - ÚFCH JH 2017 RIV US eng J - Journal Article
Huntington, L. M. - Demel, Ondřej - Nooijen, M.
Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory.
Journal of Chemical Theory and Computation. Roč. 12, č. 1 (2016), s. 114-132. ISSN 1549-9618
R&D Projects: GA ČR GJ15-00058Y
Institutional Support: RVO:61388955
Keywords: MR-EOM * Benchmark applications * variations
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 5.245, year: 2016
Permanent link: http://hdl.handle.net/11104/0252632

0484086 - ÚFCH JH 2018 RIV GB eng J - Journal Article
Lang, Jakub - Švaňa, Matěj - Demel, Ondřej - Brabec, Jiří - Kedžuch, S. - Noga, J. - Kowalski, K. - Pittner, Jiří
A MRCC study of the isomerisation of cyclopropane.
Molecular Physics. Roč. 115, č. 21-22 (2017), s. 2743-2754. ISSN 0026-8976
R&D Projects: GA ČR GJ15-00058Y; GA ČR GA16-12052S
Ga MŠk(CZ) LM2015070
Institutional Support: RVO:61388955
Keywords: Coupled cluster * LPNO, trimethylene * universal state selective * multireference
Subject RIV: CF - Physical & Theoretical Chemistry
Obor OECD: Physical chemistry
Impact factor: 1.704, year: 2017
Permanent link: http://hdl.handle.net/11104/0279280

0443666 - ÚFCH JH 2016 RIV US eng J - Journal Article
Liu, Z. - Demel, Ondřej - Nooijen, M.
Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co.
Journal of Molecular Spectroscopy. Roč. 311, SI (2015), s. 54-63. ISSN 0022-2852
Institutional Support: RVO:61388955
Keywords: multireference * coupled cluster * electronic excited states
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 1.593, year: 2015
Permanent link: http://hdl.handle.net/11104/0246349

0428099 - ÚFCH JH 2015 RIV US eng J - Journal Article
Nooijen, M. - Demel, Ondřej - Datta, D. - Kong, L. - Shamasundar, K. R. - Lotrich, V. - Huntington, L. M. - Neese, F.
Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure.
Journal of Chemical Physics. Roč. 140, č. 8 (2014), 081102. ISSN 0021-9606
R&D Projects: GA ČR GPP208/10/P041; GA ČR GAP208/11/2222
Institutional Support: RVO:61388955
Keywords: Electronic states * Electronic structure * Equations of motion
Subject RIV: CF - Physical & Theoretical Chemistry
Impact factor: 2.952, year: 2014
Permanent link: http://hdl.handle.net/11104/0233525