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Title CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (25%) UMBFP05 - Katedra informatiky
Co-authors Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Source document Molecular Physics. Vol. 110, no. 18 (2012), pp. 2219-2237. - Abingdon : Taylor & Francis Group, 2012 Keywords acetón dipólový moment excitované stavy acetone dipole moment excited states Headings Geogr. 3 53 Language English Country United States of America systematics 53 Public work category ADC No. of Archival Copy 33757 Repercussion category PREZHDO, O.V. - ZUBKOVA, V.V. - OLAN, K. - PREZHDO, V.V. A simple model for prediction of dipole moments of isolated molecules. In Journal of molecular structure. ISSN 0022-2860, 2013, vol. 1053, pp. 141-149.
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BUDZÁK, Šimon - MEDVEĎ, Miroslav - MENNUCCI, Benedetta - JACQUEMIN, Denis. Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 30, pp. 5652-5656.
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RENGE, Indrek. Solvent induced transformations of n-pi* absorption in formaldehyde, acetaldehyde, and acetone. In Journal of physical chemistry A. ISSN 1089-5639, 2015, vol. 119, no. 32, pp. 8599-8610.
SUVITHA, Ambigapathy - VENKATARAMANAN, Natarajan Sathiyamoorthy. DFT calculations on polarizabilities and hyperpolarizabilities for the neutral and anionic yttrium oxide clusters. In Journal of theoretical & computational chemistry. ISSN 0219-6336, 2015, vol. 14, no. 7, art. no. 1550049.
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BUDZAK, Simon - LAURENT, Adele D. - LAURENCE, Christian - MEDVED, Miroslav - JACQUEMIN, Denis. Solvatochromic shifts in UV-Vis absorption spectra : the challenging case of 4-Nitropyridine N-Oxide. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 4, pp. 1919-1929.
HALDAR, Tapas - BAGCHI, Sayan. Electrostatic interactions are key to C=O n-pi* shifts : an experimental proof. In Journal of physical chemistry letters. ISSN 1948-7185, 2016, vol. 7, no. 12, pp. 2270-2275.
NANDA, Kaushik D. - KRYLOV, Anna I. Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: theory, implementation, and benchmarks. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 20.
HEID, Esther - SZABADI, Andras - SCHROEDER, Christian. Quantum mechanical determination of atomic polarizabilities of ionic liquids. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 16, pp. 10992-10996.
LOOS, Pierre-Francois - LIPPARINI, Filippo - BOGGIO-PASQUA, Martial - SCEMAMA, Anthony - JACQUEMIN, Denis. A mountaineering strategy to excited states : highly accurate energies and benchmarks for medium sized molecules. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 3, pp. 1711-1741.
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SHARIPOV, Alexander S. - PELEVKIN, Alexey - LOUKHOVITSKI, Boris. A simple semiempirical model for the static polarizability of electronically excited atoms and molecules. In Chinese physics B. ISSN 1674-1056, 2023, vol. 32, no. 4, pp. 1-12.
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Title Theoretical study on properties of the valence excited states of acetone Author info Lukáš F. Pašteka ... [et al.] Author Pašteka Lukáš Felix (25%)
Co-authors Melicherčík Miroslav 1984- (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Source document Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists - WATOC 2011. P. [1]. - Paris : WATOC - World Association of Theoretical and Computational Chemists, 2011 ; Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists - WATOC 2011 Keywords acetón excitované stavy dipólový moment acetone excited states Language English Country Italy systematics 54 Public work category BFA No. of Archival Copy 29772 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ article
Title Theoretical study on properties of the valence excited states of acetone Author info Lukáš F. Pašteka, Miroslav Melicherčík, Miroslav Urban Author Pašteka Lukáš Felix (34%)
Co-authors Melicherčík Miroslav 1984- (33%)
Urban Miroslav (33%)
Source document JCS Symposium on Theoretical Chemistry 2011 : conference book : May 18 - 20, Liblice, Czech republic. P. [1]. - Liblice : UOCHB AV ČR, 2011 ; JCS Symposium on Theoretical Chemistry 2011 conference Keywords acetón dipólový moment excitované stavy excited states acetone dipole moment Language English Country Czech Republic systematics 544 Public work category BFA No. of Archival Copy 29867 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ article
Title Theoretical study on properties of the valence excited states of acetone Author info L. F. Pašteka, M. Melicherčík, M. Urban Author Pašteka Lukáš Felix (34%)
Co-authors Melicherčík Miroslav 1984- (33%)
Urban Miroslav (33%)
Source document CESTC 2011 : 10th Central European symposium on theoretical chemistry, September 25 - 28, 2011 : book of abstracts. P. 93. - Toruń, 2011 Keywords acetón excitované stavy acetone excited states Language English Country Czech Republic systematics 54 Public work category AFG No. of Archival Copy 29868 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ article