Výsledky vyhľadávania
Názov CCSD(T) calculations of stabilities and properties of confined systems Aut.údaje Filip Holka ... [et al.] Autor Holka Filip (20%)
Spoluautori Urban Miroslav (20%)
Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Neogrády Pavel (20%)
Paldus Josef (20%)
Zdroj.dok. International Conference of Computational Methods in Sciences and Engineering ICCMSE 2010 : proceedings of the international conference of computational methods in sciences and engineering. Vol. 1642 (2015), pp. 35-44. - Melville : American Institute of Physics, 2015 ; ICCMSE 2010 International Conference of Computational Methods in Sciences and Engineering Kľúč.slová CCSD(T) CCSD(T) metóda CCSD(T) method elektrónová afinita electron affinities Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 URL http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.4906628 Kategória publikačnej činnosti AFC Číslo archívnej kópie 33268 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ 
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Názov Weakly interacting molecular clusters of CO with H2O, SO2, and NO+ Aut.údaje Šimon Budzák ... [et al.] Autor Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Spoluautori Carbonniere Philippe (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Černušák Ivan (25%)
Zdroj.dok. Molecular Physics. Vol. 112, no. 24 (2014), pp. 3225-3236. - Abingdon : Taylor & Francis Group, 2014 Kľúč.slová slabé interakcie oxid uhoľnatý CCSD(T) termochémia weak interactions carbon monoxide thermochemistry Jazyk dok. angličtina Krajina Veľká Británia Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 31401 Kategória ohlasu KIM, Hahn - VAN DUNG DOAN - CHO, Woo Jong - VALERO, Rosendo - TEHRANI, Zahra Aliakbar - MADRIDEJOS, Jenica Marie L. - KIM, Kwang S. Intriguing electrostatic potential of CO : negative Bond-ends and positive Bond-cylindrical-surface. In Scientific reports. ISSN 2045-2322, 2015, vol. 5, art. no. 16307, pp. 1-9.
LOVAS, F. J. - SPRAGUE, M. K. Microwave rotational spectral study of SO2-CO. In Journal of molecular spectroscopy. ISSN 0022-2852, 2015, vol. 316, pp. 49-53.
RYAZANTSEV, Sergey V. - DUARTE, Luis - FELDMAN, Vladimir I. - KHRIACHTCHEV, Leonid. VUV photochemistry of the H2O center dot center dot center dot CO complex in noble-gas matrices : formation of the OH center dot center dot center dot CO complex and the HOCO radical. In Physical chemistry chemical physics. ISSN 1463-9076, 2017, vol. 19, no. 1, pp. 356-365.
KALUGINA, Y. N. - FAURE, A. - VAN DER AVOIRD, A. - WALKER, K. - LIQUE, F. Interaction of H2O with CO : potential energy surface, bound states and scattering calculations. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 8, pp. 5469-5477.
BARCLAY, A. J. - VAN DER AVOIRD, A. - MCKELLAR, A. R. W. - MOAZZEN-AHMADI, N. The water-carbon monoxide dimer : new infrared spectra, ab initio rovibrational energy level calculations, and an interesting intermolecular mode. In Physical chemistry chemical physics. ISSN 1463-9076, 2019, vol. 21, no. 27, pp. 14911-14922.
LIU, Yang - LI, Jun. An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO. In Physical chemistry chemical physics. ISSN 1463-9076, 2019, vol. 21, no. 43, pp. 24101-24111.
OREK, Cahit - UMINSKI, Marcin - KLOS, Jacek - LIQUE, Francois - ZUCHOWSKI, Piotr S. - BULUT, Niyazi. NO+ + H-2: potential energy surface and bound state calculations. In Chemical physics letters. ISSN 0009-2614, 2021, vol. 771, art. no. 138511, pp. 1-9.
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Názov CCSD(T) expectation value calculations of first-order properties Aut.údaje Miroslav Medveď, Miroslav Urban, Jozef Noga Preklad názvu podnázvu : CCSD(T) - Výpočty vlastností 1. Poriadku Autor Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Spoluautori Urban Miroslav
Noga Jozef
Zdroj.dok. Theoretical Chemistry Accounts. Vol. 98, no. 2-3 (1997), pp. 75-84. - Heidelberg : Springer Verlag, 1997 Kľúč.slová chémia - chemistry CCSD(T) výpočty vlastnosti 1.poriadku Jazyk dok. angličtina Krajina Nemecko Systematika 54 Kategória publikačnej činnosti ADC Kategória ohlasu RAVICHANDRAN, Lalitha - BHATTACHARYA, Debarati - VAVAL, Nayana - PAL, Sourav. Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals. In Journal of chemical sciences. ISSN 0974-3626, 2012, vol. 124, no. 1, pp. 223-232.
KORONA, Tatiana. The effect of local approximations on first-order properties from expectation-value coupled cluster theory. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 129, no. 1, pp. 15-30.
RAVICHANDRAN, Lalitha - VAVAL, Nayana - PAL, Sourav. Effect of triples to dipole moments in fock-space multireference coupled cluster method. In Journal of chemical theory and computation. ISSN 1549-9618, 2011, vol. 7, no. 4, pp. 876-883.
LODI, Lorenzo - TENNYSON, Jonathan. Theoretical methods for small-molecule ro-vibrational spectroscopy. In Journal of physics B : atomic molecular and optical physics. ISSN 0953-4075, 2010, vol. 43, no. 13, article no. 133001.
LODI, Lorenzo - TOLCHENOV, Roman N. - TENNYSON, Jonathan et al. A new ab initio ground-state dipole moment surface for the water molecule. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 4, article no. 044304.
KORONA, Tatiana - JEZIORSKI, Bogumil. One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory. In Journal of chemical physics. ISSN 0021-9606, 2006, vol. 125, no. 18, article no. 184109.
TZELI, D. - MAVRIDIS, A. The dipole moments of the excited states of FeC. In Journal of chemical physics. ISSN 0021-9606, 2005, vol. 122, no. 5, article no. 056101.
WLADYSLAWSKI, M. - NOOIJEN, M. Analytical energy gradients for excited-state coupled-cluster methods : automated algebraic derivation of first derivatives for equation-of-motion coupled-cluster and similarity transformed equation-of-motion coupled-cluster theories. In Advances in quantum chemistry, vol. 49. San Diego : Elsevier academic press, 2005. ISBN 0-12-034849-7, pp. 1-101.
STEIMLE, T.C. - CHEN, J.H. - GENGLER, J. The permanent electric dipole moments of calcium monohydride, CaH. In Journal of chemical physics. ISSN 0021-9606, 2004, vol. 121, no. 2, pp. 829-834.
KORONA, T. - PFLUGER, K. - WERNER, H.J. The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities. In Physical chemistry chemical physics. ISSN 1463-9076, 2004, vol. 6, no. 9, pp. 2059-2065.
STUBER, J.L. - PALDUS, J. Coupled cluster approach to electron densities. In Journal of molecular structure-theochem. ISSN 0166-1280, 2002, vol. 591, pp. 219-230.
HESSELMANN, A. - JANSEN, G. Molecular properties from coupled-cluster Brueckner orbitals. In Chemical physics letters. ISSN 0009-2614, 1999, vol. 315, no. 3-4, pp. 248-256.
GUTSEV, G.L. - JENA, P. - BARTLETT, R.J. Search for "quadrupole-bound" anions. I. In Journal of chemical physics. ISSN 0021-9606, 1999, vol. 111, no. 2, pp. 504-511.
SCHAUTZ, F. - FLAD, H.J. Quantum Monte Carlo study of the dipole moment of CO. In Journal of chemical physics. ISSN 0021-9606, 1999, vol. 110, no. 24, pp. 11700-11707.
GUTSEV, G.L. - JENA, P. - BARTLETT, R.J. Structure and stability of the AlX and AlX- species. In Journal of chemical physics. ISSN 0021-9606, 1999, vol. 110, no. 6, pp. 2928-2935.
PALDUS, J. - LI, X.Z. Critical assessment of coupled cluster method in quantum chemistry. In Advances in chemical physics, vol. 110. New York : John Wiley, 1999. ISBN 0-471-33180-5, pp. 1-175.
GUTSEV, G.L. - JENA, P. - BARTLETT, R.J. Electric quadrupole moments and electron affinities of atoms from H to Cl : a coupled-cluster study. In Chemical physics letters. ISSN 0009-2614, 1998, vol. 291, no. 5-6, pp. 547-552.
GUPTA, Jitendra - VAVAL, Nayana - PAL, Sourav. A lagrange multiplier approach for excited state properties through intermediate Hamiltonian formulation of Fock space multireference coupled-cluster theory. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 7, article no. 074108.
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