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Title CCSD(T) calculations of stabilities and properties of confined systems Author info Filip Holka ... [et al.] Author Holka Filip (20%)
Co-authors Urban Miroslav (20%)
Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Neogrády Pavel (20%)
Paldus Josef (20%)
Source document 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 Keywords CCSD(T) CCSD(T) metóda CCSD(T) method elektrónová afinita electron affinities Language English Country United States of America systematics 54 URL http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.4906628 Public work category AFC No. of Archival Copy 33268 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ 
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Title NLO responses of small polymethineimine oligomers: A CCSD(T) study Par.title NLO odozvy malých polymetylénimínových oligomérov: CCSD(T) štúdia Author info Miroslav Medveď ... [et al.] Co-authors Medveď Miroslav 1971- (30%%) UMBFP08 - Katedra chémie
Another authors Noga Jozef (Author) (30%%)
Jacquemin Denis (Author) (20%%)
Assfeld Xavier (Author) (10%%)
Perpéte Eric A. (Author) (10%%)
Source document Journal of Molecular Structure : THEOCHEM. Vol. 821, no. 1-3 (2007), pp. 160-165. - Amsterdam : Elsevier B.V., 2007 Keywords NLO vlastnosti - NLO properties polymetylénimín hyperpolarizovateľnosť CCSD(T) metóda NLO properties hyperpolarizability polymethineimine Language English Country Netherlands systematics 54 Public work category ADC No. of Archival Copy 6791 Repercussion category KRAWCZYK, Przemyslaw. DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines. In Journal of molecular modeling. ISSN 1610-2940, 2010, vol. 16, no. 4, pp. 659-668.
HERNANDEZ-PAREDES, J. - GLOSSMAN-MITNIK, Daniel - DUARTE-MOLLER, A. - FLORES-HOLGUIN, N. Theoretical calculations of molecular dipole moment, polarizability, and first hyperpolarizability of glycine-sodium nitrate. In Journal of molecular structure-Theochem. ISSN 0166-1280, 2009, vol. 905, no. 1-3, pp. 76-80.
AMALANATHAN, M. - XAVIER, T.S. - JOE, I. Hubert - RASTOGI, V.K. Normal coordinate analysis and nonlinear optical response of cross-conjugated system 4,4-dimethyl benzophenone. In Spectrochimica acta part A : molecular and biomolecular spectroscopy. ISSN 1386-1425, 2013, vol. 116, pp. 574-583.
BULIK, Ireneusz W. - ZALESNY, Robert - BARTKOWIAK, Wojciech et al. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 20, pp. 1775-1784.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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Title Benchmark calculations of some molecular properties of O2, CN and other selected small radicals using the ROHF-CCSD(T) method Par.title Porovnávacie výpočty niektorých molekulových vlastností O2, CN a niekoľkých ďalších malých radikálov použitím ROHF-CCSD(T) metódy Author info Pavel Neogrády, Miroslav Medveď, Ivan Černušák, Miroslav Urban Co-authors Neogrády Pavel (25%%)
Another authors Medveď Miroslav 1971- (25%%) UMBFP08 - Katedra chémie
Černušák Ivan (Author) (25%%)
Urban Miroslav (Author) (25%%)
Source document Molecular Physics. Vol. 100, no. 5 (2002), pp. 541-560. - Abingdon : Taylor & Francis Group, 2002 Keywords radikály CCSD(T) metóda elektrónová afinita polarizovateľnosť radicals CCSD(T) method electron affinities polarizability Language English systematics 54 Public work category ADC No. of Archival Copy 7012 Repercussion category JIANG, Wanyi - DEYONKER, Nathan J. - WILSON, Angela K. Multireference character for 3d transition-metal-containing molecules. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 2, pp. 460-468.
BALABIN, Roman M. On the relation between basis set convergence and electron correlation : a critical test for modern ab initio quantum chemistry on a "mindless" data set. In Structural chemistry. ISSN 1040-0400, 2011, vol. 22, no. 5, pp. 1047-1051.
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.
RADON, Mariusz - BROCLAWIK, Ewa - PIERLOOT, Kristine. DFT and Ab initio study of iron-oxo porphyrins : may they have a low-lying iron(V)-oxo electromer? In Journal of chemical and computation. ISSN 1549-9618, 2011, vol. 7, no. 4, pp. 898-908.
DRAINE, B.T. Physics of the interstellar and intergalactic medium. In Physics of interstellar and intergalactic medium. Princeton : Princeton University Press, 2011. ISBN 978-0-691-12213-7, pp. 1-540.
McCARROLL, Ronald. Influence of internal rotation on exothermic reactions between neutral molecules at low temperatures. In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 52, pp. 14845-14850.
LORIOT, V. - HERTZ, E. - FAUCHER, O. - LAVOREL, B. Measurement of high order Kerr refractive index of major air components. In Optics express. ISSN 1094-4087, 2009, vol. 17, no. 16, pp. 13429-13434.
HAMMOND, Jeff R. - DE JONG, Wibe A. - KOWALSKI, Karol. Coupled-cluster dynamic polarizabilities including triple excitations. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 22, article no. 224102.
JANA, Debasis - DATTA, Dipayan - MUKHERJEE, Debashis. A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals. In Chemical physics. ISSN 0301-0104, 2006, vol. 329, no. 1-3, pp. 290-306.
SHUĽGA, Yu. M. - MARTYNENKO, V.M. - SHESTAKOV, A.F. et al. Doping of fullerite with molecular oxygen at low temperature and pressure. In Russian chemical bulletin. ISSN 1066-5285, 2006, vol. 55, no. 4, pp. 687-696.
BIELSA, F. - BATTESTI, R. - ROBILLIARD, C. et al. Kerr effect of molecular oxygen at lambda=1064 nm. In European physical journal D. ISSN 1434-6060, 2005, vol. 36, no. 3, pp. 261-269.
THOGERSEN, L. - OLSEN, J. A coupled cluster and full configuration interaction study of CN and CN-. In Chemical physics letters. ISSN 0009-2614, 2004, vol. 393, no. 1-3, pp. 36-43.
FISER, J. - BOUBLIK, T. - POLAK, R. Combining rule for interaction energies of the (CO)(2), (N-2)(2) and CO-N-2 complexes. In Molecular physics. ISSN 0026-8976, 2003, vol. 101, no. 23-24, pp. 3409-3418.
ERVIN, K.M. - ANUSIEWICZ, W. - SKURSKI, P. et al. The only stable state of O-2(-) is the X (2)Pi(g) ground state and it (still!) has an adiabatic electron detachment energy of 0.45 eV. In Journal of physical chemistry A. ISSN 1089-5639, 2003, vol. 107, no. 41, pp. 8521-8529.
CHEN, E.S. - CHEN, E.C.M. Semiempirical characterization of homonuclear diatomic ions: 6. Group VI and VII anions. In Journal of physical chemistry A. ISSN 1089-5639, 2003, vol. 107, no. 1, pp. 169-177.
JEZIORSKA, M. - BUKOWSKI, R. - CENCEK, W. et al. On the performance of bond functions and basis set extrapolation techniques in high-accuracy calculations of interatomic potentials : a helium dimer study. In Collection of Czechoslovak chemical communications. ISSN 0010-0765, 2003, vol. 68, no. 3, pp. 463-488.
POLAK, R. - FISER, J. The rovibrational dependence of the N-14 nuclear quadrupole coupling constants in the X-2 Sigma(+) and B-2 Sigma(+) states of CN from the multireference CI approach. In Collection of Czechoslovak chemical communications. ISSN 0010-0765, 2003, vol. 68, no. 3, pp. 509-528.
ZAHRADNIK, R. - SROUBKOVA, L. Estimates of quantum chemical molecular characteristics for complete basis sets. In Israel journal of chemistry. ISSN 0021-2148, 2003, vol. 43, no. 3-4, pp. 243-265.
BROOKE, James S.A. - RAM, Ram S. - WESTERN, Colin M. et al. Einstein a coefficients and oscillator strenghts for the A(2)Pi-X-2 Sigma(+) (RED) And B-2 Sigma(+)-X-2 Sigma(+) (Violet) systems and rovibrational transitions in the X-2 Sigma(+) state of CN. In Astrophysical journal supplement series. ISSN 0067-0049, 2014, vol. 210, no. 2, article no. 23.
PASCHOAL, Diego - COSTA, Marcello F. - JUNQUEIRA, Georgia M.A. et al. Gaussian basis sets for ab initio calculation of NLO properties of polyatomic molecules. In Atomic and molecular nonlinear optics: theory, experiment and computation : a homage to the pioneering work of Stanislaw Kielich (1925-1993). Amsterdam : IOS Press, 2011. ISBN 978-1-60750-742-0, pp. 129-146.
TARAZKAR, Maryam - ROMANOV, Dmitri A. - LEVIS, Robert J. Theoretical study of second-order hyperpolarizability for nitrogen radical cation. In Journal of physics B - Atomic molecular and optical physics. ISSN 0953-4075, 2015, vol. 48, no. 9, article no. 094019.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN and NO Author info Miroslav Medveď, Miroslav Urban, Vladimír Kellö, Geerd H. F. Diercksen Title Subtitle Translation : Testovanie kvality ROHF-CCSD(T) výpočtov statických polarizovateľností dvojatómových radikálov Author Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Co-authors Urban Miroslav
Kellö Vladimír
Diercksen Geerd H. F.
Source document Journal of Molecular Structure : THEOCHEM. Vol. 547, no. 1-3 (2001), pp. 219-232. - Amsterdam : Elsevier B.V., 2001 Keywords chémia - chemistry ROHF-CCSD(T) metóda radikály polarizovateľnosť systematics 542 Public work category ADC Repercussion category 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.
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.
HAMMOND, Jeff R. - DE JONG, Wibe A. - KOWALSKI, Karol. Coupled-cluster dynamic polarizabilities including triple excitations. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 22, article no. 224102.
MANOHAR, Prashant Uday - PAL, Sourav. Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory. In Chemical physics letters. ISSN 0009-2614, 2007, vol. 438, no. 4-6, pp. 321-325.
BUTYRSKII, A. M. - ZON, B. A. A quantum-defect theory of molecular electronic polarizability. In Journal of experimental and theoretical physics. ISSN 1063-7761, 2006, vol. 103, no. 3, pp. 360-364.
BOTEK, E. - CHAMPAGNE, B. Semiempirical time-dependent unrestricted Hartree-Fock approach for the determination of molecular linear and nonlinear optical properties. In Chemical physics letters. ISSN 0009-2614, 2004, vol. 387, no. 1-3, pp. 130-135.
RINKEVICIUS, Z. - TUNELL, I. - SALEK, P. - VAHTRAS, O. - AGREN, H. Restricted density functional theory of linear time-dependent properties in open-shell molecules. In Journal of chemical physics. ISSN 0021-9606, 2003, vol. 119, no. 1, pp. 34-46.
AUTSCHBACH, J. - ZIEGLER, T. Double perturbation theory : a powerful tool in computational coordination chemistry. In Coordination chemistry reviews. ISSN 0010-8545, 2003, vol. 238, pp. 83-126.
WECK, G. - MILET, A. - MOSZYNSKI, R. - KOCHANSKI, E. Role of cancellation of errors in ab initio calculations : structure and energetics of the OH- (H2O) system and electric dipole properties of the subsystems. In Journal of physical chemistry A. ISSN 1089-5639, 2002, vol. 106, no. 50, pp. 12084-12094.
DATTA, Dipayan - GAUSS, Juergen. Analytic first derivatives for a spin-adapted open-shell coupled cluster theory : evaluation of first-order electrical properties. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 10, article no. 104102.
ZEN, Andrea - TROUT, Bernhardt L. - GUIDONI, Leonardo. Properties of reactive oxygen species by quantum Monte Carlo. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 1, article no. 014305.
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. 30253.
LEPLAT, Nicholas - FEDERIC, Jozef - SULKOVA, Katarina - SUDOLSKA, Maria - LOUIS, Florent - CERNUSAK, Ivan - ROSSI, Michel Jean. The kinetics of the reaction C2H5 center dot + HI> C2H6 + I-center dot over an extended temperature range (213-623 K) : experiment and modeling. In Zeitschrift fur physikalische Chemie - International journal of research in physical chemistry & chemical physics. ISSN 0942-9352, 2015, vol. 229, no. 10-12, pp. 1475-1501.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Vibrational contributions to electric molecular properties Author info Miroslav Medveď, Miroslav Urban Author Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Co-authors Urban Miroslav
Source document EUCO-CC3, 4-8 September 2000. S. 36. - Budapest : 2000 Keywords chémia - chemistry pohyb vibračný polarizovateľnosť dipólová CCSD(T) metóda systematics 54 Public work category AFG Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised