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Názov Journal of Molecular Structure Podnázov THEOCHEM Vyd.údaje Amsterdam : Elsevier B.V. , 2010 ISSN 0166-12801872-7999 Form.deskr. časopisy - journals, elektronické časopisy - electronic journals Roč., číslo Vol. 961 no. 1-3 (2010) Jazyk dok. angličtina Krajina Holandsko URL Link na zdrojový dokument Kategória publikačnej činnosti GII Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika ČLÁNKY 2010: High second-order NLO responses of dehydrogenated hydrogen cyanide borane oligomers 
časopis
Názov High second-order NLO responses of dehydrogenated hydrogen cyanide borane(1) oligomers Aut.údaje Miroslav Medveď, Šimon Budzák, Ivan Černušák Autor Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Černušák Ivan (30%)
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 961, no. 1-3 (2010), pp. 66-72. - Amsterdam : Elsevier B.V., 2010 Kľúč.slová nonlinear optical properties oligomers electron delocalization unit cell asymmetry electron correlation Jazyk dok. angličtina Krajina Holandsko Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 18024 Kategória ohlasu SI, Yanling - YANG, Guochun. Computational study of chiral molecules with high intrinsic hyperpolarizabilities. In Molecular physics. ISSN 0026-8976, 2012, vol. 110, no. 6, pp. 333-341.
QIN, Chunsheng - SI, Yanling - YANG, Guochun - SU, Zhongmin. Quantum chemical study of structures, electronic spectrum, and nonlinear optical properties of polynuclear lithium compounds. In Computational and theoretical chemistry. ISSN 2210-271X, 2011, vol. 966, no. 1-3, pp. 14-19.
LIU, Yan - YANG, Guochun - SUN, Shiling et al. Theoretical study on the second-order nonlinear optical properties of C,B-subtituted carborane conjugated derivatives. In Journal of theoretical & computational chemistry. ISSN 0219-6336, 2012, vol. 11, no. 5, pp. 1121-1133.
BARANOWSKA-LACZKOWSKA, Angelika - BARTKOWIAK, Wojciech - GORA, Robert W. et al. On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities ofconjugated molecules. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 10, pp. 819-826.
BULIK, I.W. - ZALEŚNY, R. - BARTKOWIAK, W. 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.
GHIASI, Reza - GHOLIPOUR, Forough. Borazine-based conjugated derivatives : structural, electronic, and optical properties. In Russian journal of physical chemistry A. ISSN 0036-0244, 2014, vol. 88, no. 6, pp. 984-994.
GHIASI, Reza - AKBARI, Sara. A density functional theory study on structrue and properties of benzene and borazine-based chromophores. In Journal of the Chilean chemical society. ISSN 0717-9707, 2014, vol. 59, no. 4, pp. 2666-2673.
ZOUAOUI-RABAH, M. - SEKKAL-RAHAL, M. - DJILANI-KOBIBI, F. - ELHORRI, A. M. - SPRINGBORG, M. Performance of hybrid DFT compared to MP2 methods in calculating nonlinear optical properties of divinylpyrene derivative molecules. In Journal of physical chemistry A. ISSN 1089-5639, 2016, vol. 120, no. 44, pp. 8843-8852.
MISHUROV, D. - VORONKIN, A. - ROSHAL, A. Hydroxyflavone-containing polymers : theoretical prediction of spectral and nonlinear optical properties. In Functional materials. ISSN 1027-5495, 2019, vol. 26, no. 1, pp. 164-173.
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nerozpoznaný
Názov Journal of Molecular Structure Podnázov THEOCHEM Vyd.údaje Amsterdam : Elsevier B.V. , 2009 ISSN 0166-12801872-7999 Form.deskr. časopisy - journals, elektronické časopisy - electronic journals Roč., číslo Vol. 901 no. 1-3 (2009) Jazyk dok. angličtina Krajina Holandsko URL Link na zdrojový dokument Kategória publikačnej činnosti GII Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika ČLÁNKY 2009: Enhancement of the second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne časopis
Názov Enhancement of the second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne Súbež.n. Zosilnenie NLO odozvy oligomérov bóru a dusíka kopolymerizáciou s polyínmi Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Jacquemin Denis (20%)
Perpéte Eric A. (10%)
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 901, no. 1-3 (2009), pp. 194-201. - Amsterdam : Elsevier B.V., 2009 Kľúč.slová nonlinear optical properties copolymerization electron delocalization unit cell asymmetry electron correlation Jazyk dok. angličtina Krajina Holandsko Systematika 54 Anotácia The enhancement of the static electronic second-order NLO properties of the linear boron-nitrogen chains by copolymerization with polyyne that is related mainly to the changes in the bond length alternation (BLA) parameter has been investigated at the HF and MP2 levels using the 6-311G(d,p) and 6-311+G(d,p) basis sets. The non-zero BLA parameter combined with ununiform electron distribution along the chain yealds a unit cell asymmetry necessary for large second-order NLO responses. Alternance of the single and triple bonds brings an efficient electron delocalization resulting in large polymeric electronic dipole polarizability (186 +- 1 a.u. per unit cell). The unit cell asymmetry and large delocalization lead to sizeable longitudinal first hyperpolarizability (5850 +- 100 a.u. per unit cell) Kategória publikačnej činnosti ADC Číslo archívnej kópie 11628 Kategória ohlasu ARAKAWA, Yuki - KANG, Sungmin - NAKAJIMA, Shunpei et al. Diphenyltriacetylenes : novel nematic liquid crystal materials and analysis of their nematic phase-transition and birefringence behaviours. In Journal of materials chemistry C. ISSN 2050-7526, 2013, vol. 1, no. 48, pp. 8094-8102.
CHAMPAGNE, Benoit. X Polarizabilities and hyperpolarizabilities. In Chemical modelling : applications and theory. Cambridge : Royal society of chemistry, 2010. Vol. 7. ISBN 978-1-84755-075-0, pp. 43-88.
BULATOV, V. Yu - SMIRNOV, M. B. - SUKHOMLINOV, S. V. Modelling of dielectric properties of non-linear optic materials based on linear molecules. In Journal of physics : conference series : 21st Russian youth conference on physics of semiconductors and nanostructures, opto- and nanoelectronics (RYCPS 2019), St. Petersburg, 25th-29th November 2019. ISSN 1742-6588, 2020, vol. 1482, no. 1, pp. 1-5.
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Názov Journal of Molecular Structure Podnázov THEOCHEM Vyd.údaje Amsterdam : Elsevier B.V. , 2007 ISSN 0166-12801872-7999 Form.deskr. časopisy - journals, elektronické časopisy - electronic journals Roč., číslo Vol. 847 no. 1-3 (2007) Jazyk dok. angličtina Krajina Holandsko URL Link na zdrojový dokument Kategória publikačnej činnosti GII Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika ČLÁNKY 2007: A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities časopis
Názov Journal of Molecular Structure Podnázov THEOCHEM Vyd.údaje Amsterdam : Elsevier B.V. , 2007 ISSN 0166-12801872-7999 Form.deskr. časopisy - journals, elektronické časopisy - electronic journals Roč., číslo Vol. 821 no. 1-3 (2007) Jazyk dok. angličtina Krajina Holandsko URL Link na zdrojový dokument Kategória publikačnej činnosti GII Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika ČLÁNKY 2007: NLO responses of small polymethineimine oligomers: A CCSD study časopis
Názov A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities Súbež.n. Zovšeobecnená Rombergova procedúra derivovania pre výpočet hyperpolarizovateľností Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- (30%%) UMBFP08 - Katedra chémie
Spoluautori Stachová Mária 1981- (30%%) UMBFP10 - Katedra matematiky
Jacquemin Denis (20%%)
André Jean-Marie (10%%)
Perpéte Eric A. (10%%)
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 847, no. 1-3 (2007), pp. 39-46. - Amsterdam : Elsevier B.V., 2007 Kľúč.slová Romberg method numerical differentiation rounding and truncation errors hyperpolarizability Rombergova metóda numerická derivácia zaokrúhľovacia chyba hyperpolarizovateľnosť Jazyk dok. angličtina Krajina Holandsko Systematika 543 Anotácia A generalized Romberg differentiation procedure decreasing truncation errors for numerical evaluation of first-order as well as higher-order derivatives is proposed. In comparison with the original Romberg method the higher-order terms are eliminated more efficiently. Moreover, the generalized scheme is more robust in treating rounding errors, as shown by numerical tests. The proposed method can find a wide range of applications including the evaluation of electronic and vibrational (hyper)polarizabilities Kategória publikačnej činnosti ADC Číslo archívnej kópie 7572 Kategória ohlasu CZYZNIKOWSKA, Zaneta - GORA, Robert W. - ZALESNY, Robert - BARTKOWIAK, Wojciech - BARANOWSKA-LACZKOWSKA, Angelika - LESZCZYNSKI, Jerzy. The effect of intermolecular interactions on the electric dipole polarizabilities of nucleic acid base complexes. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 555, pp. 230-234.
GORA, Robert W. - ZALESNY, Robert - KOZLOWSKA, Justyna et al. Electric dipole (hyper)polarizabilities of spatially confined LiH molecule. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 9, article no. 094307.
ZAWADA, Agnieszka - GORA, Robert W. - MIKOAJCZYK, Mikolaj M. - BARTKOWIAK, Wojciech. On the calculations of interaction energies and induced electric properties within the polarizable continuum model. In Journal of physical chemistry A. ISSN 1089-5639, 2012, vol. 116, no. 17, pp. 4409-4416.
PASTEKA, Lukas F. - MELICHERCIK, Miroslav - NEOGRADY, Pavel - URBAN, Miroslav. CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states. In Molecular physics. ISSN 0026-8976, 2012, vol.110, no. 18, pp. 2219-2237.
KACZMAREK-KEDZIERA, Anna. Confinement effect on p-Nitroaniline electronic spectrum and electric properties. In Journal of physical chemistry A. ISSN 1089-5639, 2011, vol. 115, no. 20, pp. 5210-5220.
GORA, Robert W. - ZALESNY, Robert - ZAWADA, Agnieszka et al. Large changes of static electric properties induced by hydrogen bonding : an ab initio study of linear HCN oligomers. In Journal of physical chemistry A. ISSN 1089-5639, 2011, vol. 115, no. 18, pp. 4691-4700.
ZALESNY, Robert - BULIK, Ireneusz W. - BARTKOWIAK, Wojciech et al. Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 133, no. 24, article no. 2443058.
BARTKOWIAK, Wojciech - STRASBURGER, Krzysztof. Linear and nonlinear electric properties of spatially confined LiH molecule, studied with the finite field method. In Journal of molecular structure : theochem. ISSN 0166-1280, 2010, vol. 960, no. 1-3, pp. 93-97.
CZYZNIKOWSKA, Z. - KURZAWA, J. - ZALESNY, R. et al. Reinvestigation of electronic structure and electric properties of large betaine molecules : a combined long-range-corrected DFT and coupled-cluster study. In Chemical physics letters. ISSN 0009-2614, 2009, vol. 480, no. 1-3, pp. 37-40.
CUKRAS, Janusz - ANTUSEK, Andrej - HOLKA, Filip - SADLEJ, Joanna. Static electric polarizabilities and first hyperpolarizabilities of molecular ions RgH(+) (Rg = He, Ne, Ar, Kr, Xe) : ab initio study. In Chemical physics letters. ISSN 0009-2614, 2009, vol. 474, no. 4-6, pp. 258-262.
MOHAMMED, Ahmed A.K. - LIMACHER, Peter A. - CHAMPAGNE, Benoit. Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 17, pp. 1497-1507.
BARANOWSKA-LACZKOWSKA, Angelika - BARTKOWIAK, Wojciech - GORA, Robert W. et al. On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities ofconjugated molecules. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 10, pp. 819-826.
BARANOWSKA-LACZKOWSKA, Angelika - FERNANDEZ, Berta - ZALESNY, Robert. New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 4, pp. 275-283.
De WERGIFOSSE, Marc - LIEGEOIS, Vincent - CHAMPAGNE, Benoit. Evaluation of the molecular static and dynamic first hyperpolarizabilities. In International journal of quantum chemistry. ISSN 0020-7608, 2014, vol. 114, no. 14, pp. 900-910.
ZALESNY, Robert. Anharmonicity contributions to the vibrational first and second hyperpolarizability of para-disubstituted benzenes. In Chemical physics letters. ISSN 0009-2614, 2014, vol. 595, pp. 109-112.
SUDOLSKA, Maria - CANTREL, Laurent - BUDZAK, Simon - CERNUSAK, Ivan. Molecular structures and thermodynamic properties of monohydrated gaseous iodine compounds: Modelling for severe accident simulation. In Journal of nuclear matrials. ISSN 0022-3115, 2014, vol. 446, no. 1-3, pp. 73-80.
KOZLOWSKA, Justyna - ZALESNY, Robert - BARTKOWIAK, Wojciech. On the nonlinear electrical properties of molecules in confined spaces From cylindrical harmonic potential to carbon nanotube cages. In Chemical physics. ISSN 0301-0104, 2014, vol. 428, pp. 19-28.
REIS, H. - LUIS, J.M. - GARCIA BORRAS, M. - KIRTMAN, B. Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials. In Journal of chemical theory and computation. ISSN 1549-9618, 2014, vol. 10, no. 1, pp. 236-242.
BEDNARSKA, Joanna - ROZTOCZYNSKA, Agnieszka - BARTKOWIAK, Wojciech - ZALESNY, Robert. Comparative assessment of density functionals for excited-state dipole moments. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 584, pp. 58-62.
ZALESNY, Robert - GORA, Robert W. - KOZLOWSKA, Justyna et al. Resonant and nonresonant hyperpolarizabilities of spatially confined molecules : a case study of cyanoacetylene. In Journal of chemical theory and computation. ISSN 1549-9618, 2013, vol. 9, no. 8, pp. 3463-3472.
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.
ZALESNY, Robert - TIAN, Guangjun - HATTIG, Christof et al. Toward assessment of density functionals for vibronic coupling in two-photon absorption : a case study of 4-Nitroaniline. In Journal of computational chemistry. ISSN 0192-8651, 2015, vol. 36, no. 15, pp. 1124-1131.
HADJI, Djebar - RAHMOUNI, Ali. Molecular structure, linear and nonlinear optical properties of some cyclic phosphazenes : a theoretical investigation. In Journal of molecular structure. ISSN 0022-2860, 2016, vol. 1106, pp. 343-351.
OTERO, Nicolas - VAN ALSENOY, Christian - POUCHAN, Claude - KARAMANIS, Panaghiotis. Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability. In Journal of computational chemistry. ISSN 0192-8651, 2015, vol. 36, no. 24, pp. 1831-1843.
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Názov NLO responses of small polymethineimine oligomers: A CCSD(T) study Súbež.n. NLO odozvy malých polymetylénimínových oligomérov: CCSD(T) štúdia Aut.údaje Miroslav Medveď ... [et al.] Spoluautori Medveď Miroslav 1971- (30%%) UMBFP08 - Katedra chémie
Ďalší autori Noga Jozef (Autor) (30%%)
Jacquemin Denis (Autor) (20%%)
Assfeld Xavier (Autor) (10%%)
Perpéte Eric A. (Autor) (10%%)
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 821, no. 1-3 (2007), pp. 160-165. - Amsterdam : Elsevier B.V., 2007 Kľúč.slová NLO vlastnosti - NLO properties polymetylénimín hyperpolarizovateľnosť CCSD(T) metóda NLO properties hyperpolarizability polymethineimine Jazyk dok. angličtina Krajina Holandsko Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 6791 Kategória ohlasu 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.
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článok
Názov Journal of Molecular Structure Podnázov THEOCHEM Vyd.údaje Amsterdam : Elsevier B.V. , 2001 ISSN 0166-12801872-7999 Form.deskr. časopisy - journals, elektronické časopisy - electronic journals Roč., číslo Vol. 547 no. 1-3 (2001) Jazyk dok. angličtina Krajina Holandsko URL Link na zdrojový dokument Kategória publikačnej činnosti GII Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika ČLÁNKY 2001: Accuracy assessment of the ROHF-CCSD calculations of static dipole polarizabilities of diatomic radicals: O2, CN and NO časopis
Názov Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN and NO Aut.údaje Miroslav Medveď, Miroslav Urban, Vladimír Kellö, Geerd H. F. Diercksen Preklad názvu podnázvu : Testovanie kvality ROHF-CCSD(T) výpočtov statických polarizovateľností dvojatómových radikálov Autor Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Spoluautori Urban Miroslav
Kellö Vladimír
Diercksen Geerd H. F.
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 547, no. 1-3 (2001), pp. 219-232. - Amsterdam : Elsevier B.V., 2001 Kľúč.slová chémia - chemistry ROHF-CCSD(T) metóda radikály polarizovateľnosť Systematika 542 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.
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.
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