Search results
Title Electronic structure and properties of MAu and MOH, where M = Tl and Nh: New data Author info V. Pershina, M. Iliaš Author Pershina Valeria (1%)
Co-authors Iliaš Miroslav 1975- (99%) UMBFP08 - Katedra chémie
Source document Chemical physics letters. Vol. 694 (2018), pp. 107-111. - Amsterdam : Elsevier B.V., 2018 Keywords elektrónová štruktúra elektrónové vlastnosti reaktivita - reaktivity volatilita Language English Country Netherlands systematics 54 Annotation Properties of the MAu and MOH (M = Tl and element 113, Nh) molecules were calculated using the 2c- DFT method. The obtained data are needed for evaluation of reactivity of Nh studied by gas-phase chromatography experiments. Results show that Nh should be less reactive (or more volatile) than Tl, both with respect to gold and the hydroxyl group. The reason for that are strong relativistic effects on the valence 7s and 7p electron shells. In difference to the atoms, NhOH may be less volatile than TlOH due to its larger both dipole moment and anisotropic polarizability URL Link na plný text Public work category ADC No. of Archival Copy 42181 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Title Chemical physics letters Issue data Amsterdam : Elsevier B.V. , 2018 ISSN 0009-26141873-4448 Form. Descr. časopisy - journals Year, No. Vol. 694 (2018) Language English Country Netherlands Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2018: Electronic structure and properties of MAu and MOH, where M = Tl and Nh: New data Title Chemical physics letters Issue data Amsterdam : Elsevier B.V. , 2012 ISSN 0009-26141873-4448 Form. Descr. časopisy - journals Year, No. Vol. 546 (2012) Language English Country Netherlands Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2012: Dipole moment and polarizability of the low-lying excited states of uracil Title Dipole moment and polarizability of the low-lying excited states of uracil Author info Tadeusz Pluta ... [et al.] Author Pluta Tadeusz (25%)
Co-authors Kolaski Maciej (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Source document Chemical physics letters. Vol. 546 (2012), pp. 24-29. - Amsterdam : Elsevier B.V., 2012 Keywords uracil dipólový moment polarizovateľnosť excitované stavy dipole moment polarizability excited states Language English Country Netherlands systematics 54 Public work category ADC No. of Archival Copy 23320 Repercussion category ALPARONE, Andrea. Response electric properties of alpha-helix polyglycines : A CAM-B3LYP DFT investigation. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 563, pp. 88-92.
ALPARONE, Andrea. Linear and nonlinear optical properties of nucleic acid bases. In Chemical physics. ISSN 0301-0104, 2013, vol. 410, pp. 90-98.
ALPARONE, A. Evolution of electric dipole (Hyper)polarizabilities of β-strand polyglycine single chains : an Ab initio and DFT theoretical study. In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 24, pp. 5184-5194.
ALPARONE, Andrea. Static and dynamic electronic (Hyper)polarizabilities of dimethylnaphthalene isomers : characterization of spatial contributions by density analysis. In Scientific world journal. ISSN 1537-744X, 2013, art. no. 832682, pp. 1-10.
SUN, Shuai - BROWN, Alex. Simulation of the resonance Raman spectrum for uracil. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 39, pp. 9228-9238.
ALPARONE, Andrea. Theoretical study on the static and dynamic first-order hyperpolarisabilities of adenine tautomers. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 13, pp. 1755-1760.
ALPARONE, Andrea. Solvation effects on the static and dynamic first-order electronic and vibrational hyperpolarizabilities of uracil : a polarized continuum model investigation. In Scientific world journal. ISSN 1537-744X, 2013, art. no. 652124, pp. 1-8.
FRANZ, Jan - GIANTURCO, Franco A. - BACCARELLI, Isabella. Low-energy positron scattering from gas-phase uracil. In European physical journal D. ISSN 1434-6060, 2014, vol. 68, no. 7, art. no. 183, pp. 1-9.
ANDERSON, E. K. - BOADLE, R. A. - MACHACEK, J. R. - CHIARI, L. - MAKOCHEKANWA, C. - BUCKMAN, S. J. - BRUNGER, M. J. - GARCIA, G. - BLANCO, F. - INGOLFSSON, O. - SULLIVAN, J. P. Low energy positron interactions with uracil-total scattering, positronium formation, and differential elastic scattering cross sections. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 3, pp. [1-9].
GRAF, Nora K. - FRIESE, Daniel H. - WINTER, Nina O. C. - HAETTIG, Christof. Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 143, no. 24.
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.
MACHACEK, J. R. - BLANCO, F. - GARCIA, G. - BUCKMAN, S. J. - SULLIVAN, J. P. Regularities in positronium formation for atoms and molecules. In Journal of physics B : atomic molecular and optical physics. ISSN 0953-4075, 2016, vol. 49, no. 6.
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, pp. [1-16].
MA, Yingjin - KNECHT, Stefan - REIHER, Markus. Multiconfigurational effects in theoretical resonance raman spectra. In ChemPhysChem. ISSN 1439-4235, 2017, vol. 18, no. 4, pp. 384-393.
LARA, A. - RIQUELME, M. - VOHRINGER-MARTINEZ, E. Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges. In Journal of computational chemistry. ISSN 0192-8651, 2018, vol. 39, no. 22, pp. 1728-1737.
RIQUELME, Maximilian - LARA, Alejandro - MOBLEY, David L. - VERSTRAELEN, Toon - MATAMALA, Adelio R. - VOHRINGER-MARTINEZ, Esteban. Hydration free energies in the FreeSolv database calculated with polarized iterative hirshfeld charges. In Journal of chemical information and modeling. ISSN 1549-9596, 2018, vol. 58, no. 9, pp. 1779-1797.
CHOLUJ, Marta - KOZLOWSKA, Justyna - BARTKOWIAK, Wojciech. Benchmarking DFT methods on linear and nonlinear electric properties of spatially confined molecules. In International journal of quantum chemistry. ISSN 0020-7608, 2018, vol. 118, no. 17.
KURONUMA, Makoto - SATO, Takehito - ARAKI, Yasuyuki - MORI, Tadashi - SAKAMOTO, Seiji - INOUE, Yoshihisa - ITO, Osamu - WADA, Takehiko. Transient circular dichroism measurement of the excited triplet state of pristine hexahelicene in solution at room temperature. In Chemistry letters. ISSN 0366-7022, 2019, vol. 48, no. 4, pp. 357-360.
KOZLOWSKA, Justyna - LIPKOWSKI, Pawel - ROZTOCZYNSKA, Agnieszka - BARTKOWIAK, Wojciech. DFT and spatial confinement : a benchmark study on the structural and electrical properties of hydrogen bonded complexes. In Physical chemistry chemical physics. ISSN 1463-9076, 2019, vol. 21, no. 31, pp. 17253-17273.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Title Chemical physics letters Issue data Amsterdam : Elsevier B.V. , 2011 ISSN 0009-26141873-4448 Form. Descr. časopisy - journals Year, No. Vol. 515 no. 1-3 (2011) Language English Country Netherlands Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2011: Static NLO responses of fluorinated polyacetylene chains evaluated with long-range corrected density functionals Názov Static NLO responses of fluorinated polyacetylene chains evaluated with long-range corrected density functionals Aut.údaje Miroslav Medveď, Šimon Budzák, Tadeusz Pluta Autor Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Pluta Tadeusz (30%)
Zdroj.dok. Chemical physics letters. Vol. 515, no. 1-3 (2011), pp. 78-84. - Amsterdam : Elsevier B.V., 2011 Kľúč.slová nelineárne optické vlastnosti oligoméry elektrónová delokalizácia asymetria monomérnej jednotky elektrónová korelácia nonlinear optical properties oligomers electron delocalization unit cell asymmetry electron correlation Jazyk dok. angličtina Krajina Holandsko Systematika 54 535 Kategória publikačnej činnosti ADC Číslo archívnej kópie 19744 Kategória ohlasu 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.
ALPARONE, Andrea. Response electric properties of alpha-helix polyglycines : a CAM-B3LYP DFT investigation. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 563, pp. 88-92.
TOY, Mehmet - TANAK, Hasan. DFT quantum chemical studies on 1-[N-(2-pyridyl)aminomethylidene]-2(1H)-napphtalenone. In Journal of theoretical & computational chemistry. ISSN 0219-6336, 2012, vol. 11, no. 4, pp. 745-762.
ALPARONE, Andrea. Linear and nonlinear optical properties of nucleic acid bases. In Chemical physics. ISSN 0301-0104, 2013, vol. 410, pp. 90-98.
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.
ALPARONE, Andrea. Evolution of electric dipole (Hyper)polarizabilities of β-strand polyglycine single chains : an Ab initio and DFT theoretical study. In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 24, pp. 5184-5194.
TANAK, Hasan - TOY, Mehmet. Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-kappa O-N-(2-pyridyl)-1-naphthaldiminato-kappa N]zinc(II). In Spectrochimica acta part A-molecular and biomolecular sperctroscopy. ISSN 1386-1425, 2013, vol. 115, pp. 145-153.
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.
TANAK, Hasan - AGAR, Aysen Alaman - BUYUKGUNGOR, Orhan. Combined experimental and DFT computational studies on (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine. In Journal of molecular structure. ISSN 0022-2860, 2013, vol. 1048, pp. 41-50.
ALPARONE, Andrea. Second harmonic generation and electro-optical Pockels effect of 1-and 3-nitro-6-azabenzo[a]pyrene N-oxide isomers: A Hartree-Fock and Coulomb-attenuating density functional theory investigation. In Journal of chemical sciences. ISSN 0974-3626, 2014, vol. 126, no. 3, pp. 701-710.
VARGAS, Jorge - SPRINGBORG, Michael - KIRTMAN, Bernard. Electronic responses of long chains to electrostatic fields : Hartree-Fock vs. density-functional theory: A model study. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 5, art. no. 054117.
ALPARONE, Andrea. Theoretical study on the static and dynamic first-order hyperpolarisabilities of adenine tautomers. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 13, pp. 1755-1760.
TANAK, Hasan. Molecular structure, spectroscopic (FT-IR and UV-Vis) and DFT quantum-chemical studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-6-methylphenol. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 11, pp. 1553-1565.
ALPARONE, Andrea. Solvation effects on the static and dynamic first-order electronic and vibrational hyperpolarizabilities of uracil : a polarized continuum model investigation. In The scientific world journal. ISSN 1537-744X, 2013, art. no. 652124, pp. 1-7.
ALPARONE, Andrea. Static and dynamic electronic (hyper)polarizabilities of dimethylnaphthalene isomers : characterization of spatial contributions by density analysis. In The scientific world journal. ISSN 1537-744X, 2013, art. no. 832682, pp. 1-9.
LICARI, Giuseppe - BREVET, Pierre-Francois - VAUTHEY, Eric. Fluorescent DNA probes at liquid/liquid interfaces studied by surface second harmonic generation. In Physical chemistry chemical physics. ISSN 1463-9076, 2016, vol. 18, no. 4, pp. 2981-2992.
TSIPIS, Athanassios C. Interaction of elemental mercury with a diverse series of pi-organic substrates probed by computational methods : is mercury fixation possible? In ACS earth and space chemistry. ISSN 2472-3452, 2018, vol. 2, no. 5, special no., pp. 451-+.
KODIKARA, Mahesh S. - STRANGER, Robert - HUMPHREY, Mark G. Computational studies of the nonlinear optical properties of organometallic complexes. In Coordination chemistry reviews. ISSN 0010-8545, 2018, vol. 375, special no., pp. 389-409.
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.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika Názov Chemical physics letters Vyd.údaje Amsterdam : Elsevier B.V. , 2009 ISSN 0009-26141873-4448 Form.deskr. časopisy - journals Roč., číslo Vol. 478 no. 4-6 (2009) Jazyk dok. angličtina Krajina Holandsko 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: Electron transfer from all-trans beta-carotene to the t-butyl peroxyl radical at low oxygen pressure Title Electron transfer from all-trans beta-carotene to the t-butyl peroxyl radical at low oxygen pressure (an EPR spectroscopy and computational study) Author info Klaudia Jómová ... [et al.] Author Jómová Klaudia (22%)
Another authors Kyseľ Ondrej 1937- (Author) (22%)
Madden J. C. (Author) (5%)
Morris H. (Author) (5%)
Enoch S. J. (Author) (5%)
Budzák Šimon 1982- (Author) (15%) UMBFP08 - Katedra chémie
Young A. J. (Author) (5%)
Cronin M. T. D. (Author) (5%)
Mazúr Milan (Author) (8%)
Valko Marián (Author) (8%)
Source document Chemical physics letters. Vol. 478, no. 4-6 (2009), pp. 266-270. - Amsterdam : Elsevier B.V., 2009 Keywords betakarotén t-butylperoxyl prenos elektrónu beta-carotene t-butyl peroxyl electron transfer Language English Country Netherlands systematics 54 Public work category ADC No. of Archival Copy 12688 Repercussion category RODRIGUES, Eliseu - MARIUTTI, Lilian R.B. - FARIA, Adelia F. - MERCADANTE, Adriana Z. Microcapsules containing antioxidant molecules as scavengers of reactive oxygen and nitrogen species. In Food chemistry. ISSN 0308-8146, 2012, vol. 134, no. 2, pp. 704-711.
ZHOU, Yu-Ting - YIN, Jun-Jie - LO, Y. Martin. Application of ESR spin label oximetry in food science. In Magnetic resonance in chemistry. ISSN 0749-1581, 2011, vol. 49, special no., pp. S105-S112.
BIETTI, Massimo - DILABIO, Gino A. - LANZALUNGA, Osvaldo - SALAMONE, Michela. Time-resolved kinetic study of the electron-transfer reactions between ring-substituted cumyloxyl radicals and alkylferrocenes : evidence for an inner-sphere mechanism. In Journal of organic chemistry. ISSN 0022-3263, 2011, vol. 76, no. 6, pp. 1789-1794.
GUO, Jian-Jhih - HU, Ching-Han. Mechanism of chain termination in lipid peroxidation by carotenes : a theoretical study. In Jounal of physical chemistry B. ISSN 1520-6106, 2010, vol. 114, no. 50, pp. 16948-16958.a
BIETTI, Massimo - DILABIO, Gino A. - LANZALUNGA, Osvaldo - SALAMONE, Michela. Electron transfer properties of alkoxyl radicals. A time-resolved kinetic study of the reactions of the tert-butoxyl, cumyloxyl, and benzyloxyl radicals with alkyl ferrocenes. In Jounal of organic chemistry. ISSN 0022-3263, 2010, vol. 75, no. 17, pp. 5875-5881.
LIAO, Fu-Xing - HU, Ching-Han. A density functional theory study for the role of end groups on the antioxidative potency of carotenoids. In Theoretical chemistry accounts. ISSN 1432-881X, 2013, vol. 132, no. 5, pp. 1-13.
RODRIGUES, Eliseu - MARIUTTI, Lilian R. B. - MERCADANTE, Adriana Z. Carotenoids and phenolic compounds from solanum sessiliflorum, an unexploited amazonian fruit, and their scavenging capacities against reactive oxygen and nitrogen species. In Journal of agricultural and food chemistry. ISSN 0021-8561, 2013, vol. 61, no. 12, pp. 3022-3029.
RODRIGUES, Eliseu - MARIUTTI, Lilian R.B. - CHISTE, Renan C. - MERCADANTE, Adriana Z. Development of a novel micro-assay for evaluation of peroxyl radical scavenger capacity : application to carotenoids and structure-activity relationship. In Food chemistry. ISSN 0308-8146, 2012, vol. 135, no. 3, pp. 2103-2111.
KOUL, Ashwani - SHUBRANT - GUPTA, Prachi. Phytomodulatory potential of lycopene from Lycopersicum esculentum against doxorubicin induced nephrotoxicity. In Indian journal of experimental biology. ISSN 0019-5189, 2013, vol. 51, no. 8, pp. 635-645.
CHISTE, Renan Campos - FREITAS, Marisa - MERCADANTE, Adriana Zerlotti - FERNANDES, Eduarda. Carotenoids inhibit lipid peroxidation and hemoglobin oxidation, but not the depletion of glutathione induced by ROS in human erythrocytes. In Life sciences. ISSN 0024-3205, 2014, vol. 99, no. 1-2, pp. 52-60.
CHISTE, Renan C. - FREITAS, Marisa - MERCADANTE, Adriana Z. - FERNANDES, Eduarda. Carotenoids are effective inhibitors of in vitro hemolysis of human erythrocytes, as determined by a practical and optimized cellular antioxidant assay. In Journal of food science. ISSN 0022-1147, 2014, vol. 79, no. 9, pp. H1841-H1847.
CHEN, Shau-Jiun - HUANG, Li-Yen - HU, Ching-Han. Antioxidative reaction of carotenes against peroxidation of fatty acids initiated by nitrogen dioxide : a theoretical study. In Journal of physical chemistry B. ISSN 1520-6106, 2015, vol. 119, no. 30, pp. 9640-9650.
ODORISSI XAVIER, Ana Augusta - PEREZ-GALVEZ, Antonio. Carotenoids as a source of antioxidants in the diet. In Carotenoids in nature : biosynthesis, regulation and function. New York : Springer, 2016. Vol. 79. ISBN 978-3-319-39126-7, pp. 359-375.
BOESS, Esther - WOLF, Larry M. - MALAKAR, Santanu - SALAMONE, Michela - BIETTI, Massimo - THIEL, Walter - KLUSSMANN, Martin. Competitive hydrogen atom transfer to oxyl- and peroxyl radicals in the Cu-catalyzed oxidative coupling of N-aryl tetrahydroisoquinolines using tert-butyl hydroperoxide. In ACS catalysis. ISSN 2155-5435, 2016, vol. 6, no. 5, pp. 3253-3261.
RUBIO, Virginia - GARCIA-PEREZ, Ana I. - CRISTINA TEJEDOR, M. - HERRAEZ, Angel - DIEZ, Jose C. Esculetin neutralises cytotoxicity of t-BHP but not of H2O2 on human leukaemia NB4 cells. In BioMed research international. ISSN 2314-6133, 2017, vol. 2017, art. no. 9491045, pp. 1-9.
MONEGO, Debora Luana - DA ROSA, Marcelo Barcellos - DO NASCIMENTO, Paulo Cicero. Applications of computational chemistry to the study of the antiradical activity of carotenoids : a review. In Food chemistry. ISSN 0308-8146, 2017, vol. 217, pp. 37-44.
PARHAM, Joshua D. - WIJERATNE, Gayan B. - RICE, Derek B. - JACKSON, Timothy A. Spectroscopic and structural characterization of Mn(III)-alkylperoxo complexes supported by pentadentate amide-containing ligands. In Inorganic chemistry. ISSN 0020-1669, 2018, vol. 57, no. 5, pp. 2489-2502.
PEREZ-GALVEZ, Antonio - VIERA, Isabel - ROCA, Maria. Carotenoids and chlorophylls as antioxidants. In Antioxidants. ISSN 2076-3921, 2020, vol. 9, no. 6, pp. 1-34.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika - Title
Title Theoretical study of PbO and the PbO anion Par.title Teoretická štúdia PbO a PbO aniónu Author info Miroslav Iliaš ... [et al.] Author Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Co-authors Jensen Hans Jorgen Aagaard (15%)
Kellö Vladimír (15%)
Roos Björn O.
Urban Miroslav
Source document Chemical physics letters. Vol. 408, no. 4-6 (2005), pp. 210-215. - Amsterdam : Elsevier B.V., 2005 Keywords PbO anion relativistic effects correlation effects Language English Country Netherlands systematics 54 Annotation PbO and PbO- were studied utilizing CCSD(T), CASSCF/CASPT2, and the Fock Space FSCCSD methods Public work category ADC No. of Archival Copy 22447 Repercussion category LAURY, Marie L. - WILSON, Angela K. Examining the heavy p-block with a pseudopotential-based composite method : atomic and molecular applications of rp-ccCA. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 21, article no. 214111.
LI, Zhendong - XIAO, Yunlong - LIU, Wenjian. On the spin separation of algebraic two-component relativistic Hamiltonians. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 15, article no. 154114.
ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. Development, implementation, and application of an analytic second derivative formalism for the normalized elimination of the small component method. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 8, pp. 2617-2629.
AUTSCHBACH, Jochen. Perspective : relativistic effects. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 15, article no. 150902.
BORSCHEVSKY, Anastasia - ZELOVICH, Tamar - ELIAV, Ephraim - KALDOR, Uzi. Precision of calculated static polarizabilities : Ga, In and Tl atoms. In Chemical physics. ISSN 0301-0104, 2012, vol. 395, pp. 104-107.
WANG, Dongqi - VAN GUNSTEREN, Wilfred F. - CHAI, Zhifang. Recent advances in computational actinoid chemistry. In Chemical society reviews. ISSN 0306-0012, 2012, vol. 41, no. 17, pp. 5836-5865.
PENG, Daoling - REIHER, Markus. Exact decoupling of the relativistic Fock operator. In Theoretical chemistry accounts. ISSN 1432-881X, 2012, vol. 131, no. 1, article no. 1081.
CHENG, Lan - GAUSS, Juergen. Analytic second derivatives for the spin-free exact two-component theory. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 24, article no. 244104.
BELOY, K. - HAUSER, A.W. - BORSCHEVSKY, A. - FLAMBAUM, V.V. - SCHWERDTFEGER, P. Effect of alpha variation on the vibrational spectrum of Sr-2. In Physical review A. ISSN 1050-2947, 2011, vol. 84, no. 6, article no. 062114.
SAUE, Trond. Relativistic Hamiltonians for chemistry : a primer. In Chemphyschem. ISSN 1439-4235, 2011, vol. 12, no. 17, pp. 3077-3094.
ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. An improved algorithm for the normalized elimination of the small-component method. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 130, no. 4-6, pp. 633-644.
CHENG, Lan - GAUSS, Juergen. Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 8, article no. 084114.
ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. Development and application of the analytical energy gradient for the normalized elimination of the small component method. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 24, article no. 244117.
BORSCHEVSKY, A. - BELOY, K. - FLAMBAUM, V.V. - SCHWERDTFEGER, P. Sensitivity of ultracold-atom scattering experiments to variation of the fine-structure constant. In Physical review A. ISSN 1050-2947, 2011, vol. 83, no. 5, article no. 052706.
NATARAJ, Huliyar S. - KALLAY, Mihaly - VISSCHER, Lucas. General implementation of the relativistic coupled-cluster method. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 133, no. 23, article no. 234109.
MASYS, S. - MICKEVICIUS, S. - GREBINSKIJ, S. - JONAUSKAS, V. Electronic structure of LaNiO3-x thin films studied by x-ray photoelectron spectroscopy and density functional theory. In Physical review B. ISSN 1098-0121, 2010, vol. 82, no. 16, article no. 165120.
KING, Rollin A. - SIDDIQI, Ali - ALLEN, Wesley D. - SCHAEFER, Henry F. Chemistry as a function of the fine-structure constant and the electron-proton mass ratio. In Physical review A. ISSN 1050-2947, 2010, vol. 81, no. 4, article no. 042523.
Van WUELLEN, Christoph - NAGEL, WE - KRONER, DB - RESCH, MM. How do eigenfunctions of Douglas-Kroll operators behave in the vicinity of point-like nuclei? In High performance computing in science and engineering '09. Berlin : Springer-verlag Berlin, 2010. ISBN 978-3-642-04664-3, pp. 139-146.
LIU, Wenjian. Ideas of relativistic quantum chemistry. In Molecular physics. ISSN 0026-8976, 2010, vol. 108, no. 13, pp. 1679-1706.
LIU, Wenjian - PENG, Daoling. Exact two-component Hamiltonians revisited. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 3, article no. 031104.
Van WUELLEN, Christoph. On the eigenfunctions of the Douglas-Kroll operator. In Chemical physics. ISSN 0301-0104, 2009, vol. 356, no. 1-3, pp. 199-204.
PENG, Daoling - LIU, Wenjian - XIAO, Yunlong - CHENG, Lan. Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule". In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 127, no. 10, article no. 104106.
LIU, Haitao - WANG, Shanying - ZHOU, Gang - WU, Jian - DUAN, Wenhui. Structures and stabilities of small lead oxide clusters PbmOn (m=1-4,n=1-2m). In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 126, no. 13, article no. 134705.
LIU, Wenjian - KUTZELNIGG, Werner. Quasirelativistic theory. II. Theory at matrix level. In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 126, no. 11, article no. 114107.
KUTZELNIGG, W. - LIU, W.J. Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator. In Molecular physics. ISSN 0026-8976, 2006, vol. 104, no. 13-14, pp. 2225-2240.
CHENG, Lan - GAUSS, Juergen. Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 16, article no. 164107.
CHENG, Lan - STOPKOWICZ, Stella - GAUSS, Juergen. Analytic energy derivatives in relativistic quantum chemistry. In International journal of quantum chemistry. ISSN 0020-7608, 2014, vol. 114, no. 17, pp. 1108-1127.
CREMER, Dieter - ZOU, Wenli - FILATOV, Michael. Dirac-exact relativistic methods : the normalized elimination of the small component method. In Wiley interdisciplinary reviews - computational molecular science. ISSN 1759-0876, 2014, vol. 4, no. 5, pp. 436-467.
BORSCHEVSKY, A. - PERSHINA, V. - ELIAV, E. - KALDOR, U. Relativistic coupled cluster study of diatomic compounds of Hg, Cn, and Fl. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 8, article no. 084301.
LI, Zhendong - XIAO, Yunlong - LIU, Wenjian. On the spin separation of algebraic two-component relativistic Hamiltonians : molecular properties. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 5, article no. 054111.
FILATOV, Michael - ZOU, Wenli - CREMER, Dieter. Calculation of response properties with the normalized elimination of the small component method. In International journal of quantum chemistry. ISSN 0020-7608, 2014, vol. 114, no. 15, pp. 993-1005.
SVOBODA, Ondrej - SLAVICEK, Petr. Is nitrate anion photodissociation mediated by singlet-triplet absorption? In Journal of physical chemistry letters. ISSN 1948-7185, 2014, vol. 5, no. 11, pp. 1958-1962.
ZOBEL, J. Patrick - KRYZHEVOI, Nikolai V. - PERNPOINTNER, Markus. Communication : electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 16, article no. 161103.
AUTSCHBACH, Jochen. Relativistic calculations of magnetic resonance parameters : background and some recent developments. In Philosophical transactions of the royal society A : mathematical physical and engineering sciences. ISSN 1364-503X, 2014, vol. 372, no. 2011, article no. 20120489.
MILNE, Bruce F. Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes. In Dalton transactions. ISSN 1477-9226, 2014, vol. 43, no. 17, pp. 6333-6338.
NORO, Takeshi - SEKIYA, Masahiro - KOGA, Toshikatsu. Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms. In Theoretical chemistry accounts. ISSN 1432-881X, 2013, vol. 132, no. 5, article no. 1363.
SAUE, Trond - SIMOS, TE - MAROULIS, G. Relativistic Hamiltonians for Chemistry. In ICCMSE 2009 : international conference of computational methods in sciences and engineering. Melville : AIP, 2012. ISBN 978-0-7354-1122-7, pp. 219-227.
NEMOTO, Keisuke - ABE, Minori - SEINO, Junji - HADA, Masahiko. An Ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methods. In Journal of computational chemistry. ISSN 0192-8651, 2015, vol. 36, no. 11, pp. 816-820.
VERMA, Prakash - DERRICOTTE, Wallace D. - EVANGELISTA, Francesco A. Predicting near edge X-ray absorption spectra with the spin-free exact-two-component Hamiltonian and orthogonality constrained density functional theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 1, pp. 144-156.
IVANOV, A. S. - ZHANG, X. - WANG, H. - BOLDYREV, A. I. - GANTEFOER, G. - BOWEN, K. H. - CERNUSAK, I. Anion photoelectron spectroscopy and CASSCF/CASPT2/RASSI study of La-n(-) (n=1, 3-7). In Journal of physical chemistry A. ISSN 1089-5639, 2015, vol. 119, no. 46, pp. 11293-11303.
RAMPINO, Sergio - STORCHI, Loriano - BELPASSI, Leonardo. Gold-superheavy-element interaction in diatomics and cluster adducts : a combined four-component Dirac-Kohn-Sham/charge-displacement study. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 143, no. 2, article no. 024307.
SAUE, Trond - VISSCHER, Lucas. Relativistic all-electron approaches to the study of f element chemistry. In Computational methods in Lanthanide and actinide chemistry. Oxford : Blackwell science publication, 2015. ISBN 978-1-118-68830-4, pp. 55-87.
AUTSCHBACH, Jochen - GOVIND, Niranjan - ATTA-FYNN, Raymond - BYLASKA, Eric J. - WEARE, John W. - DE JONG, Wibe A. Computational tools for predictive modeling of properties in complex actinide systems. In Computational methods in Lanthanide and actinide chemistry. Oxford : Blackwell science publication, 2015. ISBN 978-1-118-68830-4, pp. 299-342.
SOUTH, Christopher - SHEE, Avijit - MUKHERJEE, Debashis - WILSON, Angela K. - SAUE, Trond. 4-component relativistic calculations of L-3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2. In Physical chemistry chemical physics. ISSN 1463-9076, 2016, vol. 18, no. 31, pp. 21010-21023.
HELMICH-PARIS, Benjamin - REPISKY, Michal - VISSCHER, Lucas. Laplace-transformed atomic orbital-based Moller-Plesset perturbation theory for relativistic two-component hamiltonians. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 1.
LUO, Wang - LI, Rui - GAI, Zhiqiang - AI, RuiBo - ZHANG, Hongmin - ZHANG, Xiaomei - YAN, Bing. Configuration interaction studies on the spectroscopic properties of PbO including spin-orbit coupling. In Chinese physics B. ISSN 1674-1056, 2016, vol. 25, no. 7.
MELTON, Cody A. - ZHU, Minyi - GUO, Shi - AMBROSETTI, Alberto - PEDERIVA, Francesco - MITAS, Lubos. Spin-orbit interactions in electronic structure quantum Monte Carlo methods. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 4.
HELMICH-PARIS, Benjamin - HATTIG, Christof - VAN WUELLEN, Christoph. Spin-free CC2 implementation of induced transitions between singlet ground and triplet excited states. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 4, pp. 1892-1904.
RUSAKOVA, Irina L. - RUSAKOV, Yurii Yu - KRIVDIN, Leonid B. Theoretical grounds of relativistic methods for calculation of spin spin coupling constants in nuclear magnetic resonance spectra. In RUSSIAN CHEMICAL REVIEWS. ISSN 0036-021X, 2016, vol. 85, no. 4, pp. 356-426.
VERMA, Prakash - DERRICOTTE, Wallace D. - EVANGELISTA, Francesco A. Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 1, pp. 144-156.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Právne dôsledky porušenia zákazu vrátenia vkladov v kapitálových obchodných spoločnostiachPar.titleLegal consequences of the breach of prohibition of the returning of the investment contributions in capital companiesAuthor infoMartin KubinecAuthorSource documentPrávní rozpravy 2018 : recenzovaný zborník příspěvků z mezinárodní vědecké konference oblasti práva a právních věd - Právní rozpravy 2018 s podtitulem "Nové jevy a právo", Hradec Králové, 1. - 4. května 2018. S. 146-156. - Hradec Králové : Magnanimitas, 2018 / Králík Jiří ; Malý Karel ; Právní rozpravy 2018 medzinárodná vedecká konferenciaKeywordszákladné imanie - basic capital Title Chemical physics letters Issue data Amsterdam : Elsevier B.V. , 2005 ISSN 0009-26141873-4448 Form. Descr. časopisy - journals Year, No. Vol. 408 no. 4-6 (2005) Language English Country Netherlands Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2005: Theoretical study of PbO and the PbO anion