Výsledky vyhľadávania
Názov The DIRAC code for relativistic molecular calculations Aut.údaje Trond Saue, Radovan Bast ... [et al.] Autor Saue Trond (5%)
Spoluautori Bast Radovan (3%)
Gomes André Severo Pereira (3%)
Jensen Hans Jørgen Aa. (3%)
Visscher Lucas (3%)
Aucar Ignacio Agustín (3%)
Di Remigio Roberto (3%)
Dyall Kenneth G. (3%)
Eliav Ephraim (3%)
Fasshauer Elke (3%)
Fleig Timo (3%)
Halbert Loïc (3%)
Hedegård Erik Donovan (3%)
Helmich-Paris Benjamin (3%)
Iliaš Miroslav 1975- (20%) UMBFP08 - Katedra chémie
Jacob Christoph R. (3%)
Knecht Stefan (3%)
Laerdahl Jon K. (3%)
Vidal Marta L. (3%)
Nayak Malaya K. (3%)
Olejniczak Małgorzata (3%)
Olsen Jógvan Magnus Haugaard (3%)
Pernpointner Markus (3%)
Senjean Bruno (3%)
Shee Avijit (3%)
Sunaga Ayaki (3%)
van Stralen Joost N. P. (3%)
Zdroj.dok. The Journal of Chemical Physics. Vol. 152, no. 20 (2020), pp. 204104-1-204104-17. - New York : American Institute of Physics, 2020 Kľúč.slová DIRAC (softvér) - DIRAC (software) relativistická kvantová chémia molecular descriptors Form.deskr. články - journal articles Jazyk dok. angličtina Krajina Spojené štáty Anotácia ABSTRACT DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, electron propagator, and various flavors of coupled cluster theory URL Link na plný text Kategória publikačnej činnosti ADC Číslo archívnej kópie 47759 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
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Názov Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory Súbež.n. Výpočty molekulových magnetizovateľností nezávislých od kalibračného počiatku v rámci štvorkomponentnej relativistickej teórie Aut.údaje Miroslav Iliaš ... [et al.] Autor Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
Spoluautori Jensen Hans Jorgen Aagaard (5%)
Bast Radovan (5%)
Saue Trond (15%)
Zdroj.dok. Molecular Physics. Vol. 111, no. 9-11 (2013), pp. 1373-1381. - Abingdon : Taylor & Francis Group, 2013 Kľúč.slová molecular properties magnetic properties of substances molecular magnetisabilities relativistic effects atómové orbitály - atomic orbitals Jazyk dok. angličtina Krajina Francúzsko Systematika 54 Anotácia The use of magnetic-field dependent London atomic orbitals, also called gauge including atomic orbitals, is known to be an efficient choice for accurate non-relativistic calculations of magnetisabilities. In this work, the appropriate formulas were extended and implemented in the framework of the four-component relativistic linear response method at the self-consistent field single reference level. Benefits of employing the London atomic orbitals in relativistic calculations are illustrated with Hartree–Fock wave functions on the XF3 (X = N, P, As, Sb, Bi) series of molecules. Significantly better convergence of magnetisabilities with respect to the basis set size is observed compared to calculations employing a common gauge origin. In fact, it is mandatory to use London atomic orbitals unless you want to use ridiculously large basis sets. Relativistic effects on magnetisabilities are found to be quite small (<5%) for this particular set of molecules, but should be investigated on a larger set of molecules. We emphasise the breakdown of the connection between the paramagnetic contribution to magnetisabilities and rotational g tensors in the relativistic domain and discuss its origin. Finally, we visualise the magnetisability density which shows markedly atomic features evocative of Pascal’s rules URL Link na zdrojový dokument Kategória publikačnej činnosti ADC Číslo archívnej kópie 26503 Kategória ohlasu YOSHIZAWA, Terutaka - HADA, Masahiko. Gauge-origin dependence of NMR shielding constants in the Douglas-Kroll-Hess method. In Chemical physics letters. ISSN 0009-2614, 2015, vol. 618, pp. 132-141.
AGUSTIN AUCAR, I. - GOMEZ, Sergio S. - GIRIBET, Claudia G. - RUIZ DE AZUA, Martin C. Theoretical study of the relativistic molecular rotational g-tensor. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 19, article no. 194103.
REYNOLDS, Ryan D. - SHIOZAKI, Toru. Fully relativistic self-consistent field under a magnetic field. In Physical chemistry chemical physics. ISSN 1463-9076, 2015, vol. 17, no. 22, pp. 14280-14283.
ANTUSEK, A. - HOLKA, F. Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of Al-27, Ga-69, Ga-71, In-113, and In-115 nuclei. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 143, no. 7, article no. 074301.
DAWES, Richard - NDENGUE, Steve A. Single- and multireference electronic structure calculations for constructing potential energy surfaces. In International reviews in physical chemistry. ISSN 0144-235X, 2016, vol. 35, no. 3, pp. 441-478.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov Analysis of parity violation in chiral molecules Súbež.n. Analýza porušení parity v chirálnych molekulách Aut.údaje Radovan Bast ...[et al.] Autor Bast Radovan
Spoluautori Koers Anton
Gomes Andre Severo Pereira
Iliaš Miroslav 1975- UMBFP08 - Katedra chémie
Vischer Lukas
Schwerdtfeger Peter
Saue Trond
Zdroj.dok. Physical Chemistry Chemical Physics. Vol. 13, no. 3 (2011), pp. 864-876. - Cambridge : The Royal Society of Chemistry (RSC), 2013 Poznámka Bibl.: s. 974-876 Kľúč.slová chiralita chirality porušenie parity parity violation relativistické efekty relativistic effects homochiralita homochirality Jazyk dok. angličtina Krajina Veľká Británia Systematika 54 Anotácia Analýza malých energetických rozdielov medzi enantiomérmi v kontexte relativistických efektov. Kategória publikačnej činnosti ADC Číslo archívnej kópie 18034 Kategória ohlasu BARRON, Laurence D. Cosmic chirality both true and false. In Chirality. ISSN 0899-0042, 2012, vol. 24, no. 12, pp. 957-958.
BARRON, Laurence D. From cosmic chirality to protein structure : lord Kelvin's legacy. In Chirality. ISSN 0899-0042, 2012, vol. 24, no. 11, pp. 879-893.
HARA, Takaaki - SENAMI, Masato - TACHIBANA, Akitomo. Electron spin torque in atoms. In Physics letters A. ISSN 0375-9601, 2012, vol. 376, no. 17, pp. 1434-1441.
ARCISAUSKAITE, Vaida - KNECHT, Stefan - SAUER, Stephan P. A. - HEMMINGSEN, Lars. Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods. In Physical chemistry chemical physics. ISSN 1463-9076, 2012, vol. 14, no. 46, pp. 16070-16079.
VIEDMA, Cristobal - CINTAS, Pedro. On the Chiral homogeneity of nature : from atoms to small molecules. In Israel journal of chemistry. ISSN 0021-2148, 2011, vol. 51, no. 10, pp. 997-1006.
BELPASSI, Leonardo - STORCHI, Loriano - QUINEY, Harry M. - TARANTELLI, Francesco. Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 27, pp. 12368-12394.
GONZALO, Isabel - BARGUENO, Pedro. Stabilization of chiral molecules by decoherence and environment interactions in the gas phase. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 38, pp. 17130-17134.
MACHATA, Peter - HERICH, Peter - LUSPAI, Karol - BUCINSKY, Lukas et al. Redox reactions of nickel, copper, and cobalt complexes with "noninnocent" dithiolate ligands : combined in situ spectroelectrochemical and theoretical study. In Organometallics. ISSN 0276-7333, 2014, vol. 33, no. 18, pp. 4846-4859.
PELLONI, Stefano - FAGLIONI, Francesco - LAZZERETTI, Paolo. Parity violation energies of C4H4X2 molecules for X = O, S, Se, Te and Po. In Molecular physics. ISSN 0026-8976, 2013, vol. 111, no. 16-17, pp. 2387-2391.
BARRON, Laurence David. True and false chirality and absolute enantioselection. In Rendiconti lincei-scienze fisiche e naturali. ISSN 2037-4631, 2013, vol. 24, no. 3, pp. 179-189.
PELLONI, Stefano - FAGLIONI, Francesco - LAZZERETTI, Paolo. Chiral discrimination via nuclear magnetic resonance spectroscopy. In Rendiconti lincei-scienze fisiche e naturali. ISSN 2037-4631, 2013, vol. 24, no. 3, pp. 283-289.
MALCEK, Michal - BUCINSKY, Lukas - BISKUPIC, Stanislav - JAYATILAKA, Dylan. The quasirelativistic contact interaction and effective electron and spin densities at the nucleus : a model based on weighting the electron density with the finite Gaussian nucleus model. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 580, pp. 152-159.
WAN, Yong - GEBERT, Florian - WOLF, Fabian - SCHMIDT, Piet O. Efficient sympathetic motional-ground-state cooling of a molecular ion. In Physical review A. ISSN 1050-2947, 2015, vol. 91, no. 4, article no. 043425.
HORNY, Lubos - QUACK, Martin. Computation of molecular parity violation using the coupled-cluster linear response approach. In Molecular physics. ISSN 0026-8976, 2015, vol. 113, no. 13-14, pp. 1768-1779.
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