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 
nerozpoznaný
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.
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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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článok
Názov The molecular mean-field approach for correlated relativistic calculations Súbež.n. Molekulový prístup spriemerovaného poľa pre korelované relativistické výpočty Aut.údaje Jetze Sikkema ... [et al.] Autor Sikkema Jetze (25%)
Spoluautori Visscher Lucas (20%)
Saue Trond (20%)
Iliaš Miroslav 1975- (35%) UMBFP08 - Katedra chémie
Zdroj.dok. The Journal of Chemical Physics. Vol. 131, no. 12 (2009), 124116-124116-9. - New York : American Institute of Physics, 2009 Kľúč.slová correlated relativistic calculations projection operators Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia A new approach for relativistic correlated electron structure calculations is proposed by which a transformation to a two-spinor basis is carried out after solving the four-component relativistic Hartree–Fock equations. Kategória publikačnej činnosti ADC Číslo archívnej kópie 22500 Kategória ohlasu AUTSCHBACH, Jochen - PENG, Daoling - REIHER, Markus. Two-component relativistic calculations of electric-field gradients using exact decoupling methods : spin-orbit and picture-change effects. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 11, pp. 4239-4248.
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.
SEINO, Junji - NAKAI, Hiromi. Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 14, article no. 144101.
PETERSON, Kirk A. - DIXON, David A. - STOLL, Hermann. The use of explicitly correlated methods on XeF6 predicts a C-3v minimum with a sterically active, free valence electron pair on Xe. In Journal of physical chemistry A. ISSN 1089-5639, 2012, vol. 116, no. 39, pp. 9777-9782.
PENG, Daoling - REIHER, Markus. Local relativistic exact decoupling. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 24, article no. 244108.
SEINO, Junji - NAKAI, Hiromi. Local unitary transformation method for large-scale two-component relativistic calculations : case for a one-electron Dirac Hamiltonian. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 24, article no. 244102.
FLEIG, Timo. Invited review : relativistic wave-function based electron correlation methods. In Chemical physics. ISSN 0301-0104, 2012, vol. 395, pp. 2-15.
PENG, Daoling - REIHER, Markus. Exact decoupling of the relativistic Fock operator. In Theoretical chemistry accounts. ISSN 1432-881X, 2012, vol. 131, no. 1, article o. 1081.
ARCISAUSKAITE, Vaida - KNECHT, Stefan - SAUER, Stephan P. A. - HEMMINGSEN, Lars. Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in Hg-199 compounds. In Physical chemistry chemistry chemical physics. ISSN 1463-9076, 2012, vol. 14, no. 8, pp. 2651-2657.
REIHER, Markus. Relativistic Douglas-Kroll-Hess theory. In Wiley interdisciplinary reviews-computational molecular science. ISSN 1759-0876, 2012, vol. 2, no. 1, pp. 139-149.
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.
TATEWAKI, Hiroshi - WATANABE, Yoshihiro. Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions. In Chemical physics. ISSN 0301-0104, 2011, vol. 389, no. 1-3, pp. 58-63.
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.
CHENG, Lan - GAUSS, Juergen. Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 24, article no. 244112.
SUN, Qiming - LIU, Wenjian - KUTZELNIGG, Werner. Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 129, no. 3-5, pp. 423-436.
STOPKOWICZ, Stella - GAUSS, Juergen. Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 20, article no. 204106.
MIZUKAMI, Wataru - NAKAJIMA, Takahito - HIRAO, Kimihiko - YANAI, Takeshi. A dual-level approach to four-component relativistic density-functional theory. In Chemical physics letters. ISSN 0009-2614, 2011, vol. 508, no. 1-3, pp. 177-181.
STOPKOWICZ, Stella - GAUSS, Juergen. Direct perturbation theory in terms of energy derivatives : fourth-order relativistic corrections at the Hartree-Fock level. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 6, article no. 064114.
SEINO, Junji - UESUGI, Wataru - HADA, Masahiko. Expectation values in two-component relativistic theories. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 16, article no. 064108.
LIU, Wenjian. Ideas of relativistic quantum chemistry. In Molecular physics. ISSN 0026-8976, 2010, vol. 108, no. 13, pp. 1679-1706.
BROSS, David H. - PETERSON, Kirk A. Composite thermochemistry of gas phase U(VI)-containing molecules. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 24, article no. 244038.
PARMAR, Payal - PETERSON, Kirk A. - CLARK, Aurora E. Static electric dipole polarizabilities of An(5+/6+) and AnO(2)(+/2+) (An = U, Np, and Pu) ions. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 23, article no. 234304.
HOLZER, Christof - WERNBACHER, Anna M. - SENEKOWITSCH, Jan M. et al. A theoretical study on trivalent europium : from the free ion to the water complex. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 49, pp. 11499-11511.
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.
BRITES, Vincent - MITRUSHCHENKOV, Alexander O. - PETERSON, Kirk A. - LEONARD, Celine. Ab initio ro-vibronic spectroscopy of SiCCl ((X)over-tilde(2)Pi). In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 3, article no. 034305.
LIU, Wenjian. Advances in relativistic molecular quantum mechanics. In Physics reports : review section of physics letters. ISSN 0370-1573, 2014, vol. 537, no. 2, pp. 59-89.
SEINO, Junji - TARUMI, Moto - NAKAI, Hiromi. Frozen core potential scheme with a relativistic electronic Hamiltonian : theoretical connection between the model potential and all-electron treatments. In Chemical physics letters. ISSN 0009-2614, 2014, vol. 592, pp. 341-348.
PEREIRA GOMES, Andre Severo - REAL, Florent - GALLAND, Nicolas et al. Electronic structure investigation of the evanescent AtO+ ion. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 20, pp. 9238-9248.
NAKAJIMA, Yuya - SEINO, Junji - NAKAI, Hiromi. Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 24, article no. 244107.
CHALUPSKY, Jakub - YANAI, Takeshi. Flexible nuclear screening approximation to the two-electron spin-orbit coupling based on ab initio parameterization. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 20, article no. 204106.
KAUFMAN, Sydney H. - WEBER, J. Mathias - PERNPOINTNER, Markus. Electronic structure and UV spectrum of hexachloroplatinate dianions in vacuo. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 19, article no. 194310.
CHENG, Lan - GAUSS, Juergen - STANTON, John F. Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 5, article no. 054105.
SEINO, Junji - NAKAI, Hiromi. Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 3, article no. 034109.
LIU, Wenjian - LINDGREN, Ingvar. Going beyond "no-pair relativistic quantum chemistry". In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 1, article no. 014108.
KELLEY, Matthew S. - SHIOZAKI, Toru. Large-scale Dirac-Fock-Breit method using density fitting and 2-spinor basis functions. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 138, no. 20, article no. 204113.
PENG, Daoling - MIDDENDORF, Nils - WEIGEND, Florian - REIHER, Markus. An efficient implementation of two-component relativistic exact-decoupling methods for large molecules. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 138, no. 18, article no. 184105.
HILL, J. Grant - MITRUSHCHENKOV, Alexander O. - PETERSON, Kirk A. Ab initio ro-vibrational spectroscopy of the group 11 cyanides : CuCN, AgCN, and AuCN. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 138, no. 13, article no. 134314.
PIETRZYK, Piotr - PODOLSKA, Katarzyna - SOJKA, Zbigniew et al. Molecular interpretation of EPR parameters computational spectroscopy approaches. In Electron paramagnetic resonance. ISSN 1464-4622, 2013, vol. 23, pp. 264-311.
FUX, Samuel - REIHER, Markus - STALKE, D. Electron Density in Quantum Theory. In Electron density and chemical bonding II : theoretical charge density studies. New York : Springer, 2012. ISBN 978-3-642-30808-6, pp. 99-142.
BRANDT, Sven - PERNPOINTNER, Markus. Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator. In Chemical physics. ISSN 0301-0104, 2015, vol. 455, pp. 7-16.
DENIS, Malika - NORBY, Morten S. - JENSEN, Hans Jorgen Aa et al. Theoretical study on ThF+, a prospective system in search of time-reversal violation. In New journal of physics. ISSN 1367-2630, 2015, vol. 17, article no. 043005.
SEINO, Junji - NAKAI, Hiromi. Large-scale two-component relativistic quantum-chemical theory : combination of the infinite-order Douglas-Kroll-Hess method with the local unitary transformation scheme and the Divide-and-Conquer method. In International journal of quantum chemistry. ISSN 0020-7608, 2015, vol. 115, no. 5, pp. 253-257.
SILENKO, Alexander J. General properties of the Foldy-Wouthuysen transformation and applicability of the corrected original Foldy-Wouthuysen method. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 2, article no. 022108.
SCHWERDTFEGER, Peter - PASTEKA, Lukas F. - PUNNETT, Andrew - BOWMAN, Patrick O. Relativistic and quantum electrodynamic effects in superheavy elements. In Nuclear physics A. ISSN 0375-9474, 2015, vol. 944, pp. 551-577.
GOMES, Andre Severo Pereira - REAL, Florent - SCHIMMELPFENNIG, Bernd - WAHLGREN, Ulf - VALLET, Valerie. Applied computational actinide chemistry. In Computational methods in Lanthanide and actinide chemistry. Oxford : Blackwell science, 2015. ISBN 978-1-118-68830-4, pp. 269-298.
DENIS, Malika - FLEIG, Timo. In search of discrete symmetry violations beyond the standard model : thorium monoxide reloaded. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 21.
FINNEY, Brian - MITRUSHCHENKOV, Alexander O. - FRANCISCO, Joseph S. - PETERSON, Kirk A. Ab initio ro-vibronic spectroscopy of the 2 Pi PCS radical and (1)Sigma+PCS- anion. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 22.
KONECNY, Lukas - KADEK, Marius - KOMOROVSKY, Stanislav - MALKINA, Olga L. - RUUD, Kenneth - REPISKY, Michal. Acceleration of relativistic electron dynamics by means of X2C transformation : application to the calculation of nonlinear optical properties. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 12, pp. 5823-5833.
NAKANO, Masahiko - SEINO, Junji - NAKAI, Hiromi. Assessment of self-consistent field convergence in spin-dependent relativistic calculations. In Chemical physics letters. ISSN 0009-2614, 2016, vol. 657, pp. 65-71.
NAKAJIMA, Yuya - SEINO, Junji - NAKAI, Hiromi. Implementation of analytical energy gradient of spin-dependent general hartree-fock method based on the infinite-order Douglas-Kroll-Hess relativistic hamiltonian with local unitary transformation. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 5, pp. 2181-2190.
JAEGER, Benjamin - HELLMANN, Robert - BICH, Eckard - VOGEL, Eckhard. State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 144, no. 11.
SILENKO, Alexander J. General properties of the Foldy-Wouthuysen transformation and applicability of the corrected original Foldy-Wouthuysen method. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 2.
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.
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Názov Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory Súbež.n. Výpočty NMR konštánt nezávislých od kalibračného počiatku v relativistickej štvorkomponentnej teórii Aut.údaje Miroslav Iliaš, Trond Saue, Thomas Enevoldsen, Hans Jorgen Aa. Jensen Autor Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Spoluautori Saue Trond (20%)
Enevoldsen Thomas (15%)
Jensen Hans Jorgen Aagaard (15%)
Zdroj.dok. The Journal of Chemical Physics. Vol. 131, no. 12 (2009), pp. 124119-124119-13. - New York : American Institute of Physics, 2009 Kľúč.slová gauge origin independent calculations nuclear magnetic shielding relativistic four-component theory Jazyk dok. angličtina Krajina Spojené štáty Anotácia The use of perturbation-dependent London atomic orbitals, also called gauge including atomic orbitals, has proven efficient for calculations of NMR shielding constants and other magnetic properties in the nonrelativistic framework. In this paper, the theory of London atomic orbitals for NMR shieldings is extended to the four-component relativistic framework and our implementation is described Kategória publikačnej činnosti ADC Číslo archívnej kópie 23198 Kategória ohlasu MELO, Juan I. - MALDONADO, Alejandro F. - AUCAR, Gustavo A. Relativistic effects on nuclear magnetic shieldings of CHnX4-n and CHXYZ (X, Y, Z = H, F, Cl, Br, I). In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 21, article no. 214319.
ANTUSEK, Andrej - KEDZIERA, Dariusz - KACZMAREK-KEDZIERA, Anna - JASZUNSKI, Michal. Coupled cluster study of NMR shielding of alkali metal ions in water complexes and magnetic moments of alkali metal nuclei. In Chemical physics letters. ISSN 0009-2614, 2012, vol. 532, pp. 1-8.
HELGAKER, Trygve - CORIANI, Sonia - JORGENSEN, Poul et al. Recent advances in wave function-based methods of molecular-property calculations. In Chemical reviews. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 543-631.
XIAO, Yunlong - SUN, Qiming - LIU, Wenjian. Fully relativistic theories and methods for NMR parameters. In Theoretical chemistry accounts. ISSN 1432-881X, 2012, vol. 131, no. 1, article no. 1080.
ARCISAUSKAITE, Vaida - KNECHT, Stefan - SAUER, Stephan P.A. - HEMMINGSEN, Lars. Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in Hg-199 compounds. In Physical chemistry chemical physics. ISSN 1463-9076, 2012, vol. 14, no. 8, pp. 2651-2657.
JANKOWSKA, Joanna - SADLEJ, Joanna. Spectroscopic parameters in noble gas molecule : HXeF and its complex with HF. In Chemical physics letters. ISSN 0009-2614, 2011, vol. 517, no. 4-6, pp. 155-161.
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Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation Súbež.n. Dvojkomponentný relativistický Hamiltonián nekonečného poriadku získaný jednokrokovou transformáciou Aut.údaje Miroslav Iliaš, Trond Saue Autor Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
Spoluautori Saue Trond (25%)
Zdroj.dok. The Journal of Chemical Physics. Vol. 126, no. 6 (2007), pp. 064102-064102 [1-9]. - New York : American Institute of Physics, 2007 Kľúč.slová infinite-order two-component Hamiltonian Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia The authors report the implementation of a simple one-step method for obtaining an infinite-order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the IOTC Hamiltonian to calculations of excitation and ionization energies as well as electric and magnetic properties of the radon atom. Kategória publikačnej činnosti ADC Číslo archívnej kópie 22496 Kategória ohlasu HOFENER, Sebastian - AHLRICHS, Reinhart - KNECHT, Stefan - VISSCHER, Lucas. Relativistic and non-relativistic electronic molecular-structure calculations for dimers of 4p-, 5p-, and 6p-block elements. In Chemphyschem. ISSN 1439-4235, 2012, vol. 13, no. 17, pp. 3952-3957.
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