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Title Accurate noncovalent interaction CCSD(T) calculations of large systems with off-center gaussian basis set functions Par.title Presné CCSD(T) výpočty nekovalentných interakcií veľkých systémov s použitím gridu mimocentrových gaussových funkcií Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Co-authors Pitoňák Michal (20%)
Kellö Vladimír (20%)
Hobza Pavel (20%)
Neogrády Pavel (20%)
Source document CESTC 2014 : Central European symposium on theoretical chemistry : book of abstracts : 21-25 September 2014, Nagybörzsöny, Hungary. S. 55. - Budapešť : Connections 2000 KFT, 2014 ; CESTC 2014 stredoeurópske sympózium Keywords nekovalentné interakcie generovanie gridov funkcie bázy noncovalent interactions basis set functions Language English Country Slovak Republic systematics 004 URL http://www.cestc2014.conn2000.hu/uploads/CESTC%20Book%20of%20Abstracts_final.pdf Public work category AFG No. of Archival Copy 30890 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ Title Algorithm for generation of off-center gaussian basis set functions grid for computations of accurate noncovalent interaction of large systems Par.title Algoritmus pre generovanie gridu mimocentrických gaussových funkcií pre výpočty presných nekovalentných interakcií veľkých systémov Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Co-authors Pitoňák Michal (20%)
Kellö Vladimír (20%)
Hobza Pavel (20%)
Neogrády Pavel (20%)
Source document CESTC 2013: Central European Symposium on Theoretical Chemistry : 22nd - 25th September 2013, Znojmo, Czech Republic. S. [1]. - Prague : J. Heyrovský Institute of Physical Chemistry, Academy of Science of the Czech Republic, 2013 / Tarana Michal ; Čurík Roman ; CESTC 2013 stredoeurópske sympózium Keywords funkcie bázy nekovalentné interakcie algoritmy - algorithms basis set functions noncovalent interactions algorithms Language English Country Czech Republic systematics 53 Public work category AFG No. of Archival Copy 28357 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ Title Off-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculatios of large systems Par.title Mimocentrické gaussove funkcie ako alternatívna báza atómových orbitálov pre presné výpočty nekovalentných interakcií veľkých systémov Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Co-authors Pitoňák Michal (20%)
Kellö Vladimír (20%)
Hobza Pavel (20%)
Neogrády Pavel (20%)
Source document CESTC 2013: Central European Symposium on Theoretical Chemistry : 22nd - 25th September 2013, Znojmo, Czech Republic. S. [1]. - Prague : J. Heyrovský Institute of Physical Chemistry, Academy of Science of the Czech Republic, 2013 / Tarana Michal ; Čurík Roman ; CESTC 2013 stredoeurópske sympózium Keywords funkcie bázy algoritmy - algorithms nekovalentné interakcie basis set functions noncovalent interactions algorithms Language English Country Czech Republic systematics 53 Public work category AFG No. of Archival Copy 28356 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ Title Študentská vedecká aktivita PriF UK 2013 Subtitle zborník recenzovaných príspevkov, 24. apríl 2013, Bratislava Author info rec. Jozef Halgoš, Alžbeta Blehová ... [et al.] Another authors Halgoš Jozef (Recenzent)
Blehová Alžbeta (Recenzent)
Drahovská Hana (Recenzent)
Golais František (Recenzent)
Herichová Iveta (Recenzent)
Kabát Peter (Recenzent)
Sepšiová Regina (Recenzent)
Bodoriková Silvia (Recenzent)
Ficek Andrej (Recenzent)
Nagyová Soňa (Recenzent)
Fargašová Agáta (Recenzent)
Juráni Bohdan (Recenzent)
Pavličková Katarína (Recenzent)
Horňák Marcel (Recenzent)
Polčák Norbert (Recenzent)
Reháková Daniela (Recenzent)
Fendek Marián (Recenzent)
Uhlík Peter (Recenzent)
Kellö Vladimír (Recenzent)
Šebesta Radovan (Recenzent)
Nagy Tibor (Recenzent)
Corporation Študentská vedecká konferencia PriF UK 2013 . vedecká konferencia , Bratislava , 24.04.2013 Issue data Bratislava : Univerzita Komenského, Prírodovedná fakulta , 2013. - 1756 s. Issue 1. vyd. ISBN 978-80-223-3392-4 Language Slovak Country Slovak Republic Public work category FAI Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References (1) - PUBLIKAČNÁ ČINNOSŤ Title Off-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculations of large systems Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (35%) UMBFP05 - Katedra informatiky
Co-authors Pitoňák Michal (20%)
Kellö Vladimír (20%)
Hobza Pavel (5%)
Neogrády Pavel (20%)
Source document Journal of Chemical Theory and Computation. Vol. 9, no. 12 (2013), pp. 5296-5304. - Washington : The American Chemical Society, 2013 Keywords funkcie bázy algoritmy - algorithms nekovalentné interakcie generovanie gridov basis set functions algorithms noncovalent interactions Language English Country United States of America systematics 004 Public work category ADC No. of Archival Copy 27401 Repercussion category FABIANO, E. - CONSTANTIN, L. A. - DELLA SALA, F. Wave function and density functional theory studies of dihydrogen complexes. In Journal of chemical theory and computation. ISSN 1549-9618, 2014, vol. 10, no. 8, pp. 3151-3162.
YAMADA, Haruka - MOCHIZUKI, Yuji - FUKUZAWA, Kaori - OKIYAMA, Yoshio - KOMEIJI, Yuto. Fragment molecular orbital (FMO) calculations on DNA by a scaled third-order Moller-Plesset perturbation (MP2.5) scheme. In Computational and theoretical chemistry. ISSN 2210-271X, 2017, vol. 1101, pp. 46-54.
PATKOWSKI, Konrad. Benchmark databases of intermolecular interaction energies : design, construction, and significance. In Annual reports in computational chemistry. ISSN 1574-1400, 2017, vol. 13, pp. 3-91.
KODRYCKA, Monika - PATKOWSKI, Konrad. Platinum, gold, and silver standards of intermolecular interaction energy calculations. In Journal of chemical physics. ISSN 0021-9606, 2019, vol. 151, no. 7, pp.
LEHTOLA, Susi. A review on non-relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules. In International journal of quantum chemistry. ISSN 0020-7608, 2019, vol. 119, no. 19, pp. 1-31.
LEHTOLA, Susi. Curing basis set overcompleteness with pivoted Cholesky decompositions. In Journal of chemical physics. ISSN 0021-9606, 2019, vol. 151, no. 24.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Title Zlučovanie obcí - zvýšenie rozvojového potenciálu obcí? Author info Ladislav Poliak Author Poliak Ladislav 1991- (100%)
Source document Študentská vedecká aktivita PriF UK 2013 : zborník recenzovaných príspevkov, 24. apríl 2013, Bratislava. S. 1457-1462. - Bratislava : Univerzita Komenského, Prírodovedná fakulta, 2013 / Halgoš Jozef ; Blehová Alžbeta ; Drahovská Hana ; Golais František ; Herichová Iveta ; Kabát Peter ; Sepšiová Regina ; Bodoriková Silvia ; Ficek Andrej ; Nagyová Soňa ; Fargašová Agáta ; Juráni Bohdan ; Pavličková Katarína ; Horňák Marcel ; Polčák Norbert ; Reháková Daniela ; Fendek Marián ; Uhlík Peter ; Kellö Vladimír ; Šebesta Radovan ; Nagy Tibor ; Študentská vedecká konferencia PriF UK 2013 vedecká konferencia Keywords obce - obec - municipalities miestny a regionálny rozvoj komunálne reformy communal reforms local and regional development Language Slovak Country Slovak Republic systematics 330 Public work category AFD No. of Archival Copy 37798 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ 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.
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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.
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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.
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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.
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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 Title Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects Par.title Elektrické vlastosti iodovodíka: preskúmanie korelačných a relativistických efektov Author info Miroslav Iliaš ... [et al.] Author Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Co-authors Kellö Vladimír (20%)
Fleig Timo (20%)
Urban Miroslav
Source document Theoretical Chemistry Accounts. Vol. 110, no. 3 (2003), pp. 176-184. - Heidelberg : Springer Verlag, 2003 Keywords electric properties relativistic effects correlations Language English systematics 54 Annotation The electric dipole moment and the static dipole polarizability of the hydrogen iodide molecule were studied using sophisticated correlated and relativistic methods Public work category ADC No. of Archival Copy 22497 Repercussion category PRELLER, M. - GRUNENBERG, J. - BULYCHEV, V. P. - BULANIN, M. O. Calculation of the structure, potential energy surface, vibrational dynamics, and electric dipole properties for the Xe:HI van der Waals complex. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 17.
DOMANSKAYA, A. V. - BULANIN, M. O. - KERL, K. - MAUL, C. Spectral line parameters in the (4 <- 0) overtone band and the dipole moment function of HI. In Journal of molecular spectroscopy. ISSN 0022-2852, 2009, vol. 256, no. 1, pp. 75-79.
HARRISON, James F. Dipole and quadrupole moment functions of the hydrogen halides HF, HCl, HBr, and HI: A hirshfeld interpretation. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 11.
PUGH, David - HINCHLIFFE, A. Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties. In Chemical modelling: Applications and theory. ISSN 0022-2852, 2006, vol. 4, pp. 69-107.
BULANIN, MO - DOMANSKAYA, A - KERL, K - MAUL, C. Spectral line parameters in the (3 <- 0) overtone band of the HI molecule and line-mixing in the band head. In Journal of molecular spectroscopy. ISSN 0022-2852, 2005, vol. 230, no. 1, pp. 87-92.
VAN STRALEN, JNP - VISSCHER, L - OGILVIE, JF. Theoretical and experimental evaluation of the radial function for electric dipole moment of hydrogen iodide. In Physical chemistry chemical physics. ISSN 1463-9076, 2004, vol. 6, no. 14, pp. 3779-3785.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Title Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN and NO Author info Miroslav Medveď, Miroslav Urban, Vladimír Kellö, Geerd H. F. Diercksen Title Subtitle Translation : Testovanie kvality ROHF-CCSD(T) výpočtov statických polarizovateľností dvojatómových radikálov Author Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Co-authors Urban Miroslav
Kellö Vladimír
Diercksen Geerd H. F.
Source document Journal of Molecular Structure : THEOCHEM. Vol. 547, no. 1-3 (2001), pp. 219-232. - Amsterdam : Elsevier B.V., 2001 Keywords chémia - chemistry ROHF-CCSD(T) metóda radikály polarizovateľnosť systematics 542 Public work category ADC Repercussion category RAVICHANDRAN, Lalitha - BHATTACHARYA, Debarati - VAVAL, Nayana - PAL, Sourav. Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals. In Journal of chemical sciences. ISSN 0974-3626, 2012, vol. 124, no. 1, pp. 223-232.
RAVICHANDRAN, Lalitha - VAVAL, Nayana - PAL, Sourav. Effect of triples to dipole moments in Fock-space multireference coupled cluster method. In Journal of chemical theory and computation. ISSN 1549-9618, 2011, vol. 7, no. 4, pp. 876-883.
HAMMOND, Jeff R. - DE JONG, Wibe A. - KOWALSKI, Karol. Coupled-cluster dynamic polarizabilities including triple excitations. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 22, article no. 224102.
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Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Title Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties Par.title Zahrnutie spriemernených spin-orbitálnych efektov nad dvojkompoentnými spinormi: pilotné výpočty atómových a molekulových vlastností Author info Miroslav Iliaš ... [et al.] Author Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Co-authors Kellö Vladimír (20%)
Visscher Lucas (20%)
Schimmelpfennig Berndt
Source document The Journal of Chemical Physics. Vol. 115, no. 21 (2001), pp. 9667-9674. - New York : American Institute of Physics, 2001 Keywords mean-field spin-orbit effects two-component spinors molecular properties Language English Country United States of America systematics 54 Annotation Relativity is accounted for by Douglas–Kroll transformed one-electron operators: scalar (spin-free) and so called mean-field spin–orbit terms. The interelectronic interaction is represented by the nonrelativistic Coulomb operator. Public work category ADC No. of Archival Copy 22448 Repercussion category TU, Zheyan - WANG, Fan - LI, Xiangyuan. Equation-of-motion coupled-cluster method for ionized states with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 17, article no. 174102.
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Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika