Výsledky vyhľadávania
Názov Accurate noncovalent interaction CCSD(T) calculations of large systems with off-center gaussian basis set functions Súbež.n. Presné CCSD(T) výpočty nekovalentných interakcií veľkých systémov s použitím gridu mimocentrových gaussových funkcií Aut.údaje Miroslav Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Spoluautori Pitoňák Michal (20%)
Kellö Vladimír (20%)
Hobza Pavel (20%)
Neogrády Pavel (20%)
Zdroj.dok. 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 Kľúč.slová nekovalentné interakcie generovanie gridov funkcie bázy noncovalent interactions basis set functions Jazyk dok. angličtina Krajina Slovenská republika Systematika 004 URL http://www.cestc2014.conn2000.hu/uploads/CESTC%20Book%20of%20Abstracts_final.pdf Kategória publikačnej činnosti AFG Číslo archívnej kópie 30890 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ 
kniha
Názov Algorithm for generation of off-center gaussian basis set functions grid for computations of accurate noncovalent interaction of large systems Súbež.n. Algoritmus pre generovanie gridu mimocentrických gaussových funkcií pre výpočty presných nekovalentných interakcií veľkých systémov Aut.údaje Miroslav Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Spoluautori Pitoňák Michal (20%)
Kellö Vladimír (20%)
Hobza Pavel (20%)
Neogrády Pavel (20%)
Zdroj.dok. 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 Kľúč.slová funkcie bázy nekovalentné interakcie algoritmy - algorithms basis set functions noncovalent interactions algorithms Jazyk dok. angličtina Krajina Česká republika Systematika 53 Kategória publikačnej činnosti AFG Číslo archívnej kópie 28357 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ 
článok
Názov Off-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculatios of large systems Súbež.n. Mimocentrické gaussove funkcie ako alternatívna báza atómových orbitálov pre presné výpočty nekovalentných interakcií veľkých systémov Aut.údaje Miroslav Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Spoluautori Pitoňák Michal (20%)
Kellö Vladimír (20%)
Hobza Pavel (20%)
Neogrády Pavel (20%)
Zdroj.dok. 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 Kľúč.slová funkcie bázy algoritmy - algorithms nekovalentné interakcie basis set functions noncovalent interactions algorithms Jazyk dok. angličtina Krajina Česká republika Systematika 53 Kategória publikačnej činnosti AFG Číslo archívnej kópie 28356 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ článok
Názov Študentská vedecká aktivita PriF UK 2013 Podnázov zborník recenzovaných príspevkov, 24. apríl 2013, Bratislava Aut.údaje rec. Jozef Halgoš, Alžbeta Blehová ... [et al.] Ďalší autori 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)
Korp. Študentská vedecká konferencia PriF UK 2013 . vedecká konferencia , Bratislava , 24.04.2013 Vyd.údaje Bratislava : Univerzita Komenského, Prírodovedná fakulta , 2013. - 1756 s. Vydanie 1. vyd. ISBN 978-80-223-3392-4 Jazyk dok. slovenčina Krajina Slovenská republika Kategória publikačnej činnosti FAI Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy (1) - PUBLIKAČNÁ ČINNOSŤ kniha
Názov Off-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculations of large systems Aut.údaje Miroslav Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (35%) UMBFP05 - Katedra informatiky
Spoluautori Pitoňák Michal (20%)
Kellö Vladimír (20%)
Hobza Pavel (5%)
Neogrády Pavel (20%)
Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 9, no. 12 (2013), pp. 5296-5304. - Washington : The American Chemical Society, 2013 Kľúč.slová funkcie bázy algoritmy - algorithms nekovalentné interakcie generovanie gridov basis set functions algorithms noncovalent interactions Jazyk dok. angličtina Krajina Spojené štáty Systematika 004 Kategória publikačnej činnosti ADC Číslo archívnej kópie 27401 Kategória ohlasu 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.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika článok
Názov Zlučovanie obcí - zvýšenie rozvojového potenciálu obcí? Aut.údaje Ladislav Poliak Autor Poliak Ladislav 1991- (100%)
Zdroj.dok. 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 Kľúč.slová obce - obec - municipalities miestny a regionálny rozvoj komunálne reformy municipalities communal reforms local and regional development Jazyk dok. slovenčina Krajina Slovenská republika Systematika 330 Kategória publikačnej činnosti AFD Číslo archívnej kópie 37798 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ 
nerozpoznaný
Názov Theoretical study of PbO and the PbO anion Súbež.n. Teoretická štúdia PbO a PbO aniónu Aut.údaje Miroslav Iliaš ... [et al.] Autor Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Spoluautori Jensen Hans Jorgen Aagaard (15%)
Kellö Vladimír (15%)
Roos Björn O.
Urban Miroslav
Zdroj.dok. Chemical physics letters. Vol. 408, no. 4-6 (2005), pp. 210-215. - Amsterdam : Elsevier B.V., 2005 Kľúč.slová PbO anion relativistic effects correlation effects Jazyk dok. angličtina Krajina Holandsko Systematika 54 Anotácia PbO and PbO- were studied utilizing CCSD(T), CASSCF/CASPT2, and the Fock Space FSCCSD methods Kategória publikačnej činnosti ADC Číslo archívnej kópie 22447 Kategória ohlasu 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.
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Názov Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects Súbež.n. Elektrické vlastosti iodovodíka: preskúmanie korelačných a relativistických efektov Aut.údaje Miroslav Iliaš ... [et al.] Autor Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Spoluautori Kellö Vladimír (20%)
Fleig Timo (20%)
Urban Miroslav
Zdroj.dok. Theoretical Chemistry Accounts. Vol. 110, no. 3 (2003), pp. 176-184. - Heidelberg : Springer Verlag, 2003 Kľúč.slová electric properties relativistic effects correlations Jazyk dok. angličtina Systematika 54 Anotácia The electric dipole moment and the static dipole polarizability of the hydrogen iodide molecule were studied using sophisticated correlated and relativistic methods Kategória publikačnej činnosti ADC Číslo archívnej kópie 22497 Kategória ohlasu 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.
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Názov Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties Súbež.n. Zahrnutie spriemernených spin-orbitálnych efektov nad dvojkompoentnými spinormi: pilotné výpočty atómových a molekulových vlastností Aut.údaje Miroslav Iliaš ... [et al.] Autor Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Spoluautori Kellö Vladimír (20%)
Visscher Lucas (20%)
Schimmelpfennig Berndt
Zdroj.dok. The Journal of Chemical Physics. Vol. 115, no. 21 (2001), pp. 9667-9674. - New York : American Institute of Physics, 2001 Kľúč.slová mean-field spin-orbit effects two-component spinors molecular properties Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia 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. Kategória publikačnej činnosti ADC Číslo archívnej kópie 22448 Kategória ohlasu 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.
NAKAJIMA, Takahito - HIRAO, Kimihiko. The Douglas-Kroll-Hess approach. In Chemical reviews. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 385-402.
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.
HERMANN, Andreas - FURTHMUELLER, Juergen - GAEGGELER, Heinz W. - SCHWERDTFEGER, Peter. Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114. In Physical review B. ISSN 1098-0121, 2010, vol. 82, no. 15, article no. 155116.
ZENG, Tao - FEDOROV, Dmitri G. - KLOBUKOWSKI, Mariusz. Multireference study of spin-orbit coupling in the hydrides of the 6p-block elements using the model core potential method. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 7, article no. 074102.
KNECHT, Stefan - JENSEN, Hans Jorgen Aa - FLEIG, Timo. Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 1, article no. 014108.
DOLG, Michael - CAO, Xiaoyan. Accurate relativistic small-core pseudopotentials for actinides. Energy adjustment for uranium and first applications to uranium hydride. In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 45, pp. 12573-12581.
WANG, Fan - GAUSS, Juergen. Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 16, article no. 164113.
PERNPOINTNER, Markus - HASHMI, A. Stephen K. Fully relativistic, comparative investigation of gold and platinum alkyne complexes of relevance for the catalysis of nucleophilic additions to alkynes. In Journal of chemical theory and computation. ISSN 1549-9618, 2009, vol. 5, no. 10, pp. 2717-2725.
CHIODO, Sandro G. - RUSSO, Nino. One-electron spin-orbit contribution by effective nuclear charges. In Journal of computational chemistry. ISSN 0192-8651, 2009, vol. 30, no. 5, pp. 832-839.
WANG, Fan - GAUSS, Juergen. Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 129, no. 17, article no. 174110.
WANG, Fan - GAUSS, Juergen - VAN WUELLEN, Christoph. Closed-shell coupled-cluster theory with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 129, no. 6, article no. 064113.
CHIODO, Sandro - RUSSO, Nino. Determination of spin-orbit coupling contributions in the framework of density functional theory. In Journal of computational chemistry. ISSN 0192-8651, 2008, vol. 29, no. 6, pp. 912-920.
PERALTA, J. E. - SCUSERIA, G. E. Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects. In Journal of chemical physics. ISSN 0021-9606, 2004, vol. 120, no. 13, pp. 5875-5881.
WANG, F. - LI, L. M. - LIU, W. J. A scheme for jointed two component-scalar relativistic density functional calculations of systems containing heavy elements. In Chemical journal of Chinese Universities-Chinese. ISSN 0251-0790, 2004, vol. 25, no. 2, pp. 299-303.
MATSUNAGA, N. - KOSEKI, S. - LIPKOWITZ, K. B. et al. Modeling of spin-forbidden reactions. In Reviews in computational chemistry. New York : WILEY, 2004. ISBN 0-471-44525-8, pp. 101-152.
RETEGAN, Marius - COX, Nicholas - PANTAZIS, Dimitrios A. - NEESE, Frank. A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes. In Inorganic chemistry. ISSN 0020-1669, 2014, vol. 53, no. 21, pp. 11785-11793.
KNECHT, Stefan - LEGEZA, Oers - REIHER, Markus. Communication : four-component density matrix renormalization group. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 4, article no. D41101.
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.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN and NO Aut.údaje Miroslav Medveď, Miroslav Urban, Vladimír Kellö, Geerd H. F. Diercksen Preklad názvu podnázvu : Testovanie kvality ROHF-CCSD(T) výpočtov statických polarizovateľností dvojatómových radikálov Autor Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Spoluautori Urban Miroslav
Kellö Vladimír
Diercksen Geerd H. F.
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 547, no. 1-3 (2001), pp. 219-232. - Amsterdam : Elsevier B.V., 2001 Kľúč.slová chémia - chemistry ROHF-CCSD(T) metóda radikály polarizovateľnosť Systematika 542 Kategória publikačnej činnosti ADC Kategória ohlasu RAVICHANDRAN, Lalitha - BHATTACHARYA, Debarati - VAVAL, Nayana - PAL, Sourav. Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals. In Journal of chemical sciences. ISSN 0974-3626, 2012, vol. 124, no. 1, pp. 223-232.
RAVICHANDRAN, Lalitha - VAVAL, Nayana - PAL, Sourav. Effect of triples to dipole moments in Fock-space multireference coupled cluster method. In Journal of chemical theory and computation. ISSN 1549-9618, 2011, vol. 7, no. 4, pp. 876-883.
HAMMOND, Jeff R. - DE JONG, Wibe A. - KOWALSKI, Karol. Coupled-cluster dynamic polarizabilities including triple excitations. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 22, article no. 224102.
MANOHAR, Prashant Uday - PAL, Sourav. Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory. In Chemical physics letters. ISSN 0009-2614, 2007, vol. 438, no. 4-6, pp. 321-325.
BUTYRSKII, A. M. - ZON, B. A. A quantum-defect theory of molecular electronic polarizability. In Journal of experimental and theoretical physics. ISSN 1063-7761, 2006, vol. 103, no. 3, pp. 360-364.
BOTEK, E. - CHAMPAGNE, B. Semiempirical time-dependent unrestricted Hartree-Fock approach for the determination of molecular linear and nonlinear optical properties. In Chemical physics letters. ISSN 0009-2614, 2004, vol. 387, no. 1-3, pp. 130-135.
RINKEVICIUS, Z. - TUNELL, I. - SALEK, P. - VAHTRAS, O. - AGREN, H. Restricted density functional theory of linear time-dependent properties in open-shell molecules. In Journal of chemical physics. ISSN 0021-9606, 2003, vol. 119, no. 1, pp. 34-46.
AUTSCHBACH, J. - ZIEGLER, T. Double perturbation theory : a powerful tool in computational coordination chemistry. In Coordination chemistry reviews. ISSN 0010-8545, 2003, vol. 238, pp. 83-126.
WECK, G. - MILET, A. - MOSZYNSKI, R. - KOCHANSKI, E. Role of cancellation of errors in ab initio calculations : structure and energetics of the OH- (H2O) system and electric dipole properties of the subsystems. In Journal of physical chemistry A. ISSN 1089-5639, 2002, vol. 106, no. 50, pp. 12084-12094.
DATTA, Dipayan - GAUSS, Juergen. Analytic first derivatives for a spin-adapted open-shell coupled cluster theory : evaluation of first-order electrical properties. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 10, article no. 104102.
ZEN, Andrea - TROUT, Bernhardt L. - GUIDONI, Leonardo. Properties of reactive oxygen species by quantum Monte Carlo. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 1, article no. 014305.
GUPTA, Jitendra - VAVAL, Nayana - PAL, Sourav. A lagrange multiplier approach for excited state properties through intermediate Hamiltonian formulation of Fock space multireference coupled-cluster theory. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 7, article no. 30253.
LEPLAT, Nicholas - FEDERIC, Jozef - SULKOVA, Katarina - SUDOLSKA, Maria - LOUIS, Florent - CERNUSAK, Ivan - ROSSI, Michel Jean. The kinetics of the reaction C2H5 center dot + HI> C2H6 + I-center dot over an extended temperature range (213-623 K) : experiment and modeling. In Zeitschrift fur physikalische Chemie - International journal of research in physical chemistry & chemical physics. ISSN 0942-9352, 2015, vol. 229, no. 10-12, pp. 1475-1501.
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