Search results
Title Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems Author info Miroslav Medveď, Alex Iglesias-Reguant ... [et al.] Author Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Co-authors Iglesias-Reguant Alex (10%)
Reis Heribert (10%)
Góra Robert W. (10%)
Luis Josep M. (15%)
Zaleśny Robert 1977- (30%)
Source document Physical Chemistry Chemical Physics. Vol. 22, no. 7 (2020), pp. 4225-4234. - Londýn : The Royal Society of Chemistry (RSC), 2020 Keywords variation partitioning nonlinear optical properties molecular properties Form. Descr. články - journal articles Language English Country Great Britian URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 49595 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
article
Title Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory Par.title Výpočty molekulových magnetizovateľností nezávislých od kalibračného počiatku v rámci štvorkomponentnej relativistickej teórie Author info Miroslav Iliaš ... [et al.] Author Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
Co-authors Jensen Hans Jorgen Aagaard (5%)
Bast Radovan (5%)
Saue Trond (15%)
Source document Molecular Physics. Vol. 111, no. 9-11 (2013), pp. 1373-1381. - Abingdon : Taylor & Francis Group, 2013 Keywords molecular properties magnetic properties of substances molecular magnetisabilities relativistic effects atómové orbitály - atomic orbitals Language English Country France systematics 54 Annotation 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 Public work category ADC No. of Archival Copy 26503 Repercussion category 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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
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.
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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised