Chemical Shifts and Spin−Spin Coupling Constants in Me α-d-Xylopyranoside: A DFT Approach
Malkina, O. L, Hricovíni, M, Bízik, F, Malkin, V. G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.10.2001)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.10.2001)
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Journal Article
Calculation of NMR Chemical Shifts and Spin−Spin Coupling Constants in the Monosaccharide Methyl-β-d-xylopyranoside Using a Density Functional Theory Approach
Hricovíni, M, Malkina, O. L, Bízik, F, Nagy, L. Turi, Malkin, V. G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.12.1997)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.12.1997)
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Journal Article
Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?
Malkina, O.L., Schimmelpfennig, B., Kaupp, M., Hess, B.A., Chandra, P., Wahlgren, U., Malkin, V.G.
Published in Chemical physics letters (30.10.1998)
Published in Chemical physics letters (30.10.1998)
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Anisotropy of chemical shift and J coupling for P-31 and Se-77 in trimethyl and triphenyl phosphine selenides
Grossmann, Gisbert, Potrzebowski, Marek J., Fleischer, Ulrich, Krüger, Kerstin, Malkina, Olga L., Ciesielski, Wlodzimierz
Published in Solid state nuclear magnetic resonance (01.11.1998)
Published in Solid state nuclear magnetic resonance (01.11.1998)
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An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic Properties
Schleyer, Paul von Ragué, Jiao, Haijun, Hommes, Nicolaas J. R. van Eikema, Malkin, Vladimir G, Malkina, Olga L
Published in Journal of the American Chemical Society (24.12.1997)
Published in Journal of the American Chemical Society (24.12.1997)
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The DFT route to NMR chemical shifts
Bühl, Michael, Kaupp, Martin, Malkina, Olga L., Malkin, Vladimir G.
Published in Journal of computational chemistry (15.01.1999)
Published in Journal of computational chemistry (15.01.1999)
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Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators
Kaupp, Martin, Reviakine, Roman, Malkina, Olga L., Arbuznikov, Alexei, Schimmelpfennig, Bernd, Malkin, Vladimir G.
Published in Journal of computational chemistry (01.06.2002)
Published in Journal of computational chemistry (01.06.2002)
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Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators
Malkina, Olga L, Vaara, Juha, Schimmelpfennig, Bernd, Munzarová, Markéta, Malkin, Vladimir G, Kaupp, Martin
Published in Journal of the American Chemical Society (27.09.2000)
Published in Journal of the American Chemical Society (27.09.2000)
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Quantum Chemical Investigation of Hyperfine Coupling Constants on First Coordination Sphere Water Molecule of Gadolinium(III) Aqua Complexes
Yazyev, Oleg V, Helm, Lothar, Malkin, Vladimir G, Malkina, Olga L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.12.2005)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.12.2005)
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Scalar relativistic calculations of hyperfine coupling tensors using the Douglas–Kroll–Hess method
Malkin, Irina, Malkina, Olga L., Malkin, Vladimir G., Kaupp, Martin
Published in Chemical physics letters (01.10.2004)
Published in Chemical physics letters (01.10.2004)
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Density Functional Calculations of Electronic g-Tensors for Semiquinone Radical Anions. The Role of Hydrogen Bonding and Substituent Effects
Kaupp, Martin, Remenyi, Christian, Vaara, Juha, Malkina, Olga L, Malkin, Vladimir G
Published in Journal of the American Chemical Society (20.03.2002)
Published in Journal of the American Chemical Society (20.03.2002)
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Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor
Komorovský, Stanislav, Repiský, Michal, Malkina, Olga L, Malkin, Vladimir G, Malkin, Irina, Kaupp, Martin
Published in The Journal of chemical physics (28.02.2006)
Published in The Journal of chemical physics (28.02.2006)
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