Olga L. Malkina: search on Z-Library

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1

How Do Spin–Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin–Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds

Martin Kaupp, Olga L. Malkina, Vladimir G. Malkin, Pekka Pyykkö

Journal:

Chemistry - A European Journal

Year:

1998

Language:

english

File:

PDF, 191 KB

english, 1998

2

ReSpect: Relativistic spectroscopy DFT program package

Repisky, Michal, Komorovsky, Stanislav, Kadek, Marius, Konecny, Lukas, EkstrÃ¶m, Ulf, Malkin, Elena, Kaupp, Martin, Ruud, Kenneth, Malkina, Olga L., Malkin, Vladimir G.

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 4.90 MB

2020

3

Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation Theory

Malkin, Vladimir G., Malkina, Olga L., Casida, Mark E., Salahub, Dennis R.

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 1.30 MB

english, 1994

4

The DFT route to NMR chemical shifts

B�hl, Michael, Kaupp, Martin, Malkina, Olga L., Malkin, Vladimir G.

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 300 KB

english, 1999

5

Spin-orbit correction to NMR shielding constants from density functional theory

Vladimir G. Malkin, Olga L. Malkina, Dennis R. Salahub

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 715 KB

english, 1996

6

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

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 144 KB

english, 2000

7

35/37Cl NMR chemical shifts and nuclear quadrupole couplings for some small chlorine compounds: experimental and theoretical study

Martin A. Fedotov, Olga L. Malkina, Vladimir G. Malkin

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 370 KB

english, 1996

8

Interpretation of Indirect Nuclear Spin−Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals

Marek, Radek, Křístková, Anežka, Maliňáková, Kateřina, Toušek, Jaromír, Marek, Jaromír, Hocek, Michal, Malkina, Olga L., Malkin, Vladimir G.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 336 KB

english, 2010

9

Anisotropy of chemical shift and J coupling for P-31 and Se-77 in trimethyl and triphenyl phosphine selenides

Gisbert Grossmann, Marek J. Potrzebowski, Ulrich Fleischer, Kerstin Krüger, Olga L. Malkina, Wlodzimierz Ciesielski

Journal:

Solid State Nuclear Magnetic Resonance

Year:

1998

Language:

english

File:

PDF, 306 KB

english, 1998

10

Study of relativistic effects on nuclear shieldings using density-functional theory and spin–orbit pseudopotentials

Vaara, Juha, Malkina, Olga L., Stoll, Hermann, Malkin, Vladimir G., Kaupp, Martin

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 294 KB

english, 2001

11

Indirect Nuclear 15 N– 15 N Scalar Coupling through a Hydrogen Bond: Dependence on Structural Parameters Studied by Quantum Chemistry Tools

Křístková, Anežka, Asher, James R., Malkin, Vladimir G., Malkina, Olga L.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.77 MB

english, 2013

12

Scalar relativistic calculations of hyperfine coupling tensors using the Douglas?Kroll?Hess method with a finite-size nucleus model

Malkin, Elena, Malkin, Irina, Malkina, Olga L., Malkin, Vladimir G., Kaupp, Martin

Journal:

Physical Chemistry Chemical Physics

Year:

2006

Language:

english

File:

PDF, 564 KB

english, 2006

13

Acceleration of relativistic electron dynamics by means of X2C transformation: application to the calculation of non-linear optical properties

Konecny, Lukas, Kadek, Marius, Komorovsky, Stanislav, Malkina, Olga L., Ruud, Kenneth, Repisky, Michal

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 476 KB

english, 2016

14

Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals

Komorovský, Stanislav, Repiský, Michal, Malkina, Olga L., Malkin, Vladimir G.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 363 KB

english, 2010

15

Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin–spin coupling constants

Malkina, Olga L., Křístková, Anežka, Malkin, Elena, Komorovský, Stanislav, Malkin, Vladimir G.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.21 MB

english, 2011

16

The PI[sub 4][sup +] cation has an extremely large negative [sup 31]P nuclear magnetic resonance chemical shift, due to spin–orbit coupling: A quantum-chemical prediction and its confirmation by solid-state nuclear magnetic resonance spectroscopy

Kaupp, Martin, Aubauer, Christoph, Engelhardt, Günter, Klapötke, Thomas M., Malkina, Olga L.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 347 KB

english, 1999

17

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

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 445 KB

english, 2006

18

Nuclear magnetic resonance of hydrogen bonded clusters between F− and (HF)n: Experiment and theory

Ilja G. Shenderovich, Sergei N. Smirnov, Gleb S. Denisov, Vladimir A. Gindin, Nikolai S. Golubev, Anita Dunger, Rebecca Reibke, Sheela Kirpekar, Olga L. Malkina, Hans-Heinrich Limbach

Journal:

Berichte der Bunsengesellschaft für physikalische Chemie

Year:

1998

Language:

english

File:

PDF, 760 KB

english, 1998

19

Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results

Malkina, Olga L., Salahub, Dennis R., Malkin, Vladimir G.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 322 KB

english, 1996

20

The role of ?-type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of13C and19F shifts in the series CF3IFn (n=0, 2, 4, 6)

Kaupp, Martin, Malkina, Olga L., Malkin, Vladimir G.

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 246 KB

english, 1999

21

Solvent Effect on the NMR Chemical Shieldings in Water Calculated by a Combination of Molecular Dynamics and Density Functional Theory

Dr. Vladimir G. Malkin, Dr. Olga L. Malkina, Dr. Gerold Steinebrunner, Dr. Hanspeter Huber

Journal:

Chemistry - A European Journal

Year:

1996

Language:

english

File:

PDF, 699 KB

english, 1996

22

Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme

Hrdá, Marcela, Kulich, Tomáš, Repiský, Michal, Noga, Jozef, Malkina, Olga L., Malkin, Vladimir G.

Journal:

Journal of Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 626 KB

english, 2014

23

Reaction of Iodoform and Isopropyl Grignard Reagent Revisited

Hoffmann, Reinhard W., Müller, Michael, Menzel, Karsten, Gschwind, Ruth, Schwerdtfeger, Peter, Malkina, Olga L., Malkin, Vladimir G.

Journal:

Organometallics

Year:

2001

Language:

english

File:

PDF, 60 KB

english, 2001

24

Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure

Malkin, Elena, Repiský, Michal, Komorovský, Stanislav, Mach, Pavel, Malkina, Olga L., Malkin, Vladimir G.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 135 KB

english, 2011

25

Energy anisotropy as a function of the direction of spin magnetization for a doublet system

Cherry, Peter J., Malkin, Vladimir G., Malkina, Olga L., Asher, James R.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 896 KB

english, 2016

26

Visualization of Nuclear Spin–Spin Coupling Pathways by Real-Space Functions

Olga L. Malkina, Vladimir G. Malkin

Journal:

Angewandte Chemie International Edition

Year:

2003

Language:

english

File:

PDF, 130 KB

english, 2003

27

Influence of Intermolecular Interactions on the 13C NMR Shielding Tensor in Solid .alpha.-Glycine

Malkin, Vladimir G., Malkina, Olga L., Salahub, Dennis R.

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 327 KB

english, 1995

28

Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study

Kaupp, Martin, Malkin, Vladimir G., Malkina, Olga L., Salahub, Dennis R.

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 296 KB

english, 1995

29

Visualization of Electron Paramagnetic Resonance Hyperfine Structure Coupling Pathways

Malkin, Vladimir G., Malkina, Olga L., Zhidomirov, Georgy M.

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 1.74 MB

english, 2017

30

Diselenadiphosphetandiselenide und Triselenadiphospholandiselenide – Synthese und Charakterisierung mittels 31P- und 77Se-Festkörper-NMRSpektroskopie

Gisbert Großmann, Gisela Ohms, Kerstin Krüger, Konstantin Karaghiosoff, Klaus Eckstein, Josef Hahn, Andreas Hopp, Olga L. Malkina, Peter Hrobarik

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2001

File:

PDF, 207 KB

2001

31

The impact of the π-electron conjugation on 15N, 13C and 1H NMR chemical shifts in push–pull benzothiazolium salts. Experimental and theoretical study

Peter Hrobárik, Branislav Horváth, Ivica Sigmundová, Pavol Zahradník, Olga L. Malkina

Journal:

Magnetic Resonance in Chemistry

Year:

2007

Language:

english

File:

PDF, 319 KB

english, 2007

32

Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework

Michal Repiský, Stanislav Komorovský, Elena Malkin, Olga L. Malkina, Vladimir G. Malkin

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 173 KB

english, 2010

33

g Tensor and Spin Density of the Modified Tyrosyl Radical in Galactose Oxidase: A Density Functional Study

Kaupp, Martin, Gress, Tobias, Reviakine, Roman, Malkina, Olga L., Malkin, Vladimir G.

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 149 KB

english, 2003

34

Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?

Malkina, Olga L., Komorovský, Stanislav, Visscher, Lucas, Malkin, Vladimir G.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 459 KB

english, 2011

35

Calculation of spin—spin coupling constants using density functional theory

Vladimir G. Malkin, Olga L. Malkina, Dennis R. Salahub

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 734 KB

english, 1994

36

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.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 524 KB

english, 2002

37

Effect of rotation and vibration on nuclear magnetic resonance chemical shifts: Density functional theory calculations

Cromp, Benoit, Carrington, Tucker, Salahub, Dennis R., Malkina, Olga L., Malkin, Vladimir G.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 355 KB

english, 1999

38

Density functional analysis of [sup 13]C and [sup 1]H chemical shifts and bonding in mercurimethanes and organomercury hydrides: The role of scalar relativistic, spin-orbit, and substituent effects

Kaupp, Martin, Malkina, Olga L.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 465 KB

english, 1998

39

The calculation of [sup 17]O chemical shielding in transition metal oxo complexes. I. Comparison of DFT and ab initio approaches, and mechanisms of relativity-induced shielding

Kaupp, Martin, Malkina, Olga L., Malkin, Vladimir G.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 481 KB

english, 1997

40

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

Martin Kaupp, Roman Reviakine, Olga L. Malkina, Alexei Arbuznikov, Bernd Schimmelpfennig, Vladimir G. Malkin

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 120 KB

english, 2002

41

The backbone 15N chemical shift tensor of the gramicidin channel. A molecular dynamics and density functional study

Thomas B. Woolf, Vladimir G. Malkin, Olga L. Malkina, Dennis R. Salahub, Benoît Roux

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 709 KB

english, 1995

42

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.

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 86 KB

english, 1997

43

Nuclear Scalar Spin−Spin Couplings and Geometries of Hydrogen Bonds

Benedict, Hans, Shenderovich, Ilja G., Malkina, Olga L., Malkin, Vladimir G., Denisov, Gleb S., Golubev, Nikolai S., Limbach, Hans-Heinrich

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 166 KB

english, 2000

44

Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems

Komorovsky, Stanislav, Repisky, Michal, Ruud, Kenneth, Malkina, Olga L., Malkin, Vladimir G.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.01 MB

english, 2013

45

The Effect of Lewis Bases on the 13 C NMR of Iodoalkynes

Rege, Pankaj D., Malkina, Olga L., Goroff, Nancy S.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 36 KB

english, 2002

46

Interpretation of Indirect Nuclear Spin—Spin Coupling Constants

Olga L. Malkina

Journal:

Year:

2005

File:

PDF, 8 KB

2005

47

The effects of nonlocal gradient corrections in density functional calculations of hydrocarbon radical hyperfine structures

Leif A. Eriksson, Vladimir G. Malkin, Olga L. Malkina, Dennis R. Salahub

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 1.02 MB

english, 1994

48

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: Validation on 3d metallocenes

Hrobárik, Peter, Reviakine, Roman, Arbuznikov, Alexei V., Malkina, Olga L., Malkin, Vladimir G., Köhler, Frank H., Kaupp, Martin

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1.09 MB

english, 2007

49

Comment on ‘‘Density functional calculation of nuclear magnetic resonance chemical shifts’’ [J. Chem. Phys. 102 , 2806 (1995)]

Malkin, Vladimir G., Malkina, Olga L., Salahub, Dennis R.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 258 KB

english, 1996

50

Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework

Michal Repiský, Stanislav Komorovský, Olga L. Malkina, Vladimir G. Malkin

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 274 KB

english, 2009

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