O. Malkina

发表

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

P. Pyykkö, M. Kaupp, O. Malkina, 1998 .

Experimental and theoretical study of free radicals of L-(+)-ascorbic acid in PMMA matrix, generated under high pressure

P. Mach, A. Búcsi, O. Malkina, 2002 .

Magnetic alignment of SWCNTs decorated with Fe3O4 to enhance mechanical properties of SC-15 epoxy

V. Rangari, K. More, Jihua Chen, 2013 .

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

O. Malkina, V. G. Malkin, G. Steinebrunner, 1996 .

NUCLEAR MAGNETIC RESONANCE SHIELDING TENSORS CALCULATED WITH A SUM-OVER-STATES DENSITY FUNCTIONAL PERTURBATION THEORY

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1994 .

INFLUENCE OF INTERMOLECULAR INTERACTIONS ON THE 13C NMR SHIELDING TENSOR IN SOLID ALPHA -GLYCINE

D. Salahub, O. Malkina, V. G. Malkin, 1995 .

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

B. Roux, D. Salahub, T. Woolf, 1995 .

Calculations of NMR shielding constants beyond uncoupled density functional theory. IGLO approach

D. Salahub, O. Malkina, V. G. Malkin, 1993 .

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

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1996 .

Computations of 57Fe-NMR Chemical Shifts with the SOS-DFPT Method

M. Bühl, O. Malkina, V. G. Malkin, 1996 .

Ab Initio ECP/DFT Calculation and Interpretation of Carbon and Oxygen NMR Chemical Shift Tensors in Transition-Metal Carbonyl Complexes†

D. Salahub, M. Kaupp, O. Malkina, 1996 .

Relativistic two-component calculations of electronic g-tensors that include spin polarization.

M. Kaupp, O. Malkina, V. G. Malkin, 2005, The Journal of chemical physics.

Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions

M. Kaupp, O. Malkina, V. G. Malkin, 2009 .

ReSpect: Relativistic spectroscopy DFT program package.

K. Ruud, M. Kaupp, O. Malkina, 2020, The Journal of chemical physics.

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

M. Kaupp, O. Malkina, 1998 .

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

O. Malkina, V. G. Malkin, M. Repiský, 2010 .

Relativistic calculations of electric field gradients using the Douglas–Kroll method

O. Malkina, V. G. Malkin, I. Malkin, 2002 .

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

P. Mach, O. Malkina, V. G. Malkin, 2011, The Journal of chemical physics.

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

O. Malkina, V. G. Malkin, M. Repiský, 2010, The Journal of chemical physics.

An Evaluation of the Aromaticity of Inorganic Rings: Refined Evidence from Magnetic Properties

P. Schleyer, O. Malkina, H. Jiao, 1997 .

NMR of Transition Metal Compounds

M. Kaupp, O. Malkina, V. G. Malkin, 2002 .

The role of π‐type nonbonding orbitals for spin–orbit induced NMR chemical shifts: DFT study of 13C and 19F shifts in the series CF3IFn (n=0, 2, 4, 6)

M. Kaupp, O. Malkina, V. G. Malkin, 1999 .

Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?

B. A. Hess, B. Schimmelpfennig, M. Kaupp, 1998 .

Indirect nuclear 15N-15N scalar coupling through a hydrogen bond: dependence on structural parameters studied by quantum chemistry tools.

O. Malkina, V. G. Malkin, James R. Asher, 2013, The journal of physical chemistry. A.

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

O. Malkina, V. G. Malkin, S. Komorovsky, 2011, Physical chemistry chemical physics : PCCP.

Visualization of nuclear spin-spin coupling pathways by real-space functions.

O. Malkina, V. G. Malkin, 2003, Angewandte Chemie.

Dihydrogen contacts observed by through-space indirect NMR coupling† †Electronic supplementary information (ESI) available: Experimental procedures, spectroscopic data of all new compounds, and NMR and calculation details. See DOI: 10.1039/c8sc02859a

O. Malkina, M. Dračínský, M. Buděšínský, 2018, Chemical science.

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

M. Kaupp, O. Malkina, V. G. Malkin, 2007, The Journal of chemical physics.

Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach.

M. Kaupp, O. Malkina, V. G. Malkin, 2006, The Journal of chemical physics.

On the structure and stability of cyclic cyanoborane isomers

J. Noga, O. Malkina, I. Černušák, 2003 .

Nuclear Scalar Spin−Spin Couplings and Geometries of Hydrogen Bonds

O. Malkina, V. G. Malkin, H. Limbach, 2000 .

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

O. Malkina, S. Kirpekar, S. Smirnov, 1998 .

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

D. Salahub, L. Eriksson, O. Malkina, 1994 .

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

O. Malkina, K. Krüger, M. Potrzebowski, 1998, Solid state nuclear magnetic resonance.

Experimental and theoretical 31P and 77Se nuclear magnetic shielding tensors for bis(dineopentoxyphosphorothioyl) diselenide.

O. Malkina, V. G. Malkin, U. Haeberlen, 2000, Solid state nuclear magnetic resonance.

Chemical Shifts and Spin−Spin Coupling Constants in Me α-d-Xylopyranoside: A DFT Approach

O. Malkina, V. G. Malkin, M. Hricovíni, 2001 .

Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor.

M. Kaupp, O. Malkina, V. G. Malkin, 2006, The Journal of chemical physics.

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

M. A. Fedotov, O. Malkina, V. G. Malkin, 1996 .

Magnetic properties of Fe–Co catalysts used for carbon nanofiber synthesis

P. Rack, J. Fowlkes, O. Malkina, 2008 .

Anisotropic physical properties of SC-15 epoxy reinforced with magnetic nanofillers under uniform magnetic field

V. Rangari, O. Malkina, H. Mahfuz, 2011 .

Understanding the conformational dependence of spin-spin coupling constants: through-bond and through-space J(31P,31P) coupling in tetraphosphane-1,4-diides [M(L)x]2[P4R4].

M. Kaupp, O. Malkina, Roman Reviakine, 2005, Chemistry.

A new approximation for Slater's averaged Hartree-Fock exchange potential

G. M. Zhidomirov, O. Malkina, O. Gritsenko, 1990 .

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

O. Malkina, Peter Hrobárik, P. Zahradník, 2007 .

A Study of Through-Space and Through-Bond JPP Coupling in a Rigid Nonsymmetrical Bis(phosphine) and Its Metal Complexes.

A. Slawin, M. Bühl, O. Malkina, 2018, Inorganic chemistry.

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

M. Kaupp, O. Malkina, V. G. Malkin, 2001 .

Weak Te, Te Interactions through the Looking Glass of NMR Spin–Spin Coupling**

A. Slawin, M. Bühl, O. Malkina, 2013, Angewandte Chemie.

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel.

O. Malkina, V. G. Malkin, M. Repiský, 2015, The Journal of chemical physics.

Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties.

K. Ruud, O. Malkina, M. Repiský, 2016, Journal of chemical theory and computation.

Calculations of NMR shielding constants by uncoupled density functional theory

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1993 .

The effect of Lewis bases on the (13)c NMR of iodoalkynes.

O. Malkina, N. Goroff, Pankaj D. Rege, 2002, Journal of the American Chemical Society.

The calculation of NMR and ESR spectroscopy parameters using density functional theory

Leif A. Eriksson, Dennis R. Salahub, Olga L. Malkina, 1995 .

The hyperfine structures of small radicals from density functional calculations

D. Salahub, L. Eriksson, O. Malkina, 1994 .

Investigation of Mössbauer parameters for a set of iodine compounds using gradient‐corrected density functional theory

D. Salahub, L. Eriksson, O. Malkina, 1997 .

The DFT route to NMR chemical shifts

M. Bühl, M. Kaupp, O. Malkina, 1999, J. Comput. Chem..

Calculation of 29Si and 27Al MAS NMR Chemical Shifts in Zeolite-β Using Density Functional Theory: Correlation with Lattice Structure

D. Salahub, O. Malkina, A. Goursot, 1998 .

NMR and DFT analysis of trisaccharide from heparin repeating sequence.

O. Malkina, P. Driguez, M. Hricovíni, 2014, The journal of physical chemistry. B.

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

Bernd Schimmelpfennig, Martin Kaupp, Olga L. Malkina, 2002, J. Comput. Chem..

Distinguishing "Through-Space" from "Through-Bonds" Contribution in Indirect Nuclear Spin-Spin Coupling: General Approaches Applied to Complex JPP and JPSe Scalar Couplings.

O. Malkina, V. G. Malkin, Jean‐Cyrille Hierso, 2022, Journal of the American Chemical Society.

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

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1996 .

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

M. Kaupp, O. Malkina, V. G. Malkin, 2004, Physical chemistry chemical physics : PCCP.

Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory

Dennis R. Salahub, Martin Kaupp, Olga L. Malkina, 1995 .

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

Martin Kaupp, Olga L. Malkina, Vladimir G. Malkin, 1997 .

Density functional calculations of isotropic hyperfine coupling constants of radical cations

D. Salahub, L. Eriksson, O. Malkina, 1993 .

Calculation of spin—spin coupling constants using density functional theory

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1994 .

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

O. Malkina, V. G. Malkin, M. Repiský, 2009 .

A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation.

M. Kaupp, O. Malkina, V. G. Malkin, 2008, The Journal of chemical physics.

Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks

O. Malkina, V. G. Malkin, S. Komorovsky, 2017 .

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

M. Kaupp, O. Malkina, V. G. Malkin, 2006, Physical chemistry chemical physics : PCCP.

Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

B. Schimmelpfennig, M. Kaupp, O. Malkina, 2000 .

Quantum chemical investigation of hyperfine coupling constants on first coordination sphere water molecule of gadolinium(III) aqua complexes.

O. Yazyev, O. Malkina, V. G. Malkin, 2005, The journal of physical chemistry. A.

Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems.

K. Ruud, O. Malkina, V. G. Malkin, 2013, The journal of physical chemistry. A.

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

O. Malkina, V. G. Malkin, S. Komorovsky, 2011, The Journal of chemical physics.

Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects.

M. Kaupp, O. Malkina, V. G. Malkin, 2002, Journal of the American Chemical Society.

Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters

Martin Kaupp, Olga L. Malkina, Vladimir G. Malkin, 2002 .

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

Olga L. Malkina, Vladimir G. Malkin, Jozef Noga, 2014, J. Comput. Chem..

The PI4+ cation has an extremely large negative 31P nuclear magnetic resonance chemical shift, due to spin–orbit coupling: A quantum-chemical prediction and its confirmation by solid-state nuclear magnetic resonance spectroscopy

M. Kaupp, O. Malkina, T. Klapötke, 1999 .

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

O. Malkina, V. G. Malkin, M. Repiský, 2010, The Journal of chemical physics.

Tetraiodobutatriene: a new cumulenic carbon iodide.

O. Malkina, Pei-Hua Liu, N. Goroff, 2002, Angewandte Chemie.