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List of works by Juha Vaara

13C NMR spectroscopy of methane adsorbed in SAPO-11 molecular sieve

13C−13C Spin−Spin Coupling Tensors in Benzene As Determined Experimentally by Liquid Crystal NMR and Theoretically by ab Initio Calculations

scientific article published in 1996

14N and2H NMR Study of the Mesophases of Cetyltrimethylammonium Bromide in Formamide

19F spin–spin coupling in peri-difluoronaphthalene

scientific article published on 01 April 2009

1H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study

scientific article published on 06 April 2015

1H chemical shifts in nonaxial, paramagnetic chromium(III) complexes — Application of novel pNMR shift theory

A London-type formula for the dispersion interactions of endohedral A@B systems

article

Ab initio paramagnetic NMR shifts via point-dipole approximation in a large magnetic-anisotropy Co(ii) complex

scientific article published on 01 September 2018

Application of self-organizing maps in conformational analysis of lipids

scientific article published in February 2001

Au32: A 24-Carat Golden Fullerene

scientific article published on 01 May 2004

Benzene at 1GHz. Magnetic field-induced fine structure

scientific article published on 24 June 2015

Brownian Translational Dynamics on a Flexible Surface: Nuclear Spin Relaxation of Fluid Membrane Phases

Calculation of binary magnetic properties and potential energy curve in xenon dimer: Second virial coefficient of 129Xe nuclear shielding

scientific article published on 01 September 2004

Calculation of isotropic Compton profiles with Gaussian basis sets

scientific article published on 31 January 2011

Calculations of nuclear magnetic shielding in paramagnetic molecules

Calculations of nuclear quadrupole coupling in noble gas–noble metal fluorides: Interplay of relativistic and electron correlation effects

scientific article published on 01 November 2006

Carbon and proton shielding tensors in methyl halides

scientific article published on 27 January 2010

Characteristic spectral patterns in the carbon-13 nuclear magnetic resonance spectra of hexagonal and crenellated graphene fragments

scientific article published on 7 May 2014

Characteristic spin-orbit induced 1H(CH2) chemical shifts upon deprotonation of group 9 polyamine aqua and alcohol complexes

scientific article published in August 2009

Charge localization in alcohol isomers studied by Compton scattering.

scientific article published in January 2009

Chemical Shift in Paramagnetic Systems

Chemical distinction by nuclear spin optical rotation

scientific article published on 5 October 2010

Chemical shift extremum of 129Xe(aq) reveals details of hydrophobic solvation.

scientific article

Comment on “Calculation of nuclear magnetic shieldings using an analytically differentiated relativistic shielding formula” [J. Chem. Phys. 123, 114102 (2005)]

article

Communication: nuclear quadrupole moment-induced Cotton-Mouton effect in noble gas atoms

scientific article published in November 2013

Computational and experimental study of NMR relaxation of quadrupolar noble gas nuclei in organic solvents

Constant-pressure simulations of Gay–Berne liquid-crystalline phases in cylindrical nanocavities

scientific article published on 16 July 2013

Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni(II).

scientific article

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

scientific article published in 2000

Density Functional Calculations of3He Chemical Shift in Endohedral Helium Fullerenes: Neutral, Anionic, and Di-Helium Species

scientific article published on 01 November 2006

Density Functional Theory Calculations of Electron Paramagnetic Resonance Parameters of a Nitroxide Spin Label in Tissue Factor and Factor VIIa Protein Complex

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

scientific article published in March 2002

Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules

scientific article published on 01 November 2005

Direct magnetic-field dependence of NMR chemical shift

scientific article published on 14 April 2020

Dynamics and magnetic resonance properties of Sc3C2@C80 and its monoanion.

scientific article published on 21 October 2008

Effect of correlating core orbitals in calculations of nuclear spin–spin couplings

Effect of molecular size on the parity-non-conserving contributions to the nuclear magnetic resonance shielding constant

Effects of two double bonds on the hydrocarbon interior of a phospholipid bilayer

Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization

Electron correlation and relativistic effects in the secondary NMR isotope shifts of CSe2.

scientific article published in October 2013

Electron spin resonance parameters of bulk oxygen vacancy in semiconducting tin dioxide

scholarly article in Physical Review B, vol. 81 no. 23, June 2010

Experimental and First-Principles NMR Analysis of Pt(II) Complexes With O,O'-Dialkyldithiophosphate Ligands

scientific article published on 30 September 2016

Experimental and TheoreticalabInitioStudy of the13C−13C Spin−Spin Coupling and1H and13C Shielding Tensors in Ethane, Ethene, and Ethyne

scientific article published in 1998

Experimental and quantum-chemical determination of the2H quadrupole coupling tensor in deuterated benzenes

scientific article published on 04 December 2006

Exploring new 129Xe chemical shift ranges in HXeY compounds: hydrogen more relativistic than xenon

scientific article published on 10 July 2012

Exploring the Stability of Golden Fullerenes

Faraday Rotation in Graphene Quantum Dots: Interplay of Size, Perimeter Type, and Functionalization

Ferrocene-like iron bis(dicarbollide), [3-FeIII-(1,2-C2B9H11)2]−. The first experimental and theoretical refinement of a paramagnetic 11B NMR spectrum

scientific article published on 13 May 2010

Fully Relativistic Calculations of Faraday and Nuclear Spin-Induced Optical Rotation in Xenon

scientific article published on 2 December 2011

Inequivalence of single CHa and CHb methylene bonds in the interior of a diunsaturated lipid bilayer from a molecular dynamics simulation

article

Intrinsic Magnetism in Tin Dioxide

Isotope and temperature effects on the 13C and 77Se nuclear shielding in carbon diselenide

Laser-induced nuclear magnetic resonance splitting in hydrocarbons

scientific article

Laser-induced splittings in the nuclear magnetic resonance spectra of the rare gas atoms

Leading-order relativistic effects on nuclear magnetic resonance shielding tensors

scientific article published on 01 March 2005

Liquid-state paramagnetic relaxation from first principles

Magnetic Couplings in the Chemical Shift of Paramagnetic NMR

scientific article published on 03 September 2015

Magnetic Properties of Ni2+(aq) from First Principles

scientific article published on 30 August 2011

Magnetic field dependence of nuclear magnetic shielding in closed-shell atomic systems

Magnetic field-induced nuclear quadrupole coupling in atomic 131Xe

Magnetic-Field-Induced Quadrupole Splitting in Gaseous and LiquidX131eNMR: Quadratic and Quartic Field Dependence

scientific article published in Physical Review Letters

Magnetic-field-induced quadrupole coupling in the nuclear magnetic resonance of noble-gas atoms and molecules

Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters

scientific article published on 01 February 2007

NMR Properties of Formamide: A First Principles and Experimental Study

NMR Properties of Formamide: A First Principles and Experimental Study

NMR tensors in planar hydrocarbons of increasing size

scientific article published on 7 November 2009

Nuclear Magnetic Resonance Chemical Shift in an Arbitrary Electronic Spin State

scientific article published in Physical Review Letters

Nuclear magnetic resonance chemical shifts and quadrupole couplings for different hydrogen-bonding cases occurring in liquid water: a computational study

scientific article

Nuclear magnetic resonance parameters in water dimer

Nuclear magnetic resonance parameters of atomic xenon dissolved in Gay-Berne model liquid crystal

scientific article published on 21 March 2007

Nuclear magnetic resonance predictions for graphenes: concentric finite models and extrapolation to large systems

scientific article published on 01 April 2013

Nuclear magnetic shielding and quadrupole coupling tensors in liquid water: a combined molecular dynamics simulation and quantum chemical study

scientific article published in September 2004

Nuclear quadrupole moment-induced Cotton-Mouton effect in molecules

scientific article published on 01 January 2014

Nuclear spin circular dichroism

scientific article published on 01 April 2014

Nuclear spin circular dichroism in fullerenes: a computational study

scientific article published on 01 December 2014

Nuclear spin optical rotation and Faraday effect in gaseous and liquid water

scientific article

Nuclear spin relaxation due to chemical shift anisotropy of gas-phase 129Xe ⬇️

scientific article published on June 27, 2011

Nuclear spin-induced Cotton-Mouton effect in molecules

scientific article published in May 2013

Nuclear spin-spin coupling anisotropy in the van der Waals-bonded 129Xe dimer

scientific article published on 7 June 2013

Nuclear spin-spin coupling in a van der Waals-bonded system: Xenon dimer

scientific article published on 01 March 2013

Nuclear-spin-induced cotton-mouton effect in a strong external magnetic field

scientific article

Observation of Optical Chemical Shift by Precision Nuclear Spin Optical Rotation Measurements and Calculations

scientific article published on 18 January 2013

Pairwise additivity in the nuclear magnetic resonance interactions of atomic xenon

scientific article published on 20 February 2009

Paramagnetic Enhancement of Nuclear Spin-Spin Coupling

scientific article published on 19 January 2017

Paramagnetic Pyrazolylborate Complexes Tp2M and Tp*2M: 1H, 13C, 11B, and 14N NMR Spectra and First-Principles Studies of Chemical Shifts

scientific article published on 19 June 2020

Perturbational ab initio calculations of relativistic contributions to nuclear magnetic resonance shielding tensors

Perturbational calculations of parity-violating effects in nuclear-magnetic-resonance parameters

scientific article published in August 2005

Perturbational relativistic theory of electron spin resonance g-tensor

scientific article published on 01 July 2004

Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles

scientific article published on 26 October 2016

Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors

Ratcheting rotation or speedy spinning: EPR and dynamics of Sc3C2@C80

scientific article published on 01 August 2017

Relativistic Approximations to Paramagnetic NMR Chemical Shift and Shielding Anisotropy in Transition Metal Systems

scientific article published on 21 June 2017

Relativistic Spin−Orbit Coupling Effects on Secondary Isotope Shifts of13C Nuclear Shielding in CX2(X = O, S, Se, Te)

scientific article published on 01 March 2002

Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer

scientific article published on 01 October 2007

Relativistic effects on group-12 metal nuclear shieldings

scientific article published on 20 October 2011

Relativistic heavy-atom effects on heavy-atom nuclear shieldings

scientific article published on 01 November 2006

Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases He–Rn: A way to absolute nuclear magnetic resonance shielding scales

Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations

scientific article published on 02 April 2020

Rovibrational effects on NMR shieldings in a heavy-element system: XeF2

scientific article published on 01 December 2012

Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new 17O absolute shielding scale

Solvation Structure and Dynamics of Ni(2+)(aq) from First Principles

scientific article

Solvation chemical shifts of perylenic antenna molecules from molecular dynamics simulations

scientific article published on 01 October 2014

Solvation structure and dynamics of Ni2+(aq) from a polarizable force field

article

Spin Doublet Point Defects in Graphenes: Predictions for ESR and NMR Spectral Parameters

scientific article published on 01 August 2015

Spin dynamics simulation of electron spin relaxation in Ni²⁺(aq).

scientific article published on July 2014

Spin–spin coupling tensors as determined by experiment and computational chemistry

article published in 2002

Spin–spin coupling tensors by density-functional linear response theory

Spin−Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin−Orbit Operators

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

Surface relaxation of the (100) face of wurtzite CdS

Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic properties

scientific article

Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: chemical shifts and nuclear quadrupole couplings in HXeCCH.

scientific article published on December 2007

Theory and computation of nuclear magnetic resonance parameters

scientific article published on 06 July 2007

Toward Calculations of the129Xe Chemical Shift in Xe@C60at Experimental Conditions: Relativity, Correlation, and Dynamics

article

Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations

scientific article

Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects

scientific article published on 29 March 2010

Xe129 adsorbed in AlPO4-11 molecular sieve: Molecular dynamics simulation of adsorbate dynamics and NMR chemical shift

article

Xe129 chemical shift by the perturbational relativistic method: Xenon fluorides

scientific article published on 01 August 2007

Xenon NMR of liquid crystals confined to cylindrical nanocavities: a simulation study

scientific article published on 01 March 2015

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