Relativistic corrections to magnetic properties

No abstract is available for this paper.

• Publication year

  1999

• Venue

  Journal of Computational Chemistry

• Publication date

  1999-09-01

• Fields of study

  Physics, Computer Science

• Identifiers
  DOI 10.1002/(SICI)1096-987X(199909)20:12%3C1199::AID-JCC2%3E3.0.CO;2-8
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Effective Hamiltonians for degenerate and quasidegenerate direct perturbation theory of relativistic effects

  1999cited by this paper
• Effective Hamiltonian for near-degenerate states in relativistic direct perturbation theory. II. H2+-like systems

  1998cited by this paper
• Encyclopedia of computational chemistry

  1998cited by this paper
• RELATIVISTIC ONE-ELECTRON HAMILTONIANS 'FOR ELECTRONS ONLY' AND THE VARIATIONAL TREATMENT OF THE DIRAC EQUATION

  1997cited by this paper
• Erratum: Calculation of nuclear magnetic shieldings. X. Relativistic effects [J. Chem. Phys. 105, 3175 (1996)]

  1997cited by this paper
• Stationary direct perturbation theory of relativistic corrections.

  1996cited by this paper
• Relativistic study of nuclear magnetic shielding constants: hydrogen halides

  1996cited by this paper
• Calculation of nuclear magnetic shieldings. X. Relativistic effects

  1996cited by this paper
• Effective Hamiltonian for near-degenerate states in direct relativistic perturbation theory. I. Formalism

  1996cited by this paper
• Relativistic Hartree-Fock by means of stationary direct perturbation theory. II. Ground states of rare gas atoms

  1995cited by this paper
• SPIN-ORBIT EFFECT ON THE MAGNETIC SHIELDING CONSTANT USING THE AB INITIO UHF METHOD

  1995cited by this paper
• Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters

  1992cited by this paper
• Perturbative relativistic calculations for one-electron systems in a Gaussian basis

  1992cited by this paper
• Perturbation theory of relativistic corrections

  1990cited by this paper
• Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

  1990cited by this paper
• Perturbation theory of relativistic corrections

  1989cited by this paper
• Origin and meaning of the Fermi contact interaction

  1988cited by this paper
• Diagonalisation of the Dirac Hamiltonian as a basis for a relativistic many-body procedure

  1986cited by this paper
• Relativistic perturbation theory. I. A new perturbation approach to the Dirac equation

  1986cited by this paper
• Relativistic corrections to bound-state energies for two-fermion systems

  1984cited by this paper
• Quantum chemistry in Fock space. II. Effective Hamiltonians in Fock space

  1983cited by this paper
• On the relativistic theory of NMR chemical shifts

  1983cited by this paper
• Spectral concentration in the nonrelativistic limit

  1982cited by this paper
• Quantum chemistry in Fock space. I. The universal wave and energy operators

  1982cited by this paper
• Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities

  1982cited by this paper
• Relativistic theory of nuclear spin-spin coupling in molecules

  1977cited by this paper
• Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility

  1972cited by this paper
• Substituent effects in aromatic proton nmr spectra. III substituent effects caused by halogens.

  1969cited by this paper
• Nonrelativistic particles and wave equations

  1967cited by this paper
• On the perturbation theory of small disturbances

  1956cited by this paper
• CHEMICAL EFFECTS IN NUCLEAR MAGNETIC RESONANCE AND IN DIAMAGNETIC SUSCEPTIBILITY

  1952cited by this paper
• Magnetic shielding of nuclei in molecules

  1950cited by this paper
• The Internal Diamagnetic Field Correction in Measurements of the Proton Magnetic Moment

  1950cited by this paper
• An approximate relation between the energy levels of a particle in a field of given potential energy, calculated on the relativistic and non-relativistic theories

  1949cited by this paper
• Théorie quantique des courants interatomiques dans les combinaisons aromatiques

  1937cited by this paper

• On the relativistic effects on 19F nuclear magnetic resonance chemical shifts in the presence of iodine atoms

  2023cites this paper
• On the Utmost Importance of the Basis Set Choice for the Calculations of the Relativistic Corrections to NMR Shielding Constants

  2023cites this paper
• What Most Affects the Accuracy of 125Te NMR Chemical Shift Calculations.

  2020cites this paper
• BDF: A relativistic electronic structure program package.

  2020cites this paper
• Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant.

  2018cites this paper
• Foundations of the LRESC model for response properties and some applications

  2018cites this paper
• NMR shielding constants in group 15 trifluorides.

  2018cites this paper
• Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes.

  2017cites this paper
• Handbook of Relativistic Quantum Chemistry

  2016cites this paper
• Giant spin-orbit effects on 1H and 13C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions.

  2016cites this paper
• One-Particle Basis Sets for Relativistic Calculations

  2016cites this paper
• On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework.

  2016cites this paper
• A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes.

  2015cites this paper
• Relativistic Theories of NMR Shielding

  2015cites this paper
• Advances in relativistic molecular quantum mechanics

  2014cites this paper
• On the spin separation of algebraic two-component relativistic Hamiltonians: molecular properties.

  2014cites this paper
• Relativistic calculations of magnetic resonance parameters: background and some recent developments

  2014cites this paper
• Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor.

  2013cites this paper
• Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields.

  2012cites this paper
• Fully relativistic theories and methods for NMR parameters

  2012cites this paper
• Recent Advances in Nuclear Shielding Calculations

  2012cites this paper
• A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.

  2012cites this paper
• Analysis of Radicals by EPR

  2012cites this paper
• Exact two-component relativistic theory for NMR parameters: general formulation and pilot application.

  2012cites this paper
• Perspective: relativistic effects.

  2012cites this paper
• Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods.

  2011cites this paper
• Relativistic four-component DFT calculations of 1H NMR chemical shifts in transition-metal hydride complexes: unusual high-field shifts beyond the Buckingham-Stephens model.

  2011cites this paper
• Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes

  2010cites this paper
• Dirac–Hartree–Fock Perturbation Calculation of Magnetic Shielding Using the External Field-Dependent Restricted Magnetic Balance Condition

  2010cites this paper
• Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals.

  2010cites this paper
• Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications

  2009cites this paper
• Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches.

  2009cites this paper
• Methodological advances in theoretical spectroscopy for bio and inorganic molecules

  2009cites this paper
• Electromagnetic fields in relativistic one-particle equations

  2009cites this paper
• Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.

  2009cites this paper
• Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation.

  2009cites this paper
• Matrix formulation of direct perturbation theory of relativistic effects in a kinetically balanced basis

  2008cites this paper
• Understanding NMR J‐couplings by the theory of polarization propagators

  2008cites this paper
• Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. III. Introduction of gauge-including atomic orbitals and a finite-size nuclear model.

  2008cites this paper
• Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches.

  2007cites this paper
• Relativistic Computation of NMR Shieldings and Spin‐Spin Coupling Constants

  2007cites this paper
• Analysis of singular operators in the relativistic calculation of magnetic molecular properties

  2007cites this paper
• Four-component relativistic theory for nuclear magnetic shielding constants: the orbital decomposition approach.

  2007cites this paper
• An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation.

  2007cites this paper
• Completeness of a kinetically balanced Gaussian basis.

  2007cites this paper
• Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties.

  2006cites this paper
• Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties.

  2006cites this paper
• Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation.

  2005cites this paper
• Relativistic Effects on NMR Chemical Shifts

  2004cites this paper
• Perturbational ab initio calculations of relativistic contributions to nuclear magnetic resonance shielding tensors

  2003cites this paper
• Density functional study of lanthanide complexes (η5-C5H5)2LnX·OC4H8 (Ln=La–Lu; X=F, Cl, Br and I)

  2003cites this paper
• Direct Perturbation Theory of Relativistic Effects

  2003cites this paper
• Diamagnetism in relativistic theory

  2003cites this paper
• Double perturbation theory: A powerful tool in computational coordination chemistry

  2003cites this paper
• Chapter Seven – Post Dirac-Hartree-Fock Methods - Properties

  2002cites this paper
• Spin -spin coupling tensors as determined by experiment and computational chemistry

  2002cites this paper
• Perturbation Theory Based on Quasi-Relativistic Hamiltonians

  2002cites this paper
• Perturbation Theory of Relativistic Effects

  2002cites this paper
• Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models

  2001cites this paper