Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling.

No abstract is available for this paper.

• Publication year

  2008

• Venue

  Journal of Chemical Physics

• Publication date

  2008-09-11

• Fields of study

  Medicine, Physics, Chemistry

• Identifiers
  DOI 10.1063/1.2976568PMID 19044906
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• First-principles calculations of magnetic circular dichroism spectra.

  2008cited by this paper
• Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms.

  2008cited by this paper
• Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms.

  2008cited by this paper
• Theoretical determination of the excited states and of g-factors of the Creutz-Taube ion, [(NH3)5-Ru-pyrazine-Ru-(NH3)5]5+.

  2007cited by this paper
• A practical guide to magnetic circular dichroism spectroscopy

  2007cited by this paper
• Formulation of magnetically perturbed time-dependent density functional theory.

  2007cited by this paper
• Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms.

  2006cited by this paper
• Numerical Mathematics (Texts in Applied Mathematics)

  2006cited by this paper
• Magnetic circular dichroism and absorption spectra of phosphinidene in noble-gas matrices.

  2005cited by this paper
• Ab initio calculation of the C/D ratio of magnetic circular dichroism.

  2005cited by this paper
• Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential.

  2004cited by this paper
• Magneto-optical investigations of imidogen in inert-gas matrices

  2004cited by this paper
• Recent applications of MCD spectroscopy to metalloenzymes.

  2003cited by this paper
• Chemistry with ADF

  2001cited by this paper
• Magnetic circular dichroism of symmetry and spin forbidden transitions of high-spin metal ions

  2000cited by this paper
• Geometric and electronic structure/function correlations in non-heme iron enzymes.

  2000cited by this paper
• Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules

  2000cited by this paper
• The electric dipole moment of the Ar2–OCX (X=O,S) complexes

  1999cited by this paper
• Implementation of time-dependent density functional response equations

  1999cited by this paper
• Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character

  1999cited by this paper
• MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S >/= (1)/(2). Applications to S = (1)/(2) and S = (5)/(2).

  1999cited by this paper
• A novel, general method of analyzing magnetic circular dichroism spectra and magnetization curves of high-spin metal ions: Application to the protein oxidized rubredoxin, Desulfovibrio gigas

  1999cited by this paper
• Geometry optimizations in the zero order regular approximation for relativistic effects.

  1999cited by this paper
• Towards an order

  1998cited by this paper
• Magnetic Circular Dichroism and Absorption Spectra of the NH Radical in an Argon Matrix

  1998cited by this paper
• Weak Temperature Dependence in the Magnetic Circular Dichroism of Matrix-Isolated Copper Phthalocyanine

  1997cited by this paper
• The zero order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules.

  1996cited by this paper
• Magnetic circular dichroism spectroscopy as a probe of the geometric and electronic structure of non-heme ferrous enzymes

  1995cited by this paper
• Time-Dependent Density Functional Response Theory for Molecules

  1995cited by this paper
• Relativistic total energy using regular approximations

  1994cited by this paper
• Relativistic regular two‐component Hamiltonians

  1993cited by this paper
• Molecular Spectra and Molecular Structure

  1992cited by this paper
• Precise density-functional method for periodic structures.

  1991cited by this paper
• Numerical Recipes: FORTRAN

  1990cited by this paper
• Relativistic effects in structural chemistry

  1988cited by this paper
• The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration

  1988cited by this paper
• Density-functional exchange-energy approximation with correct asymptotic behavior.

  1988cited by this paper
• Erratum: Voltage-dependent scanning-tunneling microscopy of a crystal surface: Graphite

  1986cited by this paper
• Density-functional approximation for the correlation energy of the inhomogeneous electron gas.

  1986cited by this paper
• Group theory in spectroscopy : with applications to magnetic circular dichroism

  1983cited by this paper
• Magnetic Circular Dichroism

  1974cited by this paper
• Electron spin resonance : theory and applications

  1973cited by this paper
• Semiempirical molecular orbital studies of phthalocyanines

  1972cited by this paper
• Magnetic circular dichroism of the tetrachlorocobaltate ion

  1969cited by this paper
• Magnetic circular dichroism and the assignment of charge transfer transitions in tetrahalide complexes

  1969cited by this paper
• Magnetic Circular Dichroism in Tetrahalo Cobaltate Ions

  1966cited by this paper
• Magnetic Optical Activity

  1966cited by this paper
• Dispersion of the Faraday Effect in CoCl4

  1965cited by this paper
• Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules

  1939cited by this paper

• The Amsterdam Modeling Suite.

  2025cites this paper
• Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields.

  2022cites this paper
• Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence.

  2020cites this paper
• Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions.

  2019cites this paper
• Vibrational Control of Covalency Effects Related to the Active Sites of Molybdenum Enzymes.

  2018cites this paper
• Derivation and application of response functions for nonlinear absorption and dichroisms

  2018cites this paper
• Orbital magneto-optical response of periodic insulators from first principles

  2018cites this paper
• Magnetic circular dichroism of UCl6- in the ligand-to-metal charge-transfer spectral region.

  2017cites this paper
• Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene-Oxoiron(IV) Complex.

  2016cites this paper
• Time Dependent Density Functional Theory Study of Magnetic Circular Dichroism Spectra of Gold Clusters Au9(PH3)83+ and Au9(PPh3)83.

  2016cites this paper
• Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes

  2015cites this paper
• Magnetic circular dichroism of porphyrin lanthanide M3+ complexes.

  2014cites this paper
• Magnetic circular dichroism and electronic structure of [Re2X4(PMe3)4]+ (X = Cl, Br).

  2014cites this paper
• Photodissociation Spectroscopy of Anionic Transition Metal Complexes

  2013cites this paper
• Theoretical description of the optical properties of nanostructures within time dependent density functional theory

  2013cites this paper
• Theoretical studies of the active-site structure, spectroscopic and thermodynamic properties, and reaction mechanism of multicopper oxidases

  2013cites this paper
• Ab initio calculation of magnetic circular dichroism

  2012cites this paper
• Recent Applications of MCD Spectroscopy to Porphyrinoids

  2012cites this paper
• Magnetic circular dichroism spectrum of the molybdenum(V) complex [Mo(O)Cl3dppe]: C-term signs and intensities for multideterminant excited doublet states.

  2012cites this paper
• Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

  2012cites this paper
• Synthesis, characterization, MCD spectroscopy, and TD-DFT calculations of copper-metalated nonperipherally substituted octaoctyl derivatives of tetrabenzotriazaporphyrin, cis- and trans-tetrabenzodiazaporphyrin, tetrabenzomonoazaporphyrin, and tetrabenzoporphyrin.

  2012cites this paper
• Computational investigations of the spectroscopy, vibronic coupling, and photo(stereo)chemistry in inorganic systems

  2012cites this paper
• 8.27 Spectroscopic Analysis: Ab initio Calculation of Chiroptical Spectra

  2012cites this paper
• Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S > 1/2 molecules

  2012cites this paper
• Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules.

  2011cites this paper
• First principle simulation of the temperature dependent magnetic circular dichroism of a trinuclear copper complex in the presence of zero field splitting.

  2011cites this paper
• Magnetic circular dichroism and absorption spectra of methylidyne in a krypton matrix.

  2011cites this paper
• Applications of Magnetic Circular Dichroism for Studies of Organic Molecules

  2011cites this paper
• Comparison of standard and damped response formulations of magnetic circular dichroism.

  2011cites this paper
• Density functional theory study of the electron paramagnetic resonance parameters and the magnetic circular dichroism spectrum for model compounds of dimethyl sulfoxide reductase.

  2010cites this paper
• Magnetic circular dichroism in real-time time-dependent density functional theory.

  2010cites this paper
• A magnetic and electronic circular dichroism study of azurin, plastocyanin, cucumber basic protein, and nitrite reductase based on time-dependent density functional theory calculations.

  2010cites this paper
• Magnetic circular dichroism spectroscopy as a probe of the structures of the metal sites in metalloproteins.

  2010cites this paper
• Calculation of Magnetic Circular Dichroism Spectra With Time-Dependent Density Functional Theory

  2010cites this paper
• Density functional theory study of the magnetic circular dichroism spectra of molybdenyl complexes.

  2010cites this paper
• Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT)

  2009cites this paper
• Magnetic circular dichroism spectrum of plastocyanin by calculation.

  2009cites this paper
• A theoretical study of the magnetic circular dichroism spectrum for sulfite oxidase based on time-dependent density functional theory.

  2009cites this paper
• Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes.

  2009cites this paper