(Q37596303)

21 August 2017

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title

Theoretical approaches to the calculation of Raman optical activity spectra (English)

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21 August 2017

Kenneth Ruud

1

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author name string

Andreas J Thorvaldsen

series ordinal

2

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21 August 2017

publication date

1 January 2009

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21 August 2017

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21 August 2017

volume

21 Suppl 1

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21 August 2017

page(s)

E54-67

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Absolute configuration of chirally deuterated neopentane

21 August 2017

cites work

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Virtual Enantiomers as the Solution of Optical Activity's Deterministic Offset Problem

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Ab initio calculation of vibrational Raman optical activity

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Infrared and Raman vibrational optical activity: theoretical and experimental aspects

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Electronic structure calculations on workstation computers: The program system turbomole

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Raman optical activity spectra of chiral transition metal complexes

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Vibrational Raman optical activity calculations using London atomic orbitals

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Basis Set and Density Functional Dependence of Vibrational Raman Optical Activity Calculations

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Gauge‐origin independent multiconfigurational self‐consistent‐field theory for vibrational circular dichroism

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Orbital connections for perturbation-dependent basis sets

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Linear and nonlinear response functions for an exact state and for an MCSCF state

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of l-alanine

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Gauge invariant coupled cluster response theory

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Nuclear shielding constants by density functional theory with gauge including atomic orbitals

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Density-functional theory of linear and nonlinear time-dependent molecular properties

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Optical rotation studied by density-functional and coupled-cluster methods

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

trans-1,2-Dicyano-cyclopropane and other cyano-cyclopropane derivatives

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Conformational properties of the Pro-Gly motif in the D-Ala-l-Pro-Gly-D-Ala model peptide explored by a statistical analysis of the NMR, Raman, and Raman optical activity spectra

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Comparison of quantitative conformer analyses by nuclear magnetic resonance and Raman optical activity spectra for model dipeptides.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Towards Raman optical activity calculations of large molecules

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

An improved method for density functional calculations of the frequency-dependent optical rotation

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Density-functional thermochemistry. III. The role of exact exchange

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Resonance vibrational Raman optical activity: a time-dependent density functional theory approach

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Electronic circular dichroism spectra from the complex polarization propagator

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

TDHF Evaluation of the Dipole-Quadrupole Polarizability and Its Geometrical Derivatives

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Density matrix perturbation theory.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Ab initio linear scaling response theory: electric polarizability by perturbed projection.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Configuration-interaction energy derivatives in a fully variational formulation

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Solution Structures of β Peptides from Raman Optical Activity

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Demonstration of the ring conformation in polyproline by the Raman optical activity.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

DNA oligonucleotide-cis-platin binding: Ab initio interpretation of the vibrational spectra.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Proline zwitterion dynamics in solution, glass, and crystalline state

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Quantum mechanical continuum solvation models.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Theoretical Study of AqueousN-Acetyl-l-alanineN‘-Methylamide: Structures and Raman, VCD, and ROA Spectra

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Molecular Hessians for large‐scale MCSCF wave functions

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS).

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Analytic calculations of vibrational hyperpolarizabilities in the atomic orbital basis.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Interpretation of Raman and Raman optical activity spectra of a flexible sugar derivative, the gluconic acid anion

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Solvent effects on the conformational distribution and optical rotation of gamma-methyl paraconic acids and esters.

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Determination of absolute configuration using density functional theory calculation of optical rotation: chiral alkanes

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Optical Rotation Calculation of a Highly Flexible Molecule: The Case of Paraconic Acid

1 reference

https://api.crossref.org/works/10.1002%2FCHIR.20777

7 January 2021

Identifiers

DOI

10.1002/CHIR.20777

1 reference

release_fta7qrqa3nhflennv7tl33omme

21 August 2017

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/fta7qrqa3nhflennv7tl33omme

24 November 2022

mapped directly with Wikidata item

1 reference