(Q48433391)

11 February 2018

title

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

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11 February 2018

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1

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11 February 2018

Kenneth Ruud

series ordinal

2

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11 February 2018

Markus Reiher

object named as

Markus Reiher

series ordinal

3

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publication date

1 October 2006

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11 February 2018

published in

ChemPhysChem

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11 February 2018

volume

7

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11 February 2018

issue

10

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11 February 2018

page(s)

2189-2196

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11 February 2018

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

cites work

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

Raman optical activity comes of age

21 January 2018

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

A new perspective on beta-sheet structures using vibrational Raman optical activity: from poly(L-lysine) to the prion protein

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

A study of alpha-helix hydration in polypeptides, proteins, and viruses using vibrational raman optical activity

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Can One Derive the Conformational Preference of a β-Peptide from Its CD Spectrum?

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Circular dichroism spectra of β-peptides: sensitivity to molecular structure and effects of motional averaging

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Absolute Configuration of Bromochlorofluoromethane from Experimental and Ab Initio Theoretical Vibrational Raman Optical Activity

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Ab initio calculation of vibrational Raman optical activity

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Vibrational raman optical activity as a mean for revealing the helicity of oligosilanes: a quantum chemical investigation

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Towards Raman optical activity calculations of large molecules

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Structural characterization of alpha-helices of implicitly solvated poly-alanine.

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Increasing sequence length favors alpha-helix over 3(10)-helix in alanine-based peptides: evidence for a length-dependent structural transition

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Quantum chemical calculation of vibrational spectra of large molecules?Raman and IR spectra for Buckminsterfullerene

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Vibrational Raman optical activity calculations using London atomic orbitals

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600391

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%2FCPHC.200600391

7 January 2021

Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Vibrational center-ligand couplings in transition metal complexes

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Gradient-based direct normal-mode analysis.

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Comment on “Gradient-based direct normal-mode analysis” [J. Chem. Phys. 122, 184106 (2005)]

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

All-Atom Calculation of the Normal Modes of Bacteriorhodopsin Using a Sliding Block Iterative Diagonalization Method.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Chirality-Induced Switch in Hydrogen-Bond Topology: Tetrameric Methyl Lactate Clusters in the Gas Phase

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

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

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Conformational flexibility of L-alanine zwitterion determines shapes of Raman and Raman optical activity spectral bands

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Density-functional exchange-energy approximation with correct asymptotic behavior

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

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

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Molden: a pre- and post-processing program for molecular and electronic structures.

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https://api.crossref.org/works/10.1002%2FCPHC.200600391

7 January 2021

Identifiers

DOI

10.1002/CPHC.200600391

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11 February 2018

PubMed ID

16941557

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11 February 2018