The molecular geometry of indole (original) (raw)
Combined Experimental/Theoretical Refinement of Indole Ring Geometry Using Deuterium Magnetic Resonance and ab Initio Calculations
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Journal of The American Chemical Society, 2003
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Theoretical studies of molecular structure, vibrational spectra and substitution effect on the electronic structure of indole
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The Journal of Physical Chemistry, 1995
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Gion Calzaferri
The Journal of Physical Chemistry, 1989
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4_delange_et_al_2017_Struct_Chem.pdf
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Comment on “Theoretical study of indole: protonation, indolyl radical, tautomers of indole, and its interaction with water” [Chem. Phys. 301 (2004) 61–79]
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Chemical Physics, 2004
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Ultrafast Electron Diffraction Reveals Dark Structures of the Biological Chromophore Indole
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Ferenc Bartha
Journal of Molecular Structure: THEOCHEM, 1985
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Donald Truhlar
Journal of Chemical Theory and Computation, 2007
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A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser–Parr–Pople model
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Computer Physics Communications, 2010
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Vibronic coupling in indole: I. Theoretical description of the 1La–1Lb interaction and the electronic spectrum
Leo Meerts
Physical Chemistry Chemical Physics, 2010
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A gradient-corrected density functional study of indole self-association through N–H ⋯ π hydrogen bonding
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Chemical Physics Letters, 2001
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Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide: Experiment and Theory
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Chemistry - A European Journal, 2008
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Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles
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Computational and Theoretical Chemistry, 2014
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Molecular Geometries by the Extended-HückelMolecular Orbital Method III: Band-structure calculations
Gion Calzaferri
Helvetica Chimica Acta, 1993
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A gradient-corrected density functional study of indole self-association through N–H hydrogen bonding
Ljupco Pejov
Chemical Physics Letters, 2001
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Theoretical study of the effects of solvents on energy components of indole
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Duo: A general program for calculating spectra of diatomic molecules
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Computer Physics Communications, 2016
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The dipeptide cyclic(glycyltryptophanyl) in the gas phase: A concerted action of density functional calculations, S0?S1 two-photon ionization, spectral UV/UV hole burning and laser photoelectron spectroscopy
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Physical Chemistry Chemical Physics, 2004
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A study of the orbital description of π-bonds in molecules by the FSGO method
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Journal of Molecular Structure: THEOCHEM, 2002
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Evert Baerends
The Journal of Chemical Physics, 2002
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Charles Bock
Journal of Molecular Structure, 1978
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J. Org. Chem. 2009, 74, 2780–2787.pdf
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Construction of potential curves for diatomic molecular states by the IPA method
P. Kowalczyk
Computer Physics Communications, 2000
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Molecular Modeling and Electronic Structure Calculations
Shelby Hatch
2017
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Doubly excited configurations in modified CNDO and INDO methods
Dennis Salahub
Theoretica Chimica Acta, 1971
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Geza Fogarasi
Journal of the American Chemical Society, 1992
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