T
Tom Sundius
Researcher at University of Helsinki
Publications - 61
Citations - 2659
Tom Sundius is an academic researcher from University of Helsinki. The author has contributed to research in topics: Raman spectroscopy & Density functional theory. The author has an hindex of 17, co-authored 58 publications receiving 2337 citations. Previous affiliations of Tom Sundius include Technical University of Denmark & Saint Petersburg State University.
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Scaling of ab initio force fields by MOLVIB
TL;DR: In this paper, a new version of MOLVIB, a program for vibrational force field calculations, has recently been prepared, which is now possible to perform scale factor calculations according to several methods, which are described.
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Molvib - A flexible program for force field calculations
TL;DR: MOLVIB as discussed by the authors is a Fortran program for classical harmonic force field calculations on free and crystalline molecules, which is well suited for large overlay calculations and can handle different types of force fields.
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Simulation of IR and Raman spectra based on scaled DFT force fields: a case study of 2-(methylthio)benzonitrile, with emphasis on band assignment
TL;DR: In this article, the authors performed normal coordinate analysis with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies, especially with the higher level basis set.
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Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid.
TL;DR: Nonlinear optical (NLO) activity of the compound (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop- 2-enoic acid is investigated experimentally and theoretically using X-ray crystallography and quantum chemical calculations.
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A density functional, infrared linear dichroism, and normal coordinate study of phenol and its deuterated derivatives: Revised interpretation of the vibrational spectra
TL;DR: In this paper, the assignment of the vibrational spectra of phenol has been reexamined on the basis of Raman and new IR measurements and theoretical analysis of the normal modes of vibrations in the electronic ground state.