Welcome to the VibESLab !

——Vibrational Effects in Spectroscopy

Research

Computational Spectroscopy

Similation of realistic “finger-print” vibrational features in infrared (IR), Raman, Resonance Raman, UV-vis or fluorescence spectra, including also their chiral counterparts.

Biomolecules

Understanding the structure-function relationships of flexible biomolecules featuring dispersion interactions, hydrogen bonding, variable local stereochemistry-conformation, and chirality.

Astro and atmospheric chemistry

Detection of complex organic and prebiotic molecular species present in the interstellar space. Chemical and photochemical processes taking place in the Earth and exoplanets atmospheres.

Optical properties

Interpretation and prediction of optical properties of natural and artificial chromophoric systems relevant for light harvesting and material science.

2018

  1. Bil, Z. Latajka, M. Biczysko “” Phys. Chem. Chem. Phys. 20, 5210-5216, 2018 (IF: 4.123, ISI: 0, S: 0, GS:0, corresponding author)
  2. Jiang, M. Biczysko, N. W. Moriarty “Accurate geometries for “mountain pass” regions of the Ramachandran plot using quantum chemical calculations” Proteins: Structure, Function, and Bioinformatics, 86, 273-278, 2018 (IF: 2.289, ISI:0, S:0, GS:0)
  3. Biczysko, J. Bloino, C. Puzzarini “Computational challenges for astrochemistry” WIREs Comput Mol Sci e1349. doi: 10.1002/wcms.1349, 2018 (IF: 14.016, ISI: 0, S:0, GS:0)

2017

  1. H. Palmer, M. Biczysko, K. A. Peterson, C. S. Stapleton, S. P. Wells “Structural and Vibrational Properties of Iodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study” Journal of Physical Chemistry A 121, pp 7917–7924, 2017 (IF: 2.847, ISI:0, S:0, GS:0, corresponding author)
  2. H. Palmer, M. Biczysko, A. Baiardi, M. Coreno, M. De Simone, C. Grazioli, S. V. Hoffmann, N. C. Jones, K. A. Peterson ‘The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations” Journal of Chemical Physics 147 , 074305, 2017 (IF: 2.965, ISI:0 ; S:0; GS:0, corresponding author)
  3. Puzzarini , M. Biczysko , K. A. Peterson , J. S. Francisco , R. Linguerri “Accurate spectroscopic characterization of the HOC(O)O radical: a route toward its experimental identification” Journal of Chemical Physics 147, 024302, 2017 (IF: 2.965, ISI:0 ; S:0; GS:0)
  4. Pietropolli Charmet, P. Stoppa, S. Giorgianni, J. Bloino, N. Tasinato, I. Carnimeo, M. Biczysko, and C. Puzzarini “Accurate Vibrational−Rotational Parameters and Infrared Intensities of 1‑Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study” Journal of Physical Chemistry A 121, 3305–3317, 2017 (IF: 2.847, ISI:0, S:2, GS:0)
  5. H. Palmer, S. Vrønning Hoffmann, N. C. Jones, M. Coreno, M. de Simone, C. Grazioli, K. A. Peterson, A. Baiardi, T. Zhang, and M. Biczysko “A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene”,        Jounal of Chemical Physics, 146, 174301, 2017 (IF: 2.965, ISI:0 ; S:1; GS:0, corresponding author)
  6. H Palmer, M. Coreno, M. De Simone, S. Vrønning Hoffmann, N. C Jones, C. Grazioli, K. A Peterson, A. Baiardi, T. Zhang, M. Biczysko       “A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene” Jounal of Chemical Physics 146, 084302, 2017 (IF: 2.965, ISI:1 ; S:2; GS:1, corresponding author)

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Publications

People

PROF. MALGORZATA BICZYSKO

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Master student

Holly Zhang

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Contact us !

If you’re interested in our project, don’t hesitate to contact us !

Small projects for undergrad students also available !

 

biczysko@shu.edu.cn

QQ:1605473342

Office E123

773-355-5300
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