Search results for: quantum chemistry

• Advances in Quantum Chemistry

  Journals

  ISSN: 0065-3276

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

  Journals

  ISSN: 0020-7608 , eISSN: 1097-461X

• Inter Applied Chemistry Programme 2 Petrov Quantum chemistry

  e-Learning Courses

  • A. Głowacz-Różyńska
  • M. Tobiszewski
  • C. Jungnickel
  • P. Filipkowski

  Inter Applied Chemistry Programme 2

• Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods

  Publication

  • J. Guthmuller

  - Year 2019

  The understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...

• Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol

  Publication

  • P. Cysewski
  • T. Jeliński
  • M. Przybyłek
  • A. Shyichuk

  - NEW JOURNAL OF CHEMISTRY - Year 2012

  The electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms...

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• Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations

  Publication

  • P. Cysewski
  • T. Jeliński
  • M. Przybyłek

  - MOLECULES - Year 2023

  Edaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...

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• A new look at two polymorphic crystal structures of dibenzoylmethane: relationship between the crystal packing and the hydrogen atom position revealed by quantum chemistry and quantum crystallography methods

  Publication

  • S. Wojtulewski
  • J. Strawa
  • M. Tomczyk
  • M. Gawel
  • K. Brzezinski

  - Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials - Year 2020

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• Dipole-bound anions supported by charge-transfer interaction: Anionic states of HnF3?nN ? BH3 and H3N ? BHnF3?n (n = 0, 1, 2, 3)

  Publication

  • A. Sawicka
  • I. Anusiewicz
  • P. Skurski
  • J. Simons

  - International Journal of Quantum Chemistry - Year 2003

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• Toward the preparation of the HAuF6 , HAu2 F11 , and HAu3 F16 superacids: Theoretical study

  Publication

  • M. Czapla
  • P. Skurski

  - International Journal of Quantum Chemistry - Year 2018

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• Low-energy (0.1 eV) electron attachment S?S bond cleavage assisted by Coulomb stabilization

  Publication

  • A. Sawicka
  • J. Berdys-Kocha?ska
  • P. Skurski
  • J. Simons

  - International Journal of Quantum Chemistry - Year 2005

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