Wyniki wyszukiwania dla: QUANTUM CHEMISTRY SIMULATIONS

• Advances in Quantum Chemistry

  Czasopisma

  ISSN: 0065-3276

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

  Publikacja

  • J. Guthmuller

  - Rok 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...

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

  Czasopisma

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

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

  Publikacja

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

  - NEW JOURNAL OF CHEMISTRY - Rok 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

  Publikacja

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

  - MOLECULES - Rok 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

  Publikacja

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

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

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• Toward mechanosynthesis of diamondoid sructures: viii. quantum-chemical molecular dynamics simulations of hexagonal silicon-iv structure synthesis with stm

  Publikacja

  • A. Herman

  - Journal of Computational and Theoretical Nanoscience - Rok 2011

  w tej publikacji badano metodami kwantowo-chemicznymi różne strategie mechanosyntezy heksagonalnego krzemu iv. określono przybliżone warunki mechanosyntezy krzemu w formie lonsdaleitu za pomocą uhv-spm.

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• Inter Applied Chemistry Programme 2 Petrov Quantum chemistry

  Kursy Online

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

  Inter Applied Chemistry Programme 2

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

  Publikacja

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

  - International Journal of Quantum Chemistry - Rok 2003

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

  Publikacja

  • M. Czapla
  • P. Skurski

  - International Journal of Quantum Chemistry - Rok 2018

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