Wyniki wyszukiwania dla: QUANTUM MATTER CHEMISTRY

• Quantum Matter

  Czasopisma

  ISSN: 2164-7615

• Functionalization of graphene: does the organic chemistry matter?

  Publikacja

  • A. Kasprzak
  • A. Zuchowska
  • M. Poplawska

  - Beilstein Journal of Organic Chemistry - Rok 2018

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• Dressing method in matter + radiation quantum models

  Publikacja

  • S. Leble

  - THEORETICAL AND MATHEMATICAL PHYSICS - Rok 2007

  Rozważane są modele typu Dicka i Jaynes-Cummings'a, i obliczono widmo zaburzonego modelu Dicka. Wyprowadzono równania łańcuchowe ubierania.

• Advances in Quantum Chemistry

  Czasopisma

  ISSN: 0065-3276

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

  Czasopisma

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

• 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...

• 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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• The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices

  Publikacja

  • A. Herman

  - Quantum Matter - Rok 2015

  The TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...

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