Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Spectroscopic studies of hydrogen-bonded systems

2016/21/B/ST4/02102

Keywords:

hydrogen bond spectroscopy quantum-mechanical calculations theoretical models molecular dynamics

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_7: Electrochemistry, microfluidics in chemistry, sensors
  • ST4_3: Molecular architecture and structure

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Jagielloński, Wydział Chemii

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Marek Wójcik 

Number of co-investigators in the project: 4

Call: OPUS 11 - announced on 2016-03-15

Amount awarded: 285 100 PLN

Project start date (Y-m-d): 2017-02-23

Project end date (Y-m-d): 2023-02-22

Project duration:: 72 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. komputer (2 000 PLN)
  2. Laptop Lenovo T420.
  3. drukarka laserowa (1 000 PLN)

Information in the final report

  • Publication in academic press/journals (15)
  • Book publications / chapters in book publications (4)
  1. A Comparison of the Hydrogen Bond Interactions Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study
    Authors:
    M.Z. Brela, O. Klimas, E. Surmiak, M. Boczar, T. Nakajima, M.J. Wójcik
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY A (rok: 2019, tom: 123, strony: 10757−10763), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.9b09655 - link to the publication
  2. Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. An Insight From Anharmonic DFT Calculations
    Authors:
    J. Grabska, M. Ishigaki, K.B. Beć, M.J. Wójcik, Y. Ozaki
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY A (rok: 2017, tom: 121, strony: 3437-3451), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.7b02053 - link to the publication
  3. Rydberg Transitions as a Probe for Structural Changes and Phase Transition at Polymer Surface. ATR-FUV-DUV and Quantum Chemical Study of Poly(3-hydroxybutyrate) and Its Nanocomposite with Graphene
    Authors:
    K.B. Beć, Y. Morisawa, K. Kobashi, J. Grabska, I. Tanabe, E. Tanimura, H. Sato, M.J. Wójcik, Y. Ozaki
    Academic press:
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS (rok: 2018, tom: 20, strony: 8859-8873), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c7cp07271f - link to the publication
  4. Proton Dynamics in Crystalline Tropolone Studied by Born-Oppenheimer Molecular Simulations
    Authors:
    M.Z. Brela, M.J. Wójcik, M. Boczar, Ł.J. Witek, T. Yonehara, T. Nakajima, Y. Ozaki
    Academic press:
    CHEMICAL PHYSICS LETTERS (rok: 2018, tom: 707, strony: 54-60), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2018.07.026 - link to the publication
  5. A Comparison of the Hydrogen Bond Interaction Dynamics in the Adenine and Thymine Crystals: BOMD and Spectroscopic Study
    Authors:
    M.Z. Brela, O. Klimas, M. Boczar, T. Nakajima, M.J. Wójcik
    Academic press:
    SPECTROCHIMICA ACTA A: Molecular and Biomolecular Spectroscopy (rok: 2020, tom: 237, strony: 118398), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.2020.118398 - link to the publication
  6. IR Spectra of Crystalline Nucleobases. Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models
    Authors:
    K.B. Beć, J. Grabska, M.A. Czarnecki, C.W. Huck, M.J. Wójcik, T. Nakajima, Y. Ozaki
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY B (rok: 2019, tom: 123, strony: 10001-10013), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.9b06285 - link to the publication
  7. Spectra-Structure Correlations of Saturated and Unsaturated Medium-Chain Fatty Acids. Near-Infrared and Anharmonic DFT Study of Hexanoic Acid and Sorbic Acid
    Authors:
    J. Grabska, K.B. Beć, M. Ishigaki, M.J. Wójcik, Y. Ozaki
    Academic press:
    SPECTROCHIMICA ACTA A: Molecular and Biomolecular Spectroscopy (rok: 2017, tom: 185, strony: 35-44), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.2017.05.024 - link to the publication
  8. Spectroscopic Study of Uracil, 1-Methyluracil and 1-Methyl-4-thiouracil: Hydrogen Bond Interactions in Crystals and Ab-Initio Molecular Dynamics
    Authors:
    M.Z. Brela, M. Boczar, L.M. Malec, M.J. Wójcik, T. Nakajima
    Academic press:
    SPECTROCHIMICA ACTA A: Molecular and Biomolecular Spectroscopy (rok: 2018, tom: 197, strony: 197-208), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.201809.003 - link to the publication
  9. Study of Hydrogen Bonds Dynamics in Nylon 6 Crystals with Emphasis on Differences between Two Kinds of Crystal Forms: α and γ in IR Spectroscopy
    Authors:
    M.Z. Brela, M.J. Wójcik, M. Boczar, E. Onishi , H. Sato, T. Nakajima, Y. Ozaki
    Academic press:
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (rok: 2018, tom: 118, strony: e25595), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/qua.25595 - link to the publication
  10. Theoretical Study of Proton Tunneling in the Imidazole-Imidazolium Complex
    Authors:
    Ł. Boda, M. Boczar, M.J. Wójcik, T. Nakajima
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY A (rok: 2021, tom: 125, strony: 6902-6912), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.1c02972 - link to the publication
  11. Towards Accurate Infrared Spectral Density of Weak H-Bonds in Absence of Relaxation Mechanisms
    Authors:
    N. Rekik, S. Salman, U. Farooq, T. Nakajima, M.J. Wójcik, P. Blaise
    Academic press:
    SPECTROCHIMICA ACTA A: Molecular and Biomolecular Spectroscopy (rok: 2019, tom: 207, strony: 197-208), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.2018.09.003 - link to the publication
  12. Quantum-Mechanical Study of Energies, Structures and Vibrational Spectra of the HF Complexed with Dimethyl Ether
    Authors:
    Ł. Boda, M. Boczar, M.Z. Brela, M.J. Wójcik, T. Nakajima
    Academic press:
    CHEMICAL PHYSICS LETTERS (rok: 2019, tom: 731, strony: 136590), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2019.07.018 - link to the publication
  13. The Born Oppenheimer Molecular Simulations of Infrared Spectra of Crystalline Poly-(R)-3-hydroxybutyrate with Analysis of Weak C-H … O=C Hydrogen Bonds
    Authors:
    M.Z. Brela, M. Boczar, M.J. Wójcik, H. Sato, T. Nakajima, Y. Ozaki
    Academic press:
    CHEMICAL PHYSICS LETTERS (rok: 2017, tom: 678, strony: 112-118), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2017.04.040 - link to the publication
  14. On the Equivalence between the Classical and Quantum IR Spectral Density Approaches of Weak H-Bonds in Absence of Damping
    Authors:
    N. Rekik, J. Suleiman, P. Blaise, M.J. Wójcik
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY A (rok: 2018, tom: 122, strony: 2108-2115), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs/jpca.8b00269 - link to the publication
  15. The Hydrogen Bond Interaction Dynamics in Polyvinylphenol Studied by Born-Oppenheimer Molecular Dynamics
    Authors:
    M.Z. Brela, Y. Didovets, M. Boczar, H. Sato, T. Nakajima, M.J. Wójcik
    Academic press:
    CHEMICAL PHYSICS LETTERS (rok: 2022, tom: 805, strony: 139976), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2022.139976 - link to the publication
  1. Dynamic and Static Quantum Mechanical Studies of Vibrational Spectra of Hydrogen-Bonded Crystals
    Authors:
    M.Z. Brela, M. Boczar, Ł. Boda, M.J. Wójcik
    Book:
    MOLECULAR SPECTROSCOPY: A QUANTUM CHEMISTRY APPROACH (rok: 2019, tom: 2, strony: 327-352), Wydawca: Wiley-VCH, Y. Ozaki, M.J. Wójcik and J. Popp (Eds.)
    Status:
    Published
  2. Molecular Dynamics in Polymer Science
    Authors:
    M.Z. Brela, M. Boczar, M.J. Wójcik
    Book:
    SPECTROSCOPIC TECHNIQUES FOR POLYMER CHARACTERIZATION (rok: 2022, tom: 1, strony: 297-316), Wydawca: Wiley-VCH
    Status:
    Published
  3. Dynamic Interactions Shaping Vibrational Spectra of Hydrogen-Bonded Systems
    Authors:
    Marek J. Wójcik, Mateusz Brela, Łukasz Boda, Marek Boczar i Takahito Nakajima
    Book:
    Spectroscopy and Computation of Hydrogen-Bonded Systems (rok: 2023, tom: 1, strony: 39-65), Wydawca: Wiley-VCH, Marek J. Wójcik, Yukihiro Ozaki (Eds.)
    Status:
    Published
  4. Molecular Dynamics Simulations of Vibrational Spectra of Hydrogen-Bonded Systems
    Authors:
    Mateusz Z. Brela, Marek Boczar, Łukasz Boda and Marek J. Wójcik
    Book:
    Frontiers of Quantum Chemistry, Marek J. Wójcik, Hiroshi Nakatsuji, Bernard Kirtman, Yukihiro Ozaki (Eds.) (rok: 2018, tom: 1, strony: 353-376), Wydawca: Springer
    Status:
    Published

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