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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Revisiting the approaches for isotope effects prediction in condensed phase

2014/14/E/ST4/00041

Keywords:

reaction mechanism kinetic isotope effects electronic structure calculations molecular dynamics reaction dynamics

Descriptors:

  • ST6_12: Scientific computing, simulation and modelling tools
  • ST4_15: Colloid chemistry
  • ST4_14: Catalysis

Panel:

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

Host institution :

Politechnika Łódzka, Wydział Chemiczny

woj. łódzkie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Agnieszka Dybała-Defratyka 

Number of co-investigators in the project: 9

Call: SONATA BIS 4 - announced on 2014-06-16

Amount awarded: 1 646 835 PLN

Project start date (Y-m-d): 2015-04-27

Project end date (Y-m-d): 2021-04-26

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

Project status: Project settled

Equipment purchased [PL]

  1. Baterie do UPSów (20 000 PLN)
  2. Uaktualnienie pakietu obliczeniowego Gaussian (14 000 PLN)
  3. klimatyzator (70 000 PLN)
  4. 3 stanowiska komputerowe dla nowych członków zespołu projektowego.
  5. Karta GPU GTX Titan (4 szt.) (16 000 PLN)

Information in the final report

  • Publication in academic press/journals (11)
  • Book publications / chapters in book publications (1)
  1. Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA
    Authors:
    A. Sowińska, L. Vasquez, S. Żaczek, R. N. Manna, I. Tuñón, and A. Dybala-Defratyka
    Academic press:
    J. Phys. Chem. B (rok: 2020, tom: 124, strony: 10353), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.0c08976 - link to the publication
  2. A Benchmark Study of Kinetic Isotope Effects and Barrier Heights for the Finkelstein Reaction
    Authors:
    S. Żaczek, F. Gelman, A. Dybała-Defratyka
    Academic press:
    Journal of Physical Chemistry A (rok: 2017, tom: 121, strony: 2311), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.7b00230 - link to the publication
  3. Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution
    Authors:
    S. Kannath, P. Adamczyk, D. Ferro-Costas, D.T. Major, A. Fernandez-Ramos, A. Dybala-Defratyka
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 16, strony: 847-859), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00774 - link to the publication
  4. Can PIMD Make a Good Approximation for Vapor Pressure Isotope Effects Prediction for Organic Solvents? A Comparison to ONIOM QM/MM and QM Cluster Calculation
    Authors:
    L. Vasquez, M. Rostkowski, F. Gelman, A. Dybala-Defratyka
    Academic press:
    Journal of Physical Chemistry B (rok: 2018, tom: 122, strony: 7353–7364), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.8b03444 - link to the publication
  5. Carbon-bromine bond cleavage A perspective from bromine and carbon kinetic isotope effects on model debromination reactions
    Authors:
    R.N. Manna, A. Grzybkowska, F. Gelman, A. Dybala-Defratyka
    Academic press:
    Chemosphere (rok: 2018, tom: 193, strony: 17-23), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.153 - link to the publication
  6. Compound-Specific Chlorine Isotope Fractionation in Biodegradation of Atrazine
    Authors:
    C. Lihl, B. Heckel, A. Grzybkowska, A. Dybala-Defratyka, V. Ponsin, C. Torrento, D. Hunkeler, and M. Elsner
    Academic press:
    Environ. Sci.: Processes Impacts (rok: 2020, tom: 22, strony: 792), Wydawca: The Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C9EM00503J - link to the publication
  7. Computational investigations of position-specific vapor pressure isotope effects in ethanol toward more powerful isotope models for food forensics
    Authors:
    K. Klajman, A. Dybala-Defratyka, P. Paneth
    Academic press:
    ACS Omega (rok: 2020, tom: 5, strony: 18499), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acsomega.0c02446 - link to the publication
  8. Isotope Effects on the Vaporization of Organic Compounds from an Aqueous Solution – Insight from Experiment and Computations
    Authors:
    M. Rostkowski, H. K. V. Schürner, L. Vasquez, M. Przydacz, M. Elsner, and A. Dybala-Defratykaa
    Academic press:
    J. Phys. Chem. B (rok: 2021, tom: 125, strony: 13868), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.1c05574 - link to the publication
  9. Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction
    Authors:
    L. Simon-Carballido, T. V. Alves, A. Dybala-Defratyka, A. Fernandez-Ramos
    Academic press:
    Journal of Physical Chemistry B (rok: 2016, tom: 120, strony: 1911–1918), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.5b09671 - link to the publication
  10. Bromine Isotope Effects: Predictions and Measurements
    Authors:
    F. Gelman, A. Dybala-Defratyka
    Academic press:
    Chemosphere (rok: 2020, tom: 246, strony: 125746), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.chemosphere.2019.125746 - link to the publication
  11. Can Alkaline Hydrolysis of γ-HCH Serve as a Model Reaction to Study Its Aerobic Enzymatic Dehydrochlorination by LinA?
    Authors:
    S. Kannath, P. Adamczyk, L. Wu, H.H. Richnow, A. Dybala-Defratyka
    Academic press:
    International Journal of Molecular Sciences (rok: 2019, tom: 20, strony: 5955), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/ijms20235955 - link to the publication
  1. Isotope Effects as analytical probes: applications of computational theory
    Authors:
    P. Paneth, A. Dybala-Defratyka
    Book:
    Computational Techniques for Analytical Chemistry and Bioanalysis; Theoretical and Computational Chemistry Series (rok: 2021, tom: No. 20, strony: 125-154), Wydawca: The Royal Society of Chemistry
    Status:
    Published

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