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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 (year: 2018, volume: 122, pages: 7353–7364), Publisher: American Chemical Society

Status:

Published

DOI:

10.1021/acs.jpcb.8b03444 – link to the publication

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 (year: 2018, volume: 193, pages: 17-23), Publisher: Elsevier

Status:

Published

DOI:

10.1016/j.chemosphere.2017.10.153 – link to the publication

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 (year: 2017, volume: 121, pages: 2311), Publisher: American Chemical Society

Status:

Published

DOI:

10.1021/acs.jpca.7b00230 – link to the publication

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 (year: 2016, volume: 120, pages: 1911–1918), Publisher: American Chemical Society

Status:

Published

DOI:

10.1021/acs.jpcb.5b09671 – link to the publication

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 (year: 2020, volume: 5, pages: 18499), Publisher: American Chemical Society

Status:

Published

DOI:

10.1021/acsomega.0c02446 – link to the publication

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 (year: 2020, volume: 16, pages: 847-859), Publisher: American Chemical Society

Status:

Published

DOI:

10.1021/acs.jctc.9b00774 – link to the publication

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 (year: 2020, volume: 124, pages: 10353), Publisher: American Chemical Society

Status:

Published

DOI:

10.1021/acs.jpcb.0c08976 – link to the publication

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 (year: 2019, volume: 20, pages: 5955), Publisher: MDPI

Status:

Published

DOI:

10.3390/ijms20235955 – link to the publication

Bromine Isotope Effects: Predictions and Measurements

Authors:

F. Gelman, A. Dybala-Defratyka

Academic press:

Chemosphere (year: 2020, volume: 246, pages: 125746), Publisher: Elsevier

Status:

Published

DOI:

10.1016/j.chemosphere.2019.125746 – link to the publication

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 (year: 2020, volume: 22, pages: 792), Publisher: The Royal Society of Chemistry

Status:

Published

DOI:

10.1039/C9EM00503J – link to the publication

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 (year: 2021, volume: 125, pages: 13868), Publisher: ACS

Status:

Published

DOI:

10.1021/acs.jpcb.1c05574 – link to the publication

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 (year: 2021, volume: No. 20, pages: 125-154), Publisher: The Royal Society of Chemistry

Status:

Published