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Ministry points: Help
| Year | Points | List |
|---|---|---|
| Year 2024 | 70 | Ministry scored journals list 2024 |
| Year | Points | List |
|---|---|---|
| 2024 | 70 | Ministry scored journals list 2024 |
| 2023 | 70 | Ministry Scored Journals List |
| 2022 | 70 | Ministry Scored Journals List 2019-2022 |
| 2021 | 70 | Ministry Scored Journals List 2019-2022 |
| 2020 | 70 | Ministry Scored Journals List 2019-2022 |
| 2019 | 70 | Ministry Scored Journals List 2019-2022 |
| 2018 | 20 | A |
| 2017 | 20 | A |
| 2016 | 20 | A |
| 2015 | 20 | A |
| 2014 | 20 | A |
| 2013 | 20 | A |
| 2012 | 25 | A |
| 2011 | 25 | A |
| 2010 | 27 | A |
Model:
Points CiteScore:
| Year | Points |
|---|---|
| Year 2023 | 3.6 |
| Year | Points |
|---|---|
| 2023 | 3.6 |
| 2022 | 3.5 |
| 2021 | 3.3 |
| 2020 | 3.1 |
| 2019 | 2.8 |
| 2018 | 3.5 |
| 2017 | 3.4 |
| 2016 | 3.4 |
| 2015 | 3 |
| 2014 | 2.7 |
| 2013 | 2.7 |
| 2012 | 2.9 |
| 2011 | 2.8 |
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Papers published in journal
Filters
total: 16
Catalog Journals
Year 2024
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Mixed, quantum-classical description of electron density transfer in the collision process
PublicationIn this work, we investigate an ion-atom model describing the time-dependent evolution of electron density during the collision. For a S3+- H system, numerical simulations are based on classical trajectory calculations, and the electron density behaviour is described with the time-dependent Schrödinger equation. We apply the finite difference method to obtain quantitative insights into the charge transfer dynamics, providing detailed...
Year 2022
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
Year 2021
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Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics
Publicationabstract = { The scattering cross-sections and corresponding rate coefficients for rotationally inelastic collisions of $^{12}$C$_2$^-$ ($^2 \Sigma_g^+$) with H$_2$ ($^1 \Sigma_g^+$) are presented over a broad range of cold-trap temperatures. They have been calculated using quantum scattering theory that employs a new ab initio potential energy surface. The rate coefficients for the inelastic processes in the anionic partner are...
Year 2019
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Cross sections for electron collision with pyridine [C5H5N] molecule
PublicationThe absolute grand -total cross section (TCS) for electron scattering from pyridine, C5H5N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric-dipole moment; the cross section generally decreases with rising energy, except for the 3–20 eV range, where a broad enhancement peaked near...
Year 2016
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublicationIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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Gas-phase quasi-degeneracy of zwitterionic and canonical tautomers of glycine and proline induced by the presence of the MAlF4(M = Li, Na, K) salts
Publication
Year 2015
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublicationCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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Predicting the viscosity and electrical conductivity of ionic liquids on the basis of theoretically calculated ionic volumes
PublicationSelected physical properties of the ionic liquids might be quantitatively predicted based on the volumes of the ions these systems are composed of. It is demonstrated that the ionic volumes calculated using relatively simple theoretical quantum chemistry methods can be utilised to estimate the viscosities and electrical conductivities of various commonly used ionic liquids. The fitting formulas of the exponential form are offered...
Year 2014
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Relativistic calculations of X-ray photoelectron spectra and the accuracy of the IOTC method*
Publication -
The PF6−n(R)n−anions (R = CH3, C2H5;n= 0–6): the dependence of the electronic stability on the number of non-electronegative alkyl ligands
Publication
Year 2013
Year 2012
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Towards an understanding of the nature of superhalogen anions: anab initiostudy of the system
Publication
Year 2008
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Molecular properties with dual basis set methods
Publication
Year 2005
Year 2003
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Are HBO−and BOH−electronically stable?
Publication
Year 2002
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Lithium ion insertion into poly(3,4-ethylenedioxythiophene) films from propylene carbonate electrolytes.
PublicationPolimerowa matryca złożona z poli(3,4-etylenodioksytiofenu z poli(styrenosulfonianem) otrzymana została na drodze syntezy elektrochemicznej. Transport jonowy w matrycy polimerowej w kontakcie z węglanem propylenu zawierającym LiClO4 został scharakteryzowany za pomocą metody impedancji ac oraz chronowoltoamperometrii. Wyznaczono przewodność jonową matrycy oraz efektywne współczynniki dyfuzji dla kationu Li+. Wielkości te...
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