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Punkty Ministerialne: Pomoc
| Rok | Punkty | Lista |
|---|---|---|
| Rok 2024 | 100 | Ministerialna lista czasopism punktowanych 2024 |
| Rok | Punkty | Lista |
|---|---|---|
| 2024 | 100 | Ministerialna lista czasopism punktowanych 2024 |
| 2023 | 100 | Lista ministerialna czasopism punktowanych 2023 |
| 2022 | 100 | Lista ministerialna czasopism punktowanych (2019-2022) |
| 2021 | 100 | Lista ministerialna czasopism punktowanych (2019-2022) |
| 2020 | 100 | Lista ministerialna czasopism punktowanych (2019-2022) |
| 2019 | 100 | Lista ministerialna czasopism punktowanych (2019-2022) |
| 2018 | 35 | A |
| 2017 | 35 | A |
| 2016 | 35 | A |
| 2015 | 35 | A |
| 2014 | 35 | A |
| 2013 | 35 | A |
| 2012 | 35 | A |
| 2011 | 35 | A |
| 2010 | 32 | A |
Model czasopisma:
Punkty CiteScore:
| Rok | Punkty |
|---|---|
| Rok 2022 | 7.1 |
| Rok | Punkty |
|---|---|
| 2022 | 7.1 |
| 2021 | 6.5 |
| 2020 | 5.5 |
| 2019 | 5.2 |
| 2018 | 5.3 |
| 2017 | 5.4 |
| 2016 | 5.4 |
| 2015 | 5.2 |
| 2014 | 5.1 |
| 2013 | 5.6 |
| 2012 | 5.3 |
| 2011 | 5.4 |
Impact Factor:
Sherpa Romeo:
Prace opublikowane w tym czasopiśmie
Filtry
wszystkich: 86
Katalog Czasopism
Rok 2002
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High-pressure and thermal properties of γ-Mg2SiO4 from first-principles calculations
Publikacja -
Comment on “Anti-cooperativity in hydrophobic interactions: A simulation study of spatial dependence of three-body effects and beyond” [J. Chem. Phys. 115, 1414 (2001)]
Publikacja -
Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
Publikacja -
Analysis of experimental and simulated vibrational spectra for the antiferroelectric liquid crystal 12OBBB1M6
Publikacja -
An excess electron bound to urea. III. The urea dimer as an electron trap
Publikacja
Rok 2011
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Fourier transform infrared spectroscopic and theoretical study of water interactions with glycine and its N-methylated derivatives
PublikacjaZbadano hydratację glicyny i jej metylowych pochodnych: N-metyloglicyny (NMG), N,N-dimetyloglicyny (DMG) i N,N,N-trimetyloglicyny (TMG) przy wykorzystaniu spektroskopii FTIR, z zastosowaniem cząsteczki HDO jako sondy molekularnej. Ilościowa wersja metody widm różnicowych pozwoliła na wyizolowanie widma wody zaburzonej przez substancję rozpuszczoną. Wyniki widmowe zostały skonfrontowane z obliczeniami teoretycznymi w ramach teorii...
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublikacjaWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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Electronic states of tetrahydrofuran molecules studied by electron collisions
PublikacjaElectronic states of tetrahydrofuran molecules were studied in the excitation energy range 5.5-10 eV using the technique of electron energy loss spectroscopy in the gas phase. Excitation from the two conformations, C2 and Cs, of the ground state of the molecule are observed in the measured energy loss spectra. The vertical excitation energies of the 3(no3s) triplet state from the C2 and Cs conformations of the ground state of the...
Rok 2020
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Extension of the force-matching method to coarse-grained models with axially symmetric sites to produce transferable force fields: Application to the UNRES model of proteins
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublikacjaDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Dissociative electron attachment to benzoic acid (C7H6O2)
PublikacjaThe dissociative electron attachment (DEA) to benzoic acid (C6H5COOH) has been studied using an experimental crossed beam setup of a quadrupole mass spectrometer and a trochoidal electron monochromator. Relative partial cross sections for the DEA to produce negative ion fragments show the main channels for dissociation. The comparison of the present results with the ultraviolet photoelectron spectrum of benzoic acid [J. Meeks,...
Rok 2008
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Exciton quenching in emitter blends for organic light emitting devices probed by electric field-dependent time-resolved luminescence
PublikacjaW pracy badano mechanizm wygaszania ekscytonów w układzie dwuamina TPD:organiczny kompleks Eu:matryca TPD przez pomiar zaniku fotoluminescencji w zewnętrznym polu elektrycznym.
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Entropy of water calculated from harmonic approximation: estimation of the accuracy of method
PublikacjaSome molecular dynamics simulations were performed for liquid TIP4P and SPC water at a constant density (1.00 g/cm(3)) and within the temperature range of 5-90 degrees C. By using harmonic approximation, both the entropy of water S-H and the specific heat c(v) were calculated, and the results were compared to literature data. It was found that harmonic approximation overestimates absolute entropy of TIP4P water by 5.6 J/mol K (similar...
Rok 2014
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Equation of state for Eu-doped SrSi2O2N2
Publikacja
Rok 2019
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublikacjaAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Electron collisions with X(CH3)4 molecules (X = C, Si, Ge)
PublikacjaAbsolute grand-total cross sections (TCSs) for electron scattering from tetramethylmethane [C(CH3)4], tetramethylsilane [Si(CH3)4], and tetramethylgermane [Ge(CH3)4] molecules have been measured at electron-impact energies extending from around 0.5 to 300 eV in the linear electron-transmission experiment. The measured TCS energy dependences show very pronounced broad enhancement, peaking near 5.5 eV for Si(CH3)4 and Ge(CH3)4 molecules...
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Dielectric response of electric-field distortions of the twist-bend nematic phase for LC dimers
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A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation
Publikacja
Rok 2009
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Electron scattering by trimethylene oxide, c-(CH2)3O, molecules
PublikacjaZmierzono całkowity przekrój czynny na rozproszenie elektronów na drobinach c-(CH2)3O w zakresie energii 1 - 400 eV. Wyniki porównano z elastycznymi i jonizacyjnymi przekrojami czynnymi obliczonymi dla tej drobiny. Przedyskutowano energetyczną zależność całkowitego przekroju czynnego na rozproszenie dla rodziny eterów cyklicznych (CH2)nO, n=2-4.
Rok 2003
Rok 2015
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublikacjaWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
Rok 2021
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Electron attachment to representative cations composing ionic liquids
PublikacjaUsing ab initio electronic structure methods with flexible atomic orbital basis sets, we investigated the electronic structure and stability of reduction products of selected representative cations (C+) constituting ionic liquids. We found that an electron attachment to such cations leads to the neutral radicals, whereas a subsequent attachment of another (i.e., excess) electron leads to adiabatically stable anions only in two...
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Electrochemistry from first-principles in the grand canonical ensemble
PublikacjaProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
Rok 2018
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Electron attachment to hexafluoropropylene oxide (HFPO)
PublikacjaWe probe the electron attachment in hexafluoropropylene oxide (HFPO), C3F6O, a gas widely used in plasma technologies. We determine the absolute electron attachment cross section using two completely different experimental approaches: (i) a crossed-beam experiment at single collision conditions (local pressures of 5 × 10−4 mbar) and (ii) a pulsed Townsend experiment at pressures of 20–100 mbar. In the latter method, the cross sections...
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Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublikacjaTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
Rok 2016
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Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea
PublikacjaDissociative electron attachment to hydroxyurea was studied in the gas phase for electron energies ranging from zero to 9 eV in order to probe its radiosensitizing capabilities. The experiments were carried out using a hemispherical electron monochromator coupled with a quadrupole mass spectrometer. Diversified fragmentation of hydroxyurea was observed upon low energy electron attachment and here we highlight the major dissociation...
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Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects
PublikacjaSum-over-state (SOS) expressions to simulate absorption spectroscopy and resonance Raman (RR) scattering including Franck-Condon (FC) and Herzberg-Teller (HT) effects are described. Starting from the general SOS method, several simplified SOS formulae are derived. In particular, within the so-called independent mode displaced harmonic oscillator model, it is shown that including the vibronic structure in the absorption and RR spectra...
Rok 2006
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Dissociative electron attachment of furan, tetrahydrofuran, and fructose
PublikacjaPrzeprowadzono badania wychwytu dysocjacyjnego elektronów w cząsteczkach furanu, tetrahydrofuranu i fruktozy w przedziale energii 0-14eV. Stwierdzono, że w przypadku wychwytu elektronów o energiach poniżej progu wzbudzenia (< 3eV), jedynie fruktoza jest podatna na rozerwanie pierścienia cukrowego. W cząsteczkach furanu i tetrahydrofuranu struktury rezonansowe odpowiadające fragmentom pierścienia pojawiają się dla energii elektronów...
Rok 2001
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Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field
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Anab initiostudy of the betaine anion–dipole-bound anionic state of a model zwitterion system
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An excess electron bound to urea oligomers. II. Chains and ribbons
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An excess electron bound to urea. I. Canonical and zwitterionic tautomers
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Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization
Publikacja
Rok 2012
Rok 2000
wyświetlono 1463 razy