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Ministry points: Help
| Year | Points | List |
|---|---|---|
| Year 2024 | 100 | Ministry scored journals list 2024 |
| Year | Points | List |
|---|---|---|
| 2024 | 100 | Ministry scored journals list 2024 |
| 2023 | 100 | Ministry Scored Journals List |
| 2022 | 100 | Ministry Scored Journals List 2019-2022 |
| 2021 | 100 | Ministry Scored Journals List 2019-2022 |
| 2020 | 100 | Ministry Scored Journals List 2019-2022 |
| 2019 | 100 | Ministry Scored Journals List 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:
Points CiteScore:
| Year | Points |
|---|---|
| Year 2023 | 7.4 |
| Year | Points |
|---|---|
| 2023 | 7.4 |
| 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:
Papers published in journal
Filters
total: 88
Catalog Journals
Year 2012
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Biaxial order and a rotation of the minor director in the nematic phase of an organo-siloxane tetrapode by the electric field
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Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN
PublicationRadiative association of silicon mononitride (SiN) in its two lowest molecular electronic states is studied through quantum and classical dynamics. Special attention is paid to the behavior of the cross section at high collision energies. A modified expression for the semiclassical cross section is presented which excludes transitions to continuum states. This gives improved agreement with quantum mechanical perturbation theory...
Year 2011
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Electronic states of tetrahydrofuran molecules studied by electron collisions
PublicationElectronic 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...
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublicationWe 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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Fourier transform infrared spectroscopic and theoretical study of water interactions with glycine and its N-methylated derivatives
PublicationZbadano 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...
Year 2010
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
Year 2009
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Electron scattering by trimethylene oxide, c-(CH2)3O, molecules
PublicationZmierzono 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.
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Is the p-chloroaniline anion bound almost entirely by correlation?
Publication -
Production of singlet oxygen atoms by photodissociation of oxywater
PublicationQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
Year 2008
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Entropy of water calculated from harmonic approximation: estimation of the accuracy of method
PublicationSome 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...
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Exciton quenching in emitter blends for organic light emitting devices probed by electric field-dependent time-resolved luminescence
PublicationW 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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Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain
Publication -
Origin of the liquid-liquid phase transition for trans-1,2-dichloroethylene observed by IR spectroscopy
Publication
Year 2007
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Ttotal dissociative electron attachment cross sections of selected amin acids
PublicationZaprezentowano całkowite przekroje czynne na dysocjacyjny wychwyt elektronów przez aminokwasy: glicynę, alaninę, prolinę, tryptofan oraz fenyloalaninę. Wartości przekrojów czynnych wyznaczono z pomiarów wydajności w produkcji jonów dodatnich oraz normalizację do całkowitych przekrojów czynnych na jonizację, obliczonych metodą BEB.
Year 2006
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Dissociative electron attachment of furan, tetrahydrofuran, and fructose
PublicationPrzeprowadzono 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...
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Proton hydration in aqueous solution: FTIR studies of HDO spectra
PublicationW artykule scharakteryzowano sfery hydratacyjne protonu w roztworze wodnym na podstawie pomiarów widm FTIR wody półciężkiej (HDO), rozcieńczonej izotopowo w H2O. Wyniki eksperymentalne skonfrontowano z obliczonymi metodami chemii kwantowej strukturami niewielkich klasterów wodnych typu H+(H2O)n. Otrzymane geometrie optymalne porównano z odległościami międzyatomowymi otrzymanymi na podstawie położeń pasm HDO. Pierwsza sfera hydratacyjna...
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Quantum chemical modeling of electrochromism of tungsten oxide films
Publication
Year 2004
Year 2003
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Electron detachment energies in high-symmetry alkali halide solvated-electron anions
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Microscopic calculation of the energetics of ions in polyethylene
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Microscopic calculation of the static electric susceptibility of polyethylene
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Shape resonance of H[sub 2][sup −] anion stabilized in a molecular trap
Publication
Year 2002
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An excess electron bound to urea. III. The urea dimer as an electron trap
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Analysis of experimental and simulated vibrational spectra for the antiferroelectric liquid crystal 12OBBB1M6
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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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)]
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High-pressure and thermal properties of γ-Mg2SiO4 from first-principles calculations
Publication
Year 2001
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Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization
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An excess electron bound to urea. I. Canonical and zwitterionic tautomers
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An excess electron bound to urea oligomers. II. Chains and ribbons
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Anab initiostudy of the betaine anion–dipole-bound anionic state of a model zwitterion system
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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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Is 9-acridinamine anion a dispersion-bound anion?
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Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations
Publication
Year 2000
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A dipole-bound dianion
Publication -
Anab initiostudy of (H3B←NH3)−—a dipole-bound anion supported by the dative charge-transfer bond in the neutral host
Publication
Year 1999
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