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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 | 30 | A |
| 2017 | 30 | A |
| 2016 | 30 | A |
| 2015 | 30 | A |
| 2014 | 30 | A |
| 2013 | 30 | A |
| 2012 | 35 | A |
| 2011 | 35 | A |
| 2010 | 32 | A |
Model:
Points CiteScore:
| Year | Points |
|---|---|
| Year 2023 | 5.2 |
| Year | Points |
|---|---|
| 2023 | 5.2 |
| 2022 | 5 |
| 2021 | 4.6 |
| 2020 | 4.5 |
| 2019 | 4.5 |
| 2018 | 5.3 |
| 2017 | 5.4 |
| 2016 | 5.4 |
| 2015 | 5 |
| 2014 | 5 |
| 2013 | 5.1 |
| 2012 | 5.3 |
| 2011 | 4.9 |
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Papers published in journal
Filters
total: 52
Catalog Journals
Year 2024
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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublicationThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
Year 2023
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Electron Scattering from Methyl Formate (HCOOCH3): A Joint Theoretical and Experimental Study
PublicationElastic low-energy electron collisions with methyl formate have been studied theoretically at the level of various theories. The elastic integral cross section was calculated using Schwinger multichannel and R-matrix methods, in the static-exchange and static-exchange plus polarization levels of approximations for energies up to 15 eV. The absolute total cross section for electron scattering from methyl formate has been measured...
Year 2021
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An Excess Electron Bound to Magnesium Halides and Basic Grignard Compounds (RMgX and RMgR, R = Me, Et, Ph; X = F, Cl, Br)
Publication -
Caralumane Superacids of Lewis and Brønsted Character
Publication -
Soft X-ray Induced Production of Neutral Fragments in High-Rydberg States at the O 1s Ionization Threshold of the Water Molecule
PublicationDissociation of water molecules after soft X-ray absorption can yield neutral fragments in high-Rydberg (HR) states. We have studied the production of such fragments by field ionization and ion time-of-flight (TOF) spectrometry. Neutral HR fragments are created at all resonances below the O 1s ionization potential (IP) and particularly within 1 eV above the O 1s IP. The latter effect is due to the recapture of the O 1s photoelectrons...
Year 2020
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Absolute Photoabsorption Cross-Sections of Methanol for Terrestrial and Astrophysical Relevance
PublicationWe investigate the methanol absorption spectrum in the range 5.5–10.8 eV to provide accurate and absolute cross-sections values. The main goal of this study is to provide a comprehensive analysis of methanol electronic-state spectroscopy by employing high-resolution vacuum ultraviolet (VUV) photoabsorption measurements together with state-of-the-art quantum chemical calculation methods. The VUV spectrum reveals several new features...
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Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
PublicationWe report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well- known to dissociate via attachment of electrons at subexcitation energies....
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Fate of Dipole-Bound Anion States when Hydrated
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Unusual and Conventional Dative Bond Formation by s2 Lone Pair Donation from Alkaline Earth Metal Atoms to BH3, AlH3, and GaH3
Publication
Year 2018
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Formation of Enormously Strongly Bound Anionic Clusters Predicted in Binary Superacids
Publication -
Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublicationWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Substituent Effect in the First Excited Singlet State of Monosubstituted Benzenes
Publication
Year 2017
Year 2016
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Influence of Protonation State on the Excited State Dynamics of a Photobiologically Active Ru(II) Dyad
PublicationThe influence of ligand protonation on the photophysics of a ruthenium (Ru) dyad bearing the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline (ippy) ligand was investigated by time-resolved transient absorption spectroscopy. It was found that changes in the protonation state of the imidazole group led to changes in the electronic configuration of the lowest lying excited state. Formation of the fully deprotonated imidazole...
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Observation of the Hydrogen Migration in the Cation-Induced Fragmentation of the Pyridine Molecules
PublicationThe ability to selectively control chemical reactions related to biology, combustion, and catalysis has recently attracted much attention. In particular, the hydrogen atom relocation may be used to manipulate bond-breaking and new bond-forming processes and may hold promise for far-reaching applications. Thus, the hydrogen atom migration preceding fragmentation of the gas-phase pyridine molecules by the H+, H2+, He+, He2+, and...
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Temperature Dependence of the Dissociative Electron Attachment to 2-Thiothymine
Publication -
Yields and Time-of-Flight Spectra of Neutral High-Rydberg Fragments at the K Edges of the CO2 Molecule
PublicationWe have studied the production of neutral fragments in high-Rydberg (HR) states at the C 1s and O 1s edges of the CO2 molecule by performing two kinds of experiments. First, the yields of neutral HR fragments were measured indirectly by ionizing such fragments in a static electric field and by collecting resulting singly charged positive ions as a function of the photon energy. Such measurements reveal not only excitations below...
Year 2015
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Fragmentation of Tetrahydrofuran Molecules by H+, C+, and O+ Collisions at the Incident Energy Range of 25–1000 eV
PublicationWe have studied fragmentation processes of the gas-phase tetrahydrofuran (THF) molecules in collisions with the H+, C+, and O+ cations. The collision energies have been varied between 25 and 1000 eV and thus covered a velocity range from 10 to 440 km/s. The following excited neutral fragments of THF have been observed: the atomic hydrogen H(n), n = 4–9, carbon atoms in the 2p3s 1P1, 2p4p 1D2, and 2p4p 3P states and vibrationally...
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Photophysics of Ru(II) Dyads Derived from Pyrenyl-Substitued Imidazo[4,5-f][1,10]phenanthroline Ligands.
PublicationThe photophysics of a series of Ru(II) dyads based on the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline ligand was investigated. The ability of these metal complexes to intercalate DNA and induce cell death upon photoactivation makes them attractive photosensitizers for a range of photobiological applications, including photodynamic therapy. In the present study, time-resolved transient absorption and emission spectroscopy...
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Strength of the Lewis–Brønsted Superacids Containing In, Sn, and Sb and the Electron Binding Energies of Their Corresponding Superhalogen Anions
Publication -
Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
PublicationThe highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5−10.7 eV (275.5−118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator...
Year 2014
Year 2013
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Mechanism for Repair of Thymine Dimers by Photoexcitation of Proximal 8-Oxo-7,8-dihydroguanine
Publication -
Photophysics of Soret-Excited Tin(IV) Porphyrins in Solution
PublicationThe photophysics of low-chlorin tin(IV) tetraphenylporphyrin dihydroxide, a core building block for axially substituted supramolecular tin porphyrin constructs, has been studied in a variety of hydrogen-bonding, nonpolar, and aprotic polar solvents using steady-state, nanosecond, and femtosecond time-resolved emission, and femtosecond time-resolved absorption methods. In hydrogen-bonding solvents the metalloporphyrin exists as...
Year 2012
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Dipole and Coulomb Forces in Electron Capture Dissociation and Electron Transfer Dissociation Mass Spectroscopy
Publication -
Why Are SiX5– and GeX5– (X = F, Cl) Stable but Not CF5– and CCl5–?
Publication
Year 2011
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Photophysics of Untethered ZnTPP-Fullerene Complexes in Solution
PublicationThe spectroscopy and dynamic behavior of the self-assembled, Soret-excited zinc tetraphenylporphyrin (ZnTPP) plus fullerene (C60) model system in solution has been examined using steady state fluorescence quenching, nanosecond time-correlated single photon counting, picosecond fluorescence upconversion, and picosecond transient absorption methods. Evidence of ground state complexation is presented. Steady-state quenching of the...
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Theoretical Search for Alternative Nine-Electron Ligands Suitable for Superhalogen Anions
Publication
Year 2010
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Investigation of Protein Folding by Coarse-Grained Molecular Dynamics with the UNRES Force Field
Publication -
Spectroscopic and photophysical properties of ZNTPP in a room temperature ionic liquid
PublicationThe steady-state absorption and emission spectra and the time-resolved Soret- and Q-band excited fluorescence profiles of the model metalloporphyrin, ZnTPP, have been measured in a highly purified sample of the common room temperature ionic liquid, [bmim][PF(6)]. S(2)-S(0) emission resulting from Soret-band excitation behaves in a manner completely consistent with that of molecular solvents of the same polarizability. The ionic...
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The Reason Why HAlCl4 Acid Does Not Exist
Publication -
Theoretical study of polymerization mechanism of p-xylylene based polymers
PublicationObliczenia kwantowe mechanizmu polimeryzacji parylenów, opartych o cząsteczki p-ksylilenów. Praca zawiera wyniki szczegółowych obliczeń wszystkich etapów polimeryzacji, wnioski dotyczące znalezionych stanów kwantowych i energetyki poszczególnych etapów procesu.
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Theoretical Study of Polymerization Mechanism of p-Xylylene Based Polymers
Publication
Year 2007
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Electron Binding Capabilities of Some Silylenes Having Small Singlet−Triplet Splittings or Triplet Ground States
Publication -
Hydration of aprotic donor solvents studied by means of FTIR spectroscopy
PublicationThe paper attempts to explain the mutual influence of nonpolar and electron-donor groups on solute hydration,the problem of big importance for biological aqueous systems. Aprotic organic solvents have been used asmodel solutes, differing in electron-donating power. Hydration of acetonitrile, acetone, 2-butanone, andtriethylamine has been studied by HDO and (partially) H2O spectra. The quantitative version of...
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Hydroxide ion hydration in aqueous solutions
PublicationHydratacja anionu hydroksylowego w wodnych roztworach wybranych wodorotlenków metali alkalicznych została zbadana przy pomocy spektroskopii oscylacyjnej FTIR HDO izotopowo rozcieńczonej w H2O. Po raz pierwszy zastosowano do badań nad takimi układami ilościową wersję metody widm różnicowych. Pozwoliła ona na wyodrębnienie widma HDO zaburzonej przez substancję rozpuszczoną. Dane spektralne skonfrontowano z optymalnymi strukturami...
Year 2006
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Mechanism of a Four-Phase Liquid Membrane Oscillator Containing Hexadecyltrimethylammonium Bromide
PublicationBadano zachowanie nitrometanowego oscylatora z membraną ciekłą zawierającego kationowy surfaktant. Początkowo układ składał się z trzech faz: wodnej donorowej zawierającej surfaktant i etanol, membrany ciekłej (kwas pikrynowy w nitrometanie) oraz fazy wodnej akceptorowej zawierającej sacharozę. Podczas procesu oscylacyjnego wytwarzała się nowa fazą X między membraną ciekłą, a fazą akceptorową. Stwierdzono oscylacje różnicy potencjału...
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Simulating Electron Transfer Attachment to a Positively Charged Model Peptide
Publication
Year 2005
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A Theoretical Model for Indirect Dissociative Electron Attachment
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Backbone and Side-Chain Cleavages in Electron Detachment Dissociation (EDD)
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Charge Loss in Gas-Phase Multiply Negatively Charged Oligonucleotides
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Coulomb-Assisted Dissociative Electron Attachment: Application to a Model Peptide
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Inverse Potassium Hydride: A Theoretical Study
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Negatively Charged Xanthine. I. Anions Formed by Canonical Isomers
Publication
Year 2004
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Effects of Base π-Stacking on Damage to DNA by Low-Energy Electrons
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Excess Electron Attachment to Disulfide-Bridged l,l-Cystine. An ab Initio Study
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Theoretical Study of Damage to DNA by 0.2−1.5 eV Electrons Attached to Cytosine
Publication
Year 2003
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Bound-Excited Electronic States of the Anion of 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane
Publication -
Negative Ion Formation in Sodium Chloride TrimerAn ab Initio Study
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The Only Stable State of O2- Is the X 2Πg Ground State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV
Publication
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