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Wyniki wyszukiwania dla: ab initio quantum chemistry methods
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Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
PublikacjaThe high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3–10.8 eV (290–115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured...
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Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
PublikacjaThe high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate, C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). 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 strengths. Also, the photoabsorption cross sections...
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Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
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Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen.
PublikacjaPoliczono adiabatyczne potencjały oddziaływania między jonem siarki i wodoru. Dokonano obliczeń nieadiabatycznych sprzężeń pomiędzy tymi potencjałami. Obliczenia wykazały, że należy wziąć pod uwagę niezbadany wcześniej poziom energetyczny jonu siarki aby dokładnie wyjaśnić mechanizm przechwytu ładunku.
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Insight into Phase Stability in the Mg-Pt System. The Ab Initio Calculations
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Insight into Phase Stability in the Mg-Pd System: The Ab Initio Calculations
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublikacjaGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublikacjaN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Non-ionic and zwitterionic forms of neutral arginine – an ab initio study
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Negative Ion Formation in Sodium Chloride TrimerAn ab Initio Study
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Ab initio and nuclear inelastic scattering studies of Fe3Si/GaAs heterostructures
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublikacjaMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Justyna Płotka-Wasylka dr hab. inż.
OsobyUrodziła się w Słupsku (24.03.1986).W 2005 roku ukończyła I Liceum Ogólnokształcące im. Jana II Sobieskiego w Wejherowie i rozpoczęła studia na Wydziale Chemicznym Politechniki Gdańskiej. Po ich ukończeniu w 2010 rozpoczęła pracę naukową na tej uczelni, uzyskując w 2014 roku stopień doktora nauk chemicznych. Tematem jej rozprawy doktorskiej, wykonywanej pod kierunkiem prof. Marka Biziuka oraz dr Caluma Morrisona (Uniwersytet w...
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Re-optimization of the binary Sb − Se system aided by ab-initio calculations
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Phase diagram, thermodynamic studies, and ab-initio calculations of the Ge-Li system
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On the Pb-Pd system. Calorimetric studies and ab-initio aided thermodynamic calculations
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An ab initio study on BeX3− superhalogen anions (X = F, Cl, Br)
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Ab initio studies of phonons in MgO by the direct method including LO mode
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Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations
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Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
PublikacjaThe 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...
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A new look at two polymorphic crystal structures of dibenzoylmethane: relationship between the crystal packing and the hydrogen atom position revealed by quantum chemistry and quantum crystallography methods
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Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations
PublikacjaThe highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) 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...
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublikacjaThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Thermodynamic modeling of the Sb–Te system supported by DSC measurement and ab initio calculations
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Excess Electron Attachment to Disulfide-Bridged l,l-Cystine. An ab Initio Study
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An ab initio study on MgX3− and CaX3− superhalogen anions (X=F, Cl, Br)
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BX4− and AlX4− Superhalogen Anions (X = F, Cl, Br): An ab Initio Study
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Ab initio and experimental studies of polarization and polarization related fields in nitrides and nitride structures
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Experimental and ab initio study of the Ag–Li system for energy storage and high-temperature solders
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First Evidence of Rhombic (NaCl)2-. Ab Initio Reexamination of the Sodium Chloride Dimer Anion
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Advances in Quantum Chemistry
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Ab-initio investigations for structural, mechanical, optoelectronic, and thermoelectric properties of Ba2SbXO6 (X Nb, Ta) compounds
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Ab-initio investigations for structural, mechanical, optoelectronic, and thermoelectric properties of Ba2SbXO6 (X Nb, Ta) compounds
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Dimeric structure of the N-terminal domain of PriB protein from Thermoanaerobacter tengcongensis solved ab initio
PublikacjaPriB is one of the components of the bacterial primosome, which catalyzes the reactivation of stalled replication forks at sites of DNA damage. The N-terminal domain of the PriB protein from the thermophilic bacterium Thermoanaerobacter tengcongensis (TtePriB) was expressed and its crystal structure was solved at the atomic resolution of 1.09 Å by direct methods. The protein chain, which encompasses the first 104 residues of the...
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
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Ab initio studies of the structure, physicochemical properties and behavior of lead chlorides and chloroplumbate anions in gaseous and aqueous phases
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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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Tailoring optical constants of few-layer black phosphorus coatings: Spectroscopic ellipsometry approach supported by ab-initio simulation
Publikacja2D black phosphorus (BP) has attracted extensive attention as an anisotropic platform for novel optoelectronic and polarizing optics applications. Insight into the factors that tune the optical and polarizing properties of 2D BP reveals their essential influence on BP-based photonic and optoelectronic devices. In this work, studies of the optical constants of few-layer black phosphorus coatings are studied and discussed, with particular...
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Design of selective substrates of proteinase 3 using combinatorial chemistry methods
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Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol
PublikacjaThe electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms...
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Development of sensitive cathepsin G fluorogenic substrate using combinatorial chemistry methods
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Selection of New Chromogenic Substrates of Serine Proteinases Using Combinatorial Chemistry Methods
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Journal of Analytical Methods in Chemistry
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublikacjaEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems
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Valence and ionic lowest-lying electronic states of small esters studied by high resolution vacuum ultraviolet photoabsorption, photoelectron spectroscopy and ab initio calculations
PublikacjaEsters are an important class of oxygenated volatile organic compounds used in food flavorings, perfumes and other cosmetic products. They are present in fruits and pheromones and are emitted to the atmosphere naturally. Esters are also formed in the atmosphere as a product of the oxidation of ethers. Some of them form poly-molecule chains and are used in plastics. Phosphoesters form DNA backbone, while nitroesters are known for...
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Wojciech Wojnowski dr inż.
OsobyUkończył V Liceum Ogólnokształcące w Gdańsku w klasie o profilu matematyczno-fizycznym z wykładowym językiem angielskim. W 2009 roku rozpoczął studia na Wydziale Chemicznym PG na kierunku technologia chemiczna, uzyskując w 2012 roku tytuł inżyniera, a w 2013 tytuł magistra. W latach 2013–2015 studiował sinologię na Uniwersytecie w Nankinie dzięki uzyskaniu Stypendium Rządu ChRL. Po powrocie do Polski w 2015 roku rozpoczął studia...
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Leszek Ziemczonek dr
OsobyUniversity education 1973-1978 – Nicolaus Copernicus University in Toruń, University of Gdańsk in Gdańsk, Mathematical Physics, M. Sc. 1979 – Diploma of Postgraduate Studies, Pedagogics 1989 – Institute of Physics, Polish Academy of Sciences in Warsaw, Theoretical Physics, Ph. D. 2010-2012 – Diploma of Postgraduate Studies, Mathematics Training: · 09.1983 – Trieste (Italy) – International Centre for Theoretical Physics...