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Wyniki wyszukiwania dla: ab initio quantum chemistry methods
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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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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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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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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 experimental studies of polarization and polarization related fields in nitrides and nitride structures
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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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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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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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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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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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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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Advances in 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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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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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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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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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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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...
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Analytical Methods in Environmental Chemistry Journal
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Dane BadawczeThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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JOURNAL OF AUTOMATED METHODS & MANAGEMENT IN CHEMISTRY
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Optimization of the femtosecond laser impulse for excitation and the spin-orbit-mediated dissociation in the NaRb molecule
Dane BadawczeHigh accuracy ab initio potential energy curves (1tSigma+, 2sSigma+, 1tPi), electronic transition dipole moment function (1tSigma+ - 1tPi), and spin-orbit coupling (2sSigma+ - 1tPi) have been calculated for the NaRb molecule. The time-dependent excitation and dissociation processes in the polar alkali diatomic NaRb molecule and the quantum properties...
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Comparison of Cu1.3Mn1.7O4 spinels doped with Ni or Fe and synthesized via wet chemistry and solid-state reaction methods, designed as potential coating materials for metallic interconnects
PublikacjaThe influence of the method applied to synthesize Cu-Mn-O spinel was evaluated. The methods selected for the investigation were EDTA gel processes and solid-state reaction synthesis. From the obtained powders, sinters were prepared and assessed in terms of their properties as potential coating materials. Additionally, the influence of Ni and Fe dopants was evaluated. The results show that the EDTA gel processes method seems to...
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New chromogenic substrates of human neutrophil cathepsin G containing non-natural aromatic amino acid residues in position P1 selected by combinatorial chemistry methods
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Jacek Namieśnik prof. dr hab. inż.
OsobyUrodził się 10 grudnia 1949 r. w Mogilnie, zmarł 14 kwietnia 2019 r. w Gdańsku – polski chemik, profesor nauk chemicznych, specjalizujący się w chemii analitycznej i środowiskowej. Rektor Politechniki Gdańskiej w latach 2016–2019. Studia wyższe ukończył w 1972 r. na Wydziale Chemicznym Politechniki Gdańskiej, uzyskując tytuł magistra inżyniera chemika. W 1972 r. rozpoczął pracę na Politechnice Gdańskiej, gdzie w 1978 r. obronił...
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Jan Kozicki dr hab. inż. arch.
OsobyW roku 2002 po uzyskaniu dyplomu magistra inżyniera w zakresie konstrukcji budowlanych podjął pracę na Wydziale Inżynierii Lądowej i Środowiska PG. W 2004 roku uzyskał dyplom magistra architekta na Wydziale Architektury za projekt stacji badawczej na Marsie. Doktorat obronił w 2007 roku w zakresie modelowania numerycznego w dynamice klasycznej. W 2013 roku uzyskał licencjat z zakresu fizyki teoretycznej na Uniwersytecie Gdańskim....
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QUEUE II Winter School
Kursy OnlineQUEUE = QUantum and molEcUlEsIt's a school organized for all those young scientists and students who wish to learn on the basics and advances in quantum ideas and methodologies and its practical applications for living problems in chemistry, electrochemistry and material sciences. The students will learn on how to perform the quantum-chemical computations, because we have planned a big block of laboratories, aside from lectures,...
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QUEUE I Summer School
Kursy OnlineQUEUE = QUantum and molEcUlEsIt's a school organized for all those young scientists and students who wish to learn on the basics and advances in quantum ideas and methodologies and its practical applications for living problems in chemistry, electrochemistry and material sciences. The students will learn on how to perform the quantum-chemical computations, because we have planned a big block of laboratories, aside from lectures,...
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QUEUE III Summer School
Kursy OnlineQUEUE = QUantum and molEcUlEsIt's a school organized for all those young scientists and students who wish to learn on the basics and advances in quantum ideas and methodologies and its practical applications for living problems in chemistry, electrochemistry and material sciences. The students will learn on how to perform the quantum-chemical computations, because we have planned a big block of laboratories, aside from lectures,...
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Materials science. Quantum particle approach. 2022.
Kursy Onlinequantum methods for materials and molecular modeling.
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Material Science Quantum Particle Approach 2021
Kursy Onlinequantum methods for materials and molecular modeling.
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Imidazolium silanethiolates relevant to the active site of cysteineproteases. A cooperative effect in a chain of NH(+)...S(-) hydrogenbonds
PublikacjaThree imidazolium silanethiolates relevant to the active site of cysteine proteases have been synthesized and investigated by X-ray diffraction, IR spectroscopy and computational methods. As indicated by crystallographic and FT-IR data in the solid state, the transfer of proton from thiol to imidazole takes place and a thiolato-imidazolium ion pair is formed. The FT-IR spectra of crystalline imidazolium silanethiolates exhibit...
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Molecular geometry and optical activity of helically chiral N-nitrosamines derived from 1,2,3,4-tetrahydro- and 1,2,3,4,7,8,9,10-octahydro-1,10-phenanthroline
PublikacjaX-ray crystallographic analysis of the title N-nitrosamines revealed that they assume helical conformations in the solid state. Nitrosamines 1b and 2b were resolved by inclusion crystallization with optically active diols (TADDOLs). The absolute configuration of the guest molecules in the complexes 1b·3b and 2b·3b was assigned as M. The optical activity of the resolved compounds is manifested by their solid state CD spectra, which...
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The XRD diffraction patterns of La0.3Sr1.7Fe1.5Mo0.5O6 powder calcined at 1200oC in air
Dane BadawczeThe dataset includes XRD patterns of La0.3Sr1.7Fe1.5Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1200oC for 12 h in air.