Ionization Energies
Mostrando 1-12 de 34 artigos, teses e dissertações.
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1. Structural Study of Phenolic Acids by Triple Quadrupole Mass Spectrometry with Electrospray Ionization in Negative Mode and H/D Isotopic Exchange
This work reports the theoretical and experimental study of fragmentation reactions in the gas phase of five phenolic acids using triple quadrupole mass spectrometry by electrospray ionization in negative ionic mode, as well as the isotope exchange experiments. MS/MS spectra were analyzed to suggest the fragmentation mechanisms, while theoretical calculation
J. Braz. Chem. Soc.. Publicado em: 2020-02
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2. Probing the Pharmacological Parameters, Molecular Docking and Quantum Computations of Plant Derived Compounds Exhibiting Strong Inhibitory Potential Against NS5 from Zika Virus
ABSTRACT Zika virus (ZIKV) is known for microcephaly and neurological disease in humans and the nonstructural proteins of ZIKV play a fundamental role in the viral replication. Among the seven nonstructural proteins, NS5 is the most conserved and largest protein. Two major functional domains of NS5 i.e. methyltransferase (MTase) and RNA-dependent RNA polymer
Braz. arch. biol. technol.. Publicado em: 29/11/2018
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3. Spectroscopic Characterization of Charge Transfer Complexes of TCNE with Aromatic Amines - The First Step of Tricyanovinylation Reaction
The first step of electrophilic aromatic substitution reactions generally involves the formation of charge transfer complexes. Tetracyanoethylene (TCNE) in the presence of aromatic amines forms π-type complexes that subsequently lead to tricyanovinylation reaction. Although this kind of reaction was investigated in the past, the spectroscopic characterizati
J. Braz. Chem. Soc.. Publicado em: 2017-09
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4. Métodos Monte Carlo Quântico e Outer Valence Green s function aplicados na obtenção de energias de ionização de sistemas atômicos e moleculares e na construção e interpretação de diagramas de correlação / Quantum Monte Carlo and Outer Valence Green s function methods applied to obtain ionization energies of atomic and molecular systems and to construction and interpretation of correlation diagrams
The study was divided into 4 parts: Simple Ionization Energies: We evaluated the ability of MQC and OVGF methods in describing the values of the ionization energy of valence and core and tested the use of relaxed wave functions. The range of deviations obtained with the method of diffusion quantum Monte Carlo (MCQD), in relation to the experimental values, i
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 25/03/2011
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5. Aplicação do metodo Monte Carlo Quantico de Difusão no calculo de energias de ionização de camadas interna e valencia em moleculas simples / Application of Diffusion Quantum Monte Carlo method to calculate inner and valence shells ionization energies in simple molecules
Os métodos Monte Carlo Quântico (MCQ) são métodos estocásticos de resolução da equação de Schrödinger que vêm se mostrando como uma alternativa recente e promissora para o cálculo de propriedades eletrônicas. Dentre esses métodos, o Monte Carlo Quântico de Difusão (MCQD) é um dos mais utilizados e baseia-se na solução da equação de Schr�
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 17/07/2009
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6. The use of computational chemistry in the studies of chemical processes involved in electrospray ionization / A utilização da química computacional em processos químicos relacionados à ionização por electrospray
In recent decades, the development of atmospheric ionization techniques improved mass spectrometry, principally for characterization and structural elucidation of high-molecular weight compounds. The development of spray ionization was responsible for the spread of applications and studies of mass spectrometry, where the electrospray ionization is the most v
Publicado em: 2009
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7. DEVELOPING A VERSATILE MONOCHROMATIZATION SYSTEM FOR X-RAYS / DESENVOLVIMENTO DE UM SISTEMA DE MONOCROMATIZAÇÃO VERSÁTIL PARA RAIOS-X
The investigation of the dynamics of the interaction of high-energy X-rays and molecules of biological interest requires the energy of the X-rays to be well defined, so that one can establish the dependence of the molecular ionization and fragmentation patterns as functions of the incident beam energy. For this purpose, a versatile system for the monochromat
Publicado em: 2009
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8. Ionization potentials, dissociation energies and statistical fragmentation of neutral and positively charged small carbon clusters
Dissociation energies, ionization potentials and fragmentation dynamics of neutral, singly- and doubly charged small carbon clusters have been theoretically studied with a combination of the density functional theory, the coupled cluster method and the the statistical model microcanonical Metropolis Monte Carlo. The second ionization potential decreases with
Brazilian Journal of Physics. Publicado em: 2006-06
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9. Dominant screening process in the projectile electron loss for F- + Ar collisions
A comparison between projectile electron loss cross sections for negative, F-, and positive, He+, projectiles is presented for collisions with Ar target. The behavior of the two collision systems is similar for the projectile electron loss with target ionization. For projectile electron loss without target ionization (the so-called screening electron-loss pr
Brazilian Journal of Physics. Publicado em: 2006-06
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10. Differential ionization studies for positron impact
Recent studies of differential ionization by positron impact being performed at the University of Missouri-Rolla are described. Recoil ion-scattered positron and recoil ion-scattered positron-ejected electron coincidences are measured to provide doubly and triply differential ionization data (DDCS and TDCS) for e+ - Ar collisions. The DDCS and TDCS studies a
Brazilian Journal of Physics. Publicado em: 2006-06
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11. CDW and CDW-EIS calculations for FDCSs in highly charged ion impact ionization of helium
In this work we present fully differential cross sections (FDCS) calculations using CDW and CDW-EIS theories for helium single ionization by 100 MeV/amu and 2 MeV/amu C6+ and 3.6 MeV/amu Au24+ and Au53+ ions. We performed our calculations for different momentum transfers and ejected electron energies. We study the influence of the internuclear potential on t
Brazilian Journal of Physics. Publicado em: 2006-06
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12. Multiple ionization effects in x-ray emission induced by heavy ions
The x-ray satellite structure of Pd Lalpha1,2(L3M4,5) transition excited by an impact of O7+ and Ne6+ ions with energies 279 and 178 MeV, respectively, which were measured using a high-resolution von Hamos crystal spectrometer, is discussed in terms of the multi-configuration Dirac-Fock (MCDF) calculations. We demonstrate, by using the arguments of the gener
Brazilian Journal of Physics. Publicado em: 2006-06