Search Results - "Adelia"

Isomeric Separation of Permethylated Glycans by Porous Graphitic Carbon (PGC)-LC-MS/MS at High Temperatures by Zhou, Shiyue, Huang, Yifan, Dong, Xue, Peng, Wenjing, Veillon, Lucas, Kitagawa, Daniel A. S, Aquino, Adelia J. A, Mechref, Yehia

“…Permethylation is a common derivatization method for MS-based glycomic analyses. Permethylation enhances glycan ionization efficiency in positive MS analysis…”
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A Glance at the World

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Development of a passive sampler based on a polymer inclusion membrane for total ammonia monitoring in freshwaters by Almeida, M. Inês G. S., Silva, Adélia M. L., Coleman, Rhys A., Pettigrove, Vincent J., Cattrall, Robert W., Kolev, Spas D.

“…A passive sampler for determining the time-weighted average total ammonia (i.e. molecular ammonia and the ammonium cation) concentration ( C TWA ) in…”
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Current status and future perspectives for energy production from solid biomass in the European industry by Malico, Isabel, Nepomuceno Pereira, Ricardo, Gonçalves, Ana Cristina, Sousa, Adélia M.O.

“…Industrial heat is important in Europe’s energy consumption and dominated by fossil fuels. Therefore, promoting renewables in this sector is vital to move…”
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The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study by Kungwan, Nawee, Plasser, Felix, Aquino, Adélia J A, Barbatti, Mario, Wolschann, Peter, Lischka, Hans

“…The dynamics of the excited-state proton transfer (ESPT) in a cluster of 2-(2'-hydroxyphenyl)benzothiazole (HBT) and hydrogen-bonded water molecules was…”
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Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene–Tetracyanoethylene Complex as a Prototype by Siddique, Farhan, Barbatti, Mario, Cui, Zhonghua, Lischka, Hans, Aquino, Adelia J. A

“…Surface hopping quantum mechanical/molecular dynamics simulations have been performed for the tetracyanoethylene–anthracene complex to investigate the…”
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There's no place like home? An exploration of the mechanisms behind plant litter–decomposer affinity in terrestrial ecosystems by Austin, Amy T, Vivanco, Lucía, González‐Arzac, Adelia, Pérez, Luis I

“…Litter decomposition in terrestrial ecosystems is an important first step for carbon and nutrient cycling, as senescent plant material is degraded and…”
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Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation by Barbatti, Mario, Aquino, Adélia J A, Szymczak, Jaroslaw J, Nachtigallová, Dana, Lischka, Hans

“…Deactivation of UV-excited cytosine is investigated by non-adiabatic dynamics simulations, optimization of conical intersections, and determination of reaction…”
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The UV absorption of nucleobases: semi-classical ab initio spectra simulations by Barbatti, Mario, Aquino, Adelia J A, Lischka, Hans

“…Semi-classical simulations of the UV-photoabsorption cross sections of adenine, guanine, cytosine, thymine, and uracil in gas phase were performed at the…”
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Exploration of Graphene Defect Reactivity toward a Hydrogen Radical Utilizing a Preactivated Circumcoronene Model by Nieman, Reed, Aquino, Adelia J. A, Lischka, Hans

“…A preexisting chemisorbed defect is well-known to increase the reactivity of graphene which is normally chemically inert. Specifically, the presence of…”
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Metalloid and Metal Oxide Nanoparticles Suppress Sudden Death Syndrome of Soybean by Peréz, Cristian D. P, De La Torre Roche, Roberto, Zuverza-Mena, Nubia, Ma, Chuanxin, Shen, Yu, White, Jason C, Pozza, Edson A, Pozza, Adélia A. A, Elmer, Wade H

“…Soybeans (Glycine max) (V3 stage) were sprayed once with nanoparticles (NPs) of AgO, B, CeO, CuO, MnO, MoO3, SiO, TiO, or ZnO and exposed to Fusarium…”
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Electronically Excited States in Poly(p‑phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations by Panda, Aditya N, Plasser, Felix, Aquino, Adelia J. A, Burghardt, Irene, Lischka, Hans

“…Ab initio second-order algebraic diagrammatic construction (ADC(2)) calculations using the resolution of the identity (RI) method have been performed on…”
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Fluorination of an Alumina Surface: Modeling Aluminum–Fluorine Reaction Mechanisms by Padhye, Richa, Aquino, Adelia J. A, Tunega, Daniel, Pantoya, Michelle L

“…Density functional theory (DFT) calculations were performed to examine exothermic surface chemistry between alumina and four fluorinated, fragmented molecules…”
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Effects of urban morphology on anthropogenic heat dispersion in tropical high-density residential areas by Adelia, A.S., Yuan, C., Liu, L., Shan, R.Q.

“…Anthropogenic heat is constantly emitted to the urban environment in which could trigger a vicious cycle: risen the air temperature, subsequently increase the…”
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Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for cis-/trans-Diindenoacenes and Related Benzothiophene-Capped Oligomers as Revealed by Extended Multireference Calculations by Nieman, Reed, Silva, Nadeesha J, Aquino, Adelia J. A, Haley, Michael M, Lischka, Hans

“…The biradicaloid character of different types of polycyclic aromatic hydrocarbons is an important quality that guides the development of new materials with…”
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Doping Capabilities of Fluorine on the UV Absorption and Emission Spectra of Pyrene-Based Graphene Quantum Dots by Liu, Bo, Aquino, Adelia J. A, Nachtigallová, Dana, Lischka, Hans

“…Functionalization of quantum carbon dots (QCDs) and graphene quantum dots (GQDs) is a popular way to tune their optical spectra increasing their potential…”
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UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions by Plasser, Felix, Aquino, Adelia J. A, Hase, William L, Lischka, Hans

“…A detailed investigation of the excited states accessed by UV absorption in alternating DNA duplexes was performed by means of an extensive sampling of intra-…”
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Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes by Aquino, Adélia A J, Borges, Jr, Itamar, Nieman, Reed, Köhn, Andreas, Lischka, Hans

“…A comprehensive theoretical study of the electronically excited states in complexes between tetracyanoethylene (TCNE) and three aromatic electron donors,…”
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Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide by Silva, Nadeesha J, Tunega, Daniel, Korzeniewski, Carol, Lischka, Hans, Aquino, Adelia J. A

“…The microhydration effects on two polymer electrolyte membrane materials, Nafion and bis­[(perfluoroalkyl)­sulfonyl] imide (PFSI), were investigated by…”
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On the Cooperative Origin of Solvent-Enhanced Symmetry-Breaking Charge Transfer in a Covalently Bound Tetracene Dimer Leading to Singlet Fission by Mattos, Rafael S., Burghardt, Irene, Aquino, Adelia J. A., Cardozo, Thiago M., Lischka, Hans

“…Singlet fission in covalently bound acene dimers in solution is driven by the interplay of excitonic and singlet correlated triplet 1(TT) states with…”
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