Search Results - "Hadad, C."

Microsolvation of dimethylphosphate: a molecular model for the interaction of cell membranes with water by Ibargüen, César, Manrique-Moreno, Marcela, Hadad, C Z, David, Jorge, Restrepo, Albeiro

“…We present an exhaustive stochastic search of the quantum conformational spaces of the (CH(3)O)(2)PO(2)(-) + nH(2)O (n = 1,2,3) systems. We uncover structural,…”
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Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4) by Moreno, Norberto, Ferraro, Franklin, Flórez, Elizabeth, Hadad, C Z, Restrepo, Albeiro

“…A study of AumPtn(m + n = 4) clusters with and without spin-orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA…”
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A combined experimental and computational study of the molecular interactions between anionic ibuprofen and water by Zapata-Escobar, Andy, Manrique-Moreno, Marcela, Guerra, Doris, Hadad, C Z, Restrepo, Albeiro

“…In this work, we report a detailed study of the microsolvation of anionic ibuprofen, Ibu(-). Stochastic explorations of the configurational spaces for the…”
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Potential Energy Surfaces of WC6 Clusters in Different Spin States by Hadad, C. Z, Florez, Elizabeth, Merino, Gabriel, Cabellos, José Luis, Ferraro, Franklin, Restrepo, Albeiro

“…Stochastic explorations of the structural possibilities of neutral WC6 clusters in several spin states lead to very rich and complex potential energy surfaces,…”
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Spin–Orbit Coupling Effects in Au m Pt n Clusters (m + n = 4) by Moreno, Norberto, Ferraro, Franklin, Flórez, Elizabeth, Hadad, C. Z, Restrepo, Albeiro

“…A study of Au m Pt n (m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA…”
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Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n− series by Giraldo, Carolina, Ferraro, Franklin, Hadad, C Z, Riuz, Lina, Tiznado, William, Osorio, Edison

“…New stable hydrogen-rich metallic hydrides are designed by systematic transformations of the stable known Al4H7− species, carried out by successive…”
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Nanocrystalline cellulose-fullerene: Novel conjugates by Herreros-López, A., Carini, M., Da Ros, T., Carofiglio, T., Marega, C., La Parola, V., Rapozzi, V., Xodo, L.E., Alshatwi, Ali A., Hadad, C., Prato, M.

“…•The covalent functionalization of NCC with fullerene derivatives is described.•The obtained derivatives were fully characterized using spectroscopic technics…”
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Up-Conversion and Migration by Energy Transfer: A Mixed Model for Doped Luminescent Solids by Ferraro, F, Hadad, C. Z

“…From a fundamental and technological perspective energy transfer up-conversion in luminescent solids is a very important phenomenon that requires different…”
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Structure and reactivity of the (1)Au6Pt clusters by David, Jorge, Guerra, Doris, Hadad, C Z, Restrepo, Albeiro

“…In this paper we report the geometries, properties, and reactivity descriptors of 12 structural isomers located on the MP2/SDDALL potential energy surface of…”
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Insights on the structural and electronic properties of ScC n + , YC n + , LaC n + (n = 3–6) systems by Osorio, Edison, Ferraro, Franklin, Hadad, C. Z., Rabanal-León, Walter A., Tiznado, William

“…The nature of the chemical bonds in the EC3+, EC4+, EC5+, and EC6+ species (E = Sc, Y and La) has been examined in depth using a combination of different…”
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Understanding the nature of bonding interactions in the carbonic acid dimers by Zapata–Escobar, Andy D., Murillo–López, Juliana Andrea, Hadad, C. Z., Restrepo, Albeiro

“…Carbonic acid dimer, (CA) 2 , (H 2 CO 3 ) 2 , helps to explain the existence of this acid as a stable species, different to a simple sum between carbon dioxide…”
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Structure and bonding in WC n (n = 2–5) clusters by Flórez, Elizabeth, Merino, Gabriel, Cabellos, José Luis, Ferraro, Franklin, Restrepo, Albeiro, Hadad, C. Z.

“…Stochastic explorations of the configurational spaces for WCn (n = 2–5) clusters lead to densely populated spin states at each molecularity. We found 8, 16,…”
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Effect of the Euclidean dimensionality on the energy transfer up-conversion luminescence by Mejía, Leopoldo, Hadad, C.Z.

“…[Display omitted] •Energy transfer up-conversion follows the 1D> 2D> 3D tendency at initial times, but 3D> 2D> 1D at later times.•Under continuous excitation…”
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A Microscopic−Macroscopic Analysis for Mixed Energy Transfer Schemes in Doped Amorphous Solids by Ferraro, F, Hadad, C. Z

“…In this study we propose a methodology to treat mixed and more complex energy transfer schemes to reach the time-dependent intensities of luminescence in doped…”
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Metastases to the breast, an uncommon diagnosis: what do radiologists need to know? by Pesce, K, Chico, M J, Delgado, J Sanabria, Sierra, A C Zabala, Hadad, C, Wernicke, A

“…To analyze the imaging characteristics of histologically diagnosed metastases to the breast. We selected patients histologically diagnosed with metastases to…”
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The Interplay of Theory and Experiment in the Study of Phenylnitrene by Borden, Weston Thatcher, Gritsan, Nina P, Hadad, Christopher M, Karney, William L, Kemnitz, Carl R, Platz, Matthew S

“…The intra- and intermolecular chemistry of phenylnitrene (PhN), its singlet−triplet energy separation, and its electronic spectra are interpreted with the aid…”
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Computational Analysis of the Potential Energy Surfaces of Glycerol in the Gas and Aqueous Phases:  Effects of Level of Theory, Basis Set, and Solvation on Strongly Intramolecularly Hydrogen-Bonded Systems by Callam, Christopher S, Singer, Sherwin J, Lowary, Todd L, Hadad, Christopher M

“…The 126 possible conformations of 1,2,3-propanetriol (glycerol) have been studied by ab initio molecular orbital and density functional theory calculations in…”
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Thermoluminescence glow curves analysis of pure and CeO2-doped Li2O―Al2O3―SiO2 glass ceramics by OSORIO, Edison, GUTIERREZ, Omar D, PAUCAR, Carlos G, HADAD, C. Z

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A Laser Flash Photolysis and Quantum Chemical Study of the Fluorinated Derivatives of Singlet Phenylnitrene by Gritsan, Nina P, Gudmundsdóttir, Anna Dóra, Tigelaar, Dean, Zhu, Zhendong, Karney, William L, Hadad, Christopher M, Platz, Matthew S

“…Laser flash photolysis (LFP, Nd:YAG laser, 35 ps, 266 nm, 10 mJ or KrF excimer laser, 10 ns, 249 nm, 50 mJ) of 2-fluoro, 4-fluoro, 3,5-difluoro, 2,6-difluoro,…”
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Conformational Studies of Methyl 3-O-Methyl-α-d-arabinofuranoside:  An Approach for Studying the Conformation of Furanose Rings by Houseknecht, Justin B, McCarren, Patrick R, Lowary, Todd L, Hadad, Christopher M

“…A computational method for probing furanose conformation has been developed using a methylated monosaccharide derivative 1. First, a large library of…”
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