Examinando por Materia "DYNAMICS"

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    Ítem
    (H 3N-BH 3) 4: The ammonia borane tetramer
    (ROYAL SOC CHEMISTRY, 2012-01-01) Guerra, Doris; David, Jorge; Restrepo, Albeiro; Universidad EAFIT. Departamento de Ciencias Básicas; Electromagnetismo Aplicado (Gema)
    For this special edition of PCCP dealing with prediction of new molecules using quantum mechanical methods, we propose a structure for (H 3N-BH 3) 4, the isolated ammonia borane tetramer in gas phase, for which there are no experimental reports. The structure, belonging to the S 4 point group, was found at the MP2/6-311++G(d,p) level of theory; the total energy was computed at the CCSD(T) level including BSSE correction, affording a binding energy of 40.1 kcal mol -1. The tetramer is stabilized by a network of dihydrogen bonds. We study the stabilizing interactions via QTAIM, obtaining eight N-H d+? d-H-B bonding interactions characterized as hydrogen bonds by application of the Koch-Popelier rules; in addition, two highly controversial B-H d-? d-H-B interactions are also predicted by a topological analysis of the electron density. This journal is © 2012 the Owner Societies.
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    Ítem
    Mean-Field Semantics for a Process Calculus for Spatially-Explicit Ecological Models
    (OPEN PUBL ASSOC, 2016-01-01) Toro, Mauricio; Philippou, Anna; Arboleda, Sair; Puerta, Maria; Velez S, Carlos M.; Universidad EAFIT. Escuela de Ciencias; Modelado Matemático
    We define a mean-field semantics for S-PALPS, a process calculus for spatially-explicit, individual-based modeling of ecological systems. The new semantics of S-PALPS allows an interpretation of the average behavior of a system as a set of recurrence equations. Recurrence equations are a useful approximation when dealing with a large number of individuals, as it is the case in epidemiological studies. As a case study, we compute a set of recurrence equations capturing the dynamics of an individual-based model of the transmission of dengue in Bello (Antioquia), Colombia.
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    Ítem
    Mean-Field Semantics for a Process Calculus for Spatially-Explicit Ecological Models
    (OPEN PUBL ASSOC, 2016-01-01) Toro, Mauricio; Philippou, Anna; Arboleda, Sair; Puerta, Maria; Velez S, Carlos M.; Toro, Mauricio; Philippou, Anna; Arboleda, Sair; Puerta, Maria; Velez S, Carlos M.; Universidad EAFIT. Departamento de Ingeniería de Sistemas; I+D+I en Tecnologías de la Información y las Comunicaciones
    We define a mean-field semantics for S-PALPS, a process calculus for spatially-explicit, individual-based modeling of ecological systems. The new semantics of S-PALPS allows an interpretation of the average behavior of a system as a set of recurrence equations. Recurrence equations are a useful approximation when dealing with a large number of individuals, as it is the case in epidemiological studies. As a case study, we compute a set of recurrence equations capturing the dynamics of an individual-based model of the transmission of dengue in Bello (Antioquia), Colombia.
  • No hay miniatura disponible
    Ítem
    Mean-Field Semantics for a Process Calculus for Spatially-Explicit Ecological Models
    (OPEN PUBL ASSOC, 2016-01-01) Toro, Mauricio; Philippou, Anna; Arboleda, Sair; Puerta, Maria; Velez S, Carlos M.; Toro, Mauricio; Philippou, Anna; Arboleda, Sair; Puerta, Maria; Velez S, Carlos M.; Universidad EAFIT. Departamento de Ciencias; Matemáticas y Aplicaciones
    We define a mean-field semantics for S-PALPS, a process calculus for spatially-explicit, individual-based modeling of ecological systems. The new semantics of S-PALPS allows an interpretation of the average behavior of a system as a set of recurrence equations. Recurrence equations are a useful approximation when dealing with a large number of individuals, as it is the case in epidemiological studies. As a case study, we compute a set of recurrence equations capturing the dynamics of an individual-based model of the transmission of dengue in Bello (Antioquia), Colombia.