Exploració per tema "Estructura molecular"

Ara es mostren els items 1-12 de 12

    • Behaviour of the anomalous regions of the Continuos Shouldered Well isotropic soft-core potential 

      Vilaseca Mainar, Pol (Universitat Politècnica de Catalunya, 2009-09-14)
      Projecte Final de Màster Oficial
      Accés obert
      Using molecular dynamics we simulate a system of particles interacting through a continuous isotropic pairwise coresoftened potential, proposed by Giancarlo Franzese, consisting on a repulsive shoulder and an attractive ...

    • Computational investigation of the conformational profile of the four stereomers of Ac-L-Pro-c(3)Phe-NHMe (c(3)Phe= 2,3-methanophenylalanine) 

      Rodríguez García, Alejandro; Cantó Silva, Josep; Corcho Sánchez, Francisco José; Pérez González, Juan Jesús (2009)
      Article
      Accés restringit per política de l'editorial
      The present report regards a computational study aimed at assessing the conformational profile of the four stereoisomers of the peptide Ace-Pro-c3Phe-NMe, previously reported to exhibit b-turn structures in dichloromethane ...

    • Imaging an isolated water molecule using a single electron wave packet 

      Liu, Xinyao; Amini, Kasra; Steinle, Tobias; Sánchez, Aurelien; Belsa Carné, Blanca Maria; Moniruzzaman, Shaikh; Steinmetzer, Johannes; Anh-Thu, Le (American Institute of Physics (AIP), 2019-07-14)
      Article
      Accés obert
      Observing changes in molecular structure requires atomic-scale Ångstrom and femtosecond spatio-temporal resolution. We use the Fourier transform (FT) variant of laser-induced electron diffraction (LIED), FT-LIED, to directly ...

    • Modeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene 

      Bertran Cànovas, Òscar; Torras Costa, Juan; Alemán Llansó, Carlos (2010-06-03)
      Article
      Accés restringit per política de l'editorial
      A comprehensive theoretical study about the structural and electronic molecular properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl)phenyl)thiophene] and its model oligomers has been ...

    • Molecular conformation in organic films from quantum chemistry ab initio calculations and second harmonic spectroscopy 

      Macovez, Roberto; López, Núria; Mariano, Marina; Maymó Camós, Marc; Martorell Pena, Jordi (2012-11-30)
      Article
      Accés restringit per política de l'editorial
      Identifying molecular species and conformations at surfaces is of interest for both catalytic and biointerfacial research. Here, we present an extinction and second harmonic spectroscopy study of films of crystal violet ...

    • Poly(2-thiophene-3-yl-malonic acid), a Polythiophene with Two Carboxylic Acids Per Repeating Unit 

      Bertran Cànovas, Òscar; Armelín Diggroc, Elaine Aparecida; Estrany Coda, Francesc; Gomes, Alex; Torras Costa, Juan; Alemán Llansó, Carlos (2010-04-22)
      Article
      Accés restringit per política de l'editorial
      A new substituted polythiophene derivative bearing malonic acid, poly(2-thiophen-3-yl-malonic acid), has been prepared and characterized using a strategy that combines both experimental and theoretical methodologies. The ...

    • Probabilistic graphlets capture biological function in probabilistic molecular networks 

      Doria Belenguer, Sergio; Youssef, Markus Kirolos; Böttcher, René; Malod-Dognin, Noël; Pržulj, Nataša (Oxford University Press, 2020-12-29)
      Article
      Accés obert
      Motivation: Molecular interactions have been successfully modeled and analyzed as networks, where nodes represent molecules and edges represent the interactions between them. These networks revealed that molecules with ...

    • Scalability analysis of Dalton, a molecular structure program 

      Aguilar, Xavier; Schliephake, Michael; Vahtras, Olav; Giménez Lucas, Judit; Laure, Erwin (Elsevier, 2013-10)
      Article
      Accés restringit per política de l'editorial
      Dalton is a molecular electronic structure program featuring common methods of computational chemistry that are based on pure quantum mechanics (QM) as well as hybrid quantum mechanics/molecular mechanics (QM/MM). It is ...

    • Scaling Dalton: a molecular electronic structure program 

      Aguilar, Xavier; Schliepake, Michael; Vahtras, Olav; Giménez Lucas, Judit; Laure, Erwin (Institute of Electrical and Electronics Engineers (IEEE), 2011)
      Text en actes de congrés
      Accés restringit per política de l'editorial
      Dalton is a molecular electronic structure program featuring common methods of computational chemistry that are based on pure quantum mechanics (QM) as well as hybrid quantum mechanics/molecular mechanics (QM/MM). It is ...

    • Simulation of electron exoemission induced by material loading 

      Llop Balsebre, Andrea (Universitat Politècnica de Catalunya, 2021-11-01)
      Projecte Final de Màster Oficial
      Accés obert
      Realitzat a/amb:   Rīgas Tehniskā universitāte
      In this thesis the connection between the elongation of the atomic bonds and the emission current in two types of materials: metals and semiconductors has been studied and identified. With this relation,two models have ...

    • Síntesis de ATP en matrices de microfibras: desarrollo de un motor celular in-vitro 

      Triviño Vence, Valentina (Universitat Politècnica de Catalunya, 2020-06-22)
      Treball Final de Grau
      Accés obert
      El ATP (adenosín trifosfato) es la molécula energética por excelencia en los sistemas biológicos. Por esto, diferentes procesos y funciones biológicas son dependientes de ATP, p.e. el transporte activo de macromoléculas, ...

    • State of the art of molecular visualization in immersive virtual environments 

      Kuták, David; Vázquez Alcocer, Pere Pau; Isenberg, Tobias; Krone, Michael; Baaden, Marc; Byska, Jan; Kozliková, Barbora; Miao, Haichao (2023-09)
      Article
      Accés obert
      Visualization plays a crucial role in molecular and structural biology. It has been successfully applied to a variety of tasks, including structural analysis and interactive drug design. While some of the challenges in ...