Exploració per autor "Pardo Soto, Luis Carlos"Més informacióMés informació

Ara es mostren els items 29-48 de 52

    • On the atomic structure of cocaine in solution 

      Johnston, Andrew J; Busch, Sebastian; Pardo Soto, Luis Carlos; Callear, Samantha K.; Biggin, Philip C.; McLain, Sylvia E. (2016)
      Article
      Accés obert
      Cocaine is an amphiphilic drug which has the ability to cross the blood–brain barrier (BBB). Here, a combination of neutron diffraction and computation has been used to investigate the atomic scale structure of cocaine in ...

    • On the microscopic mechanism behind the purely orientational disorder-disorder transition in the plastic phase of 1-chloroadamantane 

      Vispa, Alessandro; Monserrat, D.; Cuello, G. J.; Fernandez-Alonso, Felix; Mukhopadhyay, S.; Demmel, F.; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos (2017-08-14)
      Article
      Accés obert
      Globular molecules of 1-chloroadamantane form a plastic phase in which the molecules rotate in a restrained way, but with their centers of mass forming a crystalline ordered lattice. Plastic phases can be regarded as test ...

    • On the microscopic origin of the cryoprotective effect in lysine solutions 

      Henao, Andrés; Ruiz Tabbia, Guadalupe Natalia; Steinke, Nicola; Cerveny Murcia, Silvina; Macovez, Roberto; Busch, Sebastian; McLain, Sylvia E.; Lorenz, Christian D.; Pardo Soto, Luis Carlos (2020-04-07)
      Article
      Accés obert
      The amino acid lysine has been shown to prevent water crystallization at low temperatures in saturated aqueous solutions [S. Cerveny and J. Swenson, Phys. Chem. Chem. Phys., 2014, 16, 22382–22390]. Here, we investigate two ...

    • On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility 

      Henao Aristizábal, Andrés; Johnston, Andrew J; Guàrdia Manuel, Elvira; McLain, Sylvia E.; Pardo Soto, Luis Carlos (2016-09-07)
      Article
      Accés obert
      Although they are both highly polar liquids, there are a number of compounds, such as many pharmaceuticals, which show vastly different solubilities in methanol compared with water. From theories of the hydrophobic effect, ...

    • On the structure of prilocaine in aqueous and amphiphilic solutions 

      Silva-Santisteban López, Alvaro; Steinke, Nicola; Johnston, Andrew J; Ruiz Tabbia, Guadalupe Natalia; Pardo Soto, Luis Carlos; McLain, Sylvia E. (2017-05-28)
      Article
      Accés obert
      The solvation of prilocaine has been investigated in pure water and in an amphiphilic methanol/water solution using a combination of neutron diffraction with isotopic substitution augmented by Empirical Potential Structure ...

    • On the structure of water and chloride ion interactions with a peptide backbone in solution 

      Busch, Sebastian; Pardo Soto, Luis Carlos; O'Dell, William B.; Bruce, Chrystal D.; Lorenz, Christian D.; McLain, Sylvia E. (2013-12-28)
      Article
      Accés restringit per política de l'editorial
      The arrangement of water and chloride ions around a model peptide (glycyl-L-prolyl-glycine-NH2) was investigated using Molecular Dynamics (MD) simulations and complementary Empirical Potential Structure Refinement (EPSR) ...

    • Pendulum dynamics in an amusement park 

      Gurri Pérez, Pol; Amat, David; Espar Masip, Joan; Puig, Jordi; Jiménez Machado, Gerard; Sendra Molins, Lluc; Pardo Soto, Luis Carlos (2017-05-01)
      Article
      Accés obert
      Pendulums have long been used to to determine the kinematics of non-inertial rotating systems. A proper study of this classical mechanical device under the action of a rotating reference frame can fully describe the behavior ...

    • Polymorphism in halogen-ethane derivatives: CCl3-CF2Cl and CF3-CF2Cl 

      Negrier, Philippe; Barrio Casado, María del; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos; Mondieig, Denise (2012-01-03)
      Article
      Accés restringit per política de l'editorial
      Molecular crystals of halogen–ethane derivatives C2X6–nYn (X = Cl, Y = F) are known to display order–disorder phase transitions involving changes of the translational, orientational, and conformational order. The appearance ...

    • Polymorphism with conformational isomerism and incomplete crystallization in solid ethanolamine 

      Romanini, Michela; Negrier, Philippe; Tripathi, Pragya; Gournis, Dimitrios; Lira, Kyriaki-Marina; Barrio Casado, María del; Pardo Soto, Luis Carlos; Tamarit Mur, José Luis; Macovez, Roberto (2019-09-25)
      Article
      Accés obert
      We employ calorimetry, Rietveld refinement of X-ray powder diffraction, broadband dielectric spectroscopy and molecular dynamics simulations, to investigate the phase behavior, crystal structure, dc conductivity and ...

    • Relaxation dynamics vs crystallization kinetics in the amorphous state: the case of Stiripentol 

      Ruiz, Guadalupe N.; Romanini, Michela; Barrio Casado, María del; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos; Macovez, Roberto (2017-11-06)
      Article
      Accés obert
      With the aim of finding a correlation between the crystallization kinetics and the molecular dynamics of a substance that would allow prediction of its crystallization time as a function of temperature for a given a ...

    • Reply to the 'Comment on ''On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility'' 

      Pardo Soto, Luis Carlos; McLain, Sylvia E. (Royal Society of Chemistry (RSC), 2018-09-13)
      Article
      Accés obert
      In his comment on a recent publication by us, G. Graziano claims that solubility differences of indole in methanol and water can be rationalized by the reversible work needed to create a cavity in the solvent of the size ...

    • Role of steric and electrostatic effects in the short-range order of quasitetrahedral molecular liquids 

      Pothoczki, Sz.; Ottochian, A.; Rovira Esteva, Muriel; Pardo Soto, Luis Carlos; Tamarit Mur, José Luis; Cuello, G.J. (2012-01-01)
      Article
      Accés restringit per política de l'editorial
      The study of how both steric and electrostatic interactions affect the structure of liquids formed by quasitetrahedral molecules has been undertaken in this work. We have studied trichlorobromomethane (CBrCl3) and ...

    • Scaling the dynamics of orientationally disordered mixed crystals 

      Romanini, Michela; Martínez García, Julio Cesar; Tamarit Mur, José Luis; Rzosca, S. J.; Barrio Casado, María del; Pardo Soto, Luis Carlos; Drozd Rzosca, A. (2009-11-14)
      Article
      Accés restringit per política de l'editorial
      The evolution of the primary relaxation time of orientationally disordered (OD) mixed crystals [(CH3)2C(CH2OH)2]1−X[(CH3)C(CH2OH)3]X, with 0<X ≤ 0.5, on approaching the glass temperature (Tg) is discussed. The application ...

    • Short range order of CCl4: RMC and MD methods 

      Silva-Santisteban López, Alvaro; Henao Aristizábal, Andrés; Pothoczki, Szilvia; Bermejo, F. Javier; Tamarit Mur, José Luis; Guàrdia Manuel, Elvira; Cuello, Gabriel Julio; Pardo Soto, Luis Carlos (Institute of Physics (IOP), 2014-01-08)
      Article
      Accés obert
      The main objective of this paper is to present a method to fully determine the six degrees of freedom regarding position and orientation of a neighboring molecule around a central one, i.e. the g(rCM,¿) distribution ...

    • Short-range interactions of concentrated proline in aqueous solution 

      Busch, Sebastian; Lorenz, Christian D.; Taylor, Jonathan; Pardo Soto, Luis Carlos; McLain, Sylvia E. (2014-12-11)
      Article
      Accés restringit per política de l'editorial
      Molecular interactions for proline in a highly concentrated aqueous solution (up to 1:5 proline:water molecular ratio) have been investigated using a variety of experimental and computational techniques. Rather than the ...

    • Specific effects of monovalent counterions on the structural and interfacial properties of dodecyl sulfate monolayers 

      Allen, Daniel T.; Saaka, Yussif; Pardo Soto, Luis Carlos; Lawrence, M. Jayne; Lorenz, Christian D. (2016-10-19)
      Article
      Accés obert
      A series of molecular dynamics simulations have been conducted in order to study the specific ion effects of Li+, Na+, Cs+ and NH4+ cations on dodecyl sulfate (DS-) monolayers. Varying the counterion had no appreciable ...

    • SPHERS, Jïlich's high-flux neutron backscattering spectrometer at FRM II 

      Wuttke, Joachim; Budwig, Alfred; Drochner, Matthias; Kämmerling, Hans; Kayser, Franz-Joseph; Kleines, Harald; Ossovyi, Vladimir; Pardo Soto, Luis Carlos; Prager, Michael; Richter, Dieter; Schneider, Gerald J.; Schneider, Harald; Staringer, Simon (2012-07-18)
      Article
      Accés restringit per política de l'editorial
      SPHERES is a third-generation neutron backscattering spectrometer, located at the 20 MW German neutron source FRM II and operated by the Jülich Centre for Neutron Science. It offers an energy resolution (fwhm) better than ...

    • Structure and dynamics of water plastic crystals from computer simulations 

      Henao Aristizábal, Andrés; Salazar Ríos, Jorge Mario; Guàrdia Manuel, Elvira; Pardo Soto, Luis Carlos (2021-03-14)
      Article
      Accés obert
      Water has a rich phase diagram with several crystals, as confirmed by experiments. High-pressure and high-temperature water is of interest for Earth’s mantle and exoplanetary investigations. It is in this region of the ...

    • The structure of liquid water beyond the first hydration shell 

      Henao Aristizábal, Andrés; Busch, Sebastian; Guàrdia Manuel, Elvira; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos (2016-06-22)
      Article
      Accés obert
      To date there is a general consensus on the structure of the first coordination shells of liquid water, namely tetrahedral short range order of molecules. In contrast, little is known about the structure at longer distances ...

    • Thermal properties of halogen-ethane glassy crystals: Effects of orientational disorder and the role of internal molecular degrees of freedom 

      Vdovichenko, Georgii A.; Krivchikov, Alexander I; Korolyuk, O. A.; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos; Rovira Esteva, Muriel; Bermejo, F. Javier; Hassaine, M.; Ramos Ruiz, Miguel Angel (2015-08-28)
      Article
      Accés obert
      The thermal conductivity, specific heat, and specific volume of the orientational glass former 1,1,2-trichloro-1,2,2-trifluoroethane (CCl2F-CClF2, F-113) have been measured under equilibrium pressure within the low-temperature ...