• Using molecular dynamics simulations of a comprehensive atomistic model cytoplasm we found that protein-protein interactions may destabilize native protein structures, whereas metabolite interactions may induce more compact states due to electrostatic screening. (elifesciences.org)
  • and molecular dynamics simulations of a fluid binary Lennard-Jones mixture. (dlr.de)
  • We find that the predictions agree with both experimental measurements as well as coarse-grained molecular dynamics simulations of gels formed via arrested phase separation. (ucsb.edu)
  • Molecular dynamics simulations of the racemates in the presence of the Whelk-O1 chiral stationary phase reveal the distribution of the enantiomers at the interface. (sharcnet.ca)
  • In the research presented in our paper , we developed and characterized minimal congener transmembrane/juxtamembrane domain models of ADAM10 and BACE1 with all-atom and coarse-grained temperature replica exchange and conventional molecular dynamics (MD) simulations in various membrane environments. (biophysics.org)
  • Shear-induced undulation of smectic-A: Molecular dynamics simulations vs. analytical theory. (mpg.de)
  • Having a precise description of water s structure is critical to constructing accurate simulations of molecular events, including protein folding, substrate binding, macromolecular recognition, and complex formation. (phys.org)
  • Dr. Gaurav Chopra and Professor Michael Levitt in the Department of Structural Biology used molecular dynamics simulations involving a state-of-the-art Quantum Mechanical Polarizable Force Field (QMPFF3) to study the hydration of buckminsterfullerene, the smallest hydrophobic nanosphere widely referred to as a buckyball or C 60 . (phys.org)
  • There were many challenges to overcome in designing and implementing QMPFF3-based molecular dynamics simulations especially to study the behavior of water molecules next to hydrophobic surfaces at atomic detail and subpicosecond time resolution. (phys.org)
  • Using molecular dynamics (MD) simulations, it is shown that mixing is enhanced when the polymer chain size is smaller than the wavelength of the chemical pattern of the surfaces. (vuw.ac.nz)
  • The Effect of Solvent Anion and Humidity Investigated by Molecular Dynamics Simulations. (univ-grenoble-alpes.fr)
  • Molecular dynamics simulations of covalently modified surfaces provide models of conformational details that depend on chain length, chain density, and temperature. (nist.gov)
  • In a separate effort, alkyl stationary phases used in liquid chromatography have been modeled by molecular dynamic simulations, under chromatographically relevant conditions. (nist.gov)
  • Molecular dynamics simulations of alkylsilane stationary-phase order and disorder. (nist.gov)
  • Identifying local structure in molecular simulations is of utmost importance. (osti.gov)
  • Using ideas from computer vision, we adapt a specific type of neural network called a PointNet to identify local structural environments in molecular simulations. (osti.gov)
  • article{osti_1542673, title = {A generalized deep learning approach for local structure identification in molecular simulations}, author = {DeFever, Ryan S. and Targonski, Colin and Hall, Steven W. and Smith, Melissa C. and Sarupria, Sapna}, abstractNote = {Identifying local structure in molecular simulations is of utmost importance. (osti.gov)
  • This book covers theoretical aspects of adsorption, followed by an introduction to molecular simulations and other numerical techniques that have become extremely useful as an engineering tool in recent times to understand the interplay of different mechanistic steps of adsorption. (routledge.com)
  • 1. Theory, Molecular/Mesoscopic Simulations, and Experimental Techniques of Aqueous Phase Adsorption. (routledge.com)
  • 4. Water and Aqueous Phase Adsorption in Metal-Organic Frameworks: From Experiments to Simulations. (routledge.com)
  • 5. Coating of Nanoparticles in Aqueous Solutions : Insights from Molecular Dynamics Simulations. (routledge.com)
  • Guided by molecular dynamics simulations carried out at DOE's National Energy Research Scientific Computing Center ( NERSC ), Simmons and his colleagues at JBEI solved this problem by deploying the ionic liquid imidazolium chloride in tandem with an acid catalyst. (designworldonline.com)
  • Next, we extend the cell model to all-atom molecular dynamics (MD) simulations, which account for explicit solvent solvatation and internal protein flexibility, and show that protein concentration dependent osmotic pressures can be obtained by confining counter-ions in a virtual spherical subspace defining the protein number density. (lu.se)
  • My research focused mainly on molecular dynamics simulations relevant to gene therapy, particularly on force field parametrization and polyplex formation. (lu.se)
  • For my PhD research, I will study various ionic systems with classical density functional theory, combined with molecular simulations. (lu.se)
  • My project focus will be to implement algorithms for neutron and X-ray scattering and developing molecular simulations to study bio-molecular interactions. (lu.se)
  • I will be supervised by Petter Persson and Martin Trulsson, working on reaction diffusion kinetics and dynamics simulations. (lu.se)
  • Expected announcement of the position is spring 2023, and the project will focus on liquid-liquid phase separation mediated by phosphorylated intrinsically disordered proteins utilizing computer simulations in combination with SAXS. (lu.se)
  • I have been part of a multidisciplinary team that has established, from the ground up, a new research approach of employing computer simulation and experiments to elucidate the molecular-scale processes that drive the deconstruction of plant biomass to fuels and materials. (ornl.gov)
  • The impact of our research is demonstrated by the substantial increase in use of Molecular Dynamics (MD) simulation and neutron scattering in studying biomass. (ornl.gov)
  • Petridis, L., Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation. (ornl.gov)
  • Petridis, L., Antimicrobial Zn-Based "TSOL" for Citrus Greening Management: Insights from Spectroscopy and Molecular Simulation. (ornl.gov)
  • We have demonstrated that simulation may be used as an effective guide to understanding the conformational phase behavior of tethered chain systems. (nist.gov)
  • 2. Graphene Nanopores-Based Separation of Impurities from Aqueous Medium: An insight from molecular simulation. (routledge.com)
  • The kinetics of phase separation or domain growth, subsequent to temperature quenches of binary mixtures from the one-phase region into the miscibility gap, still remains a challenging problem of nonequilibrium statistical mechanics. (dlr.de)
  • To advance our understanding toward such capabilities, in this work we develop thermoresponsive colloidal systems to manipulate the formation, structure, and mechanics of colloidal gels by using the equilibrium phase instability and non-equilibrium arrest kinetics. (ucsb.edu)
  • To understand the dynamic gelation processes at play during arrested phase separation, we also study colloidal gel elasticity and kinetics inside the phase boundary. (ucsb.edu)
  • Dr. Bruce Kay and his colleagues are applying and extending molecular-beam surface scattering techniques to ice surfaces to examine the chemical kinetics and reaction dynamics of molecular processes occurring both on the surface and within the bulk of amorphous and crystalline ice films. (pnnl.gov)
  • The research focused on Modeling self-assembly and phase separation kinetics in complex soft materials. (iitbhu.ac.in)
  • The international fall conference of the German Society for Biochemistry and Molecular Biology (GBM e.V.) will take place from September 14th to 16th 2022, at Heinrich Heine University Düsseldorf. (febs.org)
  • Schroeder has developed a unique and powerful brand of molecular engineering that allows for the precise design and characterization of single molecules, in problems ranging from polymer physics to lipid vesicle dynamics. (rheology.org)
  • In the area of single polymer dynamics and molecular rheology, Schroeder's work focuses on understanding how the collective behavior of individual molecules gives rise to bulk properties in polymeric materials. (rheology.org)
  • His group has extended the field of single polymer dynamics to new materials including rings and branched polymers. (rheology.org)
  • His work has provided a new molecular understanding of non-equilibrium polymer dynamics, bridging the gap between molecular behavior and bulk properties in polymeric liquids. (rheology.org)
  • The problems considered are: (a) the mixing behaviour of polymeric fluids in micro- and nanofluidic devices, (b) capillary absorption of polymer droplets into narrow capillaries, and (c) modelling the phase separation and self-assembly behaviour in polymer systems with freely deforming boundaries. (vuw.ac.nz)
  • Lastly, the phase separation process in polymer blends between both confined and unconfined boundaries is studied using Smoothed Particle Hydrodynamics (SPH). (vuw.ac.nz)
  • Isotopic separation of helium through graphyne membranes: a ring polymer molecular dynamics study. (csic.es)
  • In this work, we applied the ring polymer molecular dynamics (RPMD) method to graphdiyne (Gr2) and graphtriyne (Gr3) 2D membranes having variable pore sizes for the separation of He isotopes, and compare for the first time with rigorous quantum calculations. (csic.es)
  • I am doing my post doc in Marie Skepö's group, focused on phase separation mediated by intrinsically disordered proteins. (lu.se)
  • From structural imaging and analysis, we resolve the quench-dependent kinetic rate of gel coarsening that can be quantitatively explained with a mean-field description of subcritical viscoelastic phase separation. (ucsb.edu)
  • Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. (wikipedia.org)
  • By simultaneously probing mechanics and structure, we develop an isothermal transformation diagram to delineate the sequence of transitions that occur en route to arrest, which identifies processing windows for sculpting the mesostructure of nascent gels. (ucsb.edu)
  • The topics include various approaches to modelling of complex media (e.g. mechanics of granular materials and fine cohesive powders, damage and fracture processes, phase transitions, moving boundaries and inhomogeneities in solids), micro- and meso- models (molecular dynamics, micro-contact modelling) combined with macro- models (continuum mechanics of solids, granular dynamics). (euromech.org)
  • The major difficulty in the description of media behaviour relates to their inherent abilities to undergo structural changes which are manifested with separation and rearrangement of particles, processes of damage and fracture, phase transitions (or moving boundaries) and inhomogeneities of various kinds. (euromech.org)
  • I am a biophysicist that combines computational methods and neutron scattering to understand the molecular-level properties of biosystems. (ornl.gov)
  • In the area of vesicle and membrane dynamics, his group studies the non-equilibrium conformational dynamics of lipid vesicles in flow. (rheology.org)
  • Recent work focuses on the non-linear deformation of lipid membranes, including phase separation and dynamics of multi-component membranes under tension. (rheology.org)
  • To determine the relationship between equilibrium phase behavior and non-equilibrium gelation processes, we use an effective interdroplet potential and generate mean field predictions of the pseudo-one component colloidal phase behavior. (ucsb.edu)
  • This dataset contains example input files, training data sets and potential files related to the publication 'First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2. (princeton.edu)
  • Predicting how the conformational phase behavior of tethered chain molecules depends on external variables is challenging. (nist.gov)
  • To determine how variables such as temperature, chain density, chain length, surface interactions, etc., impact the conformational phase behavior of tethered chains. (nist.gov)
  • We have investigated the conformational phase behavior of tethered chain systems using temperature expanded Monte Carlo techniques at thousands of state points, covering densities from the isolated chains to the thin film limit, and a broad range of temperatures. (nist.gov)
  • To date, we have investigated the impact of surface interactions, chain stiffness, and tethering geometry on conformational phase behavior. (nist.gov)
  • Such probability behavior can be related with the magnetic evolution of solid oxygen across the δ → ε phase transition. (csic.es)
  • We love understanding soft materials at molecular level, work in tight collaboration with experimentalists and do our molecular modelling at atomistic to mesoscale. (aalto.fi)
  • The structure and dynamics of proteins and nucleic acids are well characterized in vitro, but in vivo crowding effects remain unclear. (elifesciences.org)
  • By applying the developed methods and probes, we try to reveal the dynamics and formation mechanism of metastable signaling molecular complexes in the context of synaptic signaling, Fcepsilon signaling, focal adhesion architecture and signaling, and GPI-anchored proteins' raft-based signaling. (oist.jp)
  • Coacervate / condensate phase of polyelectrolytes and proteins. (aalto.fi)
  • For protein systems, we focus on block proteins that undergo liquid-liquid phase separation (LLPS) as a preassembly step for structural protein materials. (aalto.fi)
  • For both proteins, the oxygen-17 relaxation depended only very weakly on pD, showing that ionic residues do not perturb hydration water dynamics more than other surface residues. (lu.se)
  • The Stokes trap offers a new approach for precise manipulation without the need for optical, electric, acoustic, or magnetic fields, which is currently opening new vistas for studying particle dynamics and interactions in flow (e.g., vesicle fusion, particle cluster dynamics, drop coalescence and dynamics). (rheology.org)
  • In related experiments, we are examining hydrophobic and hydrophilic interactions between water and various other materials using thermal desorption and surface spectroscopic techniques to probe interphase transport and phase separation. (pnnl.gov)
  • For a non-interacting bosonic bath and weak postquench impurity-bath interactions, we observe the dynamical formation of a two-fold fragmented MB state which is related to intra-band excitation processes of the impurity and manifests as a two-body phase separation (clustering) between the two species for repulsive (attractive) interactions. (uni-hamburg.de)
  • The interval of existence of these phases depends strongly on the impurity-impurity interactions and external confinement of the medium. (uni-hamburg.de)
  • The exchange-correlation contribution to the binding energy is non-negligible for the O 2 -O 2 interactions at intermolecular distances close to those found for the pressure induced ε phase of solid (O 2 ) and this strengthening of the intermolecular bonding is built up from a simultaneous weakening of the intramolecular bond. (csic.es)
  • As evident from this list of topics, not only protein-protein interactions are in the focus of the congress, but importantly the underlying dynamics that shape the interactions, networks and communication pathways. (febs.org)
  • The osmotic pressure of protein solutions is an important measure of intermolecular interactions and can be used to predict stability and phase separation. (lu.se)
  • Marta I. Hernández, participó el día 26 de enero de 2023, en las charlas sobre la actividad "Atrévete a ser científica" con motivo del inicio del Día internacional de la Mujer y la Niña en la Ciencia. (csic.es)
  • The docking of analytes on the Whelk-O1 chiral stationary phase is explored for two chiral epoxides in a hexane solvent. (sharcnet.ca)
  • Representation of octadecyl stationary phase morphology showing an ordered state and a disordered state. (nist.gov)
  • Stationary phase order was found to increase with increased bonding density, increased chain length, and at decreased temperature. (nist.gov)
  • Chromatographic enantioseparation of amino acids using a new chiral stationary phase based on a macrocyclic glycopeptide antibiotic. (mpg.de)
  • This is a problem with a long literature in atomic, molecular and nuclear physics, but this literature is almost entirely coordinate-based and non-geometrical. (berkeley.edu)
  • Journal of Physics B: Atomic, Molecular and Optical Physics , 53 (8), [084007]. (uva.nl)
  • Understanding the physics of active matter systems and their comparison with their equilibrium counterparts, force-induced transition, and molecular crowding and confinement effect on biopolymers' stability, dynamics, and function. (iitbhu.ac.in)
  • We demonstrate the method on crystal structure identification in Lennard-Jones (four different phases), water (eight different phases), and mesophase (six different phases) systems. (osti.gov)
  • This includes gene, protein and metabolic networks, cellular architecture and intracellular dynamics, cell communication and motility, cell division and differentiation, tissue formation and organogenesis, tissue and organ functions, changes in population characteristics as a consequence of interaction of organisms with their physical environment, with individuals of their own species, and with organisms of other species. (nih.gov)
  • Membrane phase separation into liquid-ordered and liquid-disordered domains has been speculated to play a role in controlling the cleavage of amyloid precursor protein (APP) by the α-secretase ADAM10 (a disintegrin and metalloproteinase domain-containing protein 10) and the β-secretase BACE1 (𝛽-site amyloid precursor protein cleaving enzyme 1), affecting the formation of the amyloid-β peptides, oligomers, and fibrils implicated in Alzheimer's disease. (biophysics.org)
  • In the same context, we are now revealing the mechanisms by which the metastable molecular complexes and meso-scale membrane domains, including membrane compartments, raft domains, and protein oligomers, form and work in concert to enable various plasma membrane functions. (oist.jp)
  • Development of new or improved laboratory/experimental techniques, instruments, or supporting software that measure the location and dynamics of molecules in situ, and organelles, cells, or tissues on the nanometer and micrometer length scales. (nih.gov)
  • Results show that xw = 0.25 is a turnover point near the phase boundary, and some aggregations among water molecules, cations, and anions gradually begin to form two phase regions. (lammps.org)
  • Elucidation of these processes will further our understanding of solvation and reactions in multi-phase, multi-component solutions and in determining reaction mechanisms in heterogeneous systems. (pnnl.gov)
  • Based on unique insights we develop by applying single-molecule tracking methods to nano~meso-scale processes occurring in signal transduction and neuronal network formation/modulation, we intend to develop new types of systems molecular biology. (oist.jp)
  • DOI: 10.1039/D1CP02121D OPEN ACCESS Microscopic-level understanding of the separation mechanism for two-dimensional (2D) membranes is an active area of research due to potential implications of this class of membranes for various technological processes. (csic.es)
  • The so-called "phase segregation" phenomenon in lead halide perovskites can be considered as part of a broader set of observations dealing with photo-induced processes (photo-brightening, photo-degradation, etc. (lu.se)
  • From linear viscoelastic measurements, we find that existing particle-scale theories prove insufficient to explain the observed quench-dependent gel modulus, demonstrating that gel network elasticity depends on heterogeneous structure in the region of arrested phase separation. (ucsb.edu)
  • The method is applicable to heterogeneous nucleation and it can even predict the crystal phases of atoms near external interfaces. (osti.gov)
  • Additionally, the influence of operational parameters (i.e., gas and liquid flow rates) and also membrane/module parameters (i.e., length of membrane module, hollow fibers' number and porosity) on the SO 2 separation percentage is investigated as another highlight of this paper. (nature.com)
  • The important role of membrane materials in the separation of acidic pollutants is incontrovertible. (nature.com)
  • Just perused the article 'From Dynamics to Membrane Organization- Experimental Breakthroughs Occasion a ''Modeling Manifesto'' in the August 21 issue. (biophysics.org)
  • Comparing an Ionic Liquid to a Molecular Solvent in the Cesium Cation Extraction by a Calixarene: A Molecular Dynamics Study of the Aqueous Interfaces. (univ-grenoble-alpes.fr)
  • we tend to get especially excited about assembly phenomena, the influence of interfaces (surfaces), and external driving of the material self-organization via molecular and energy flows. (aalto.fi)
  • Oscillatory instabilities in phase separation of binary mixtures: Fixing the thermodynamic driving. (mpg.de)
  • We address the existence and dynamics of one-dimensional harmonically confined quantum droplets appearing in two-component mixtures by deploying a nonperturbative approach. (uni-hamburg.de)
  • probes, molecular reporters and fluorescent indicators for structural or functional imaging or microscopy/nanoscopy. (nih.gov)
  • The goal of this conference is to bring together leading experts, students, young investigators and industry representatives to address recent developments and insights into the molecular basis of life and their consequences. (febs.org)
  • Emergent superconductivity, molecular to mesoscale energy transport, renewable and sustainable energy storage. (bnl.gov)
  • Questions for discussion: What are the impacts of carrier induced defects on phase stability? (lu.se)
  • Spin modulation instabilities and phase separation dynamics in trapped two-component Bose condensates. (uva.nl)
  • These models offer insight into selectivity trends observed in liquid chromatography with C18 and C30 stationary phases, prepared by monomeric or polymeric synthetic approaches, and operated at different column temperatures. (nist.gov)
  • What are the approaches to minimize phase segregation for stable devices? (lu.se)
  • However, microstructures with different water contents remain unclear, especially near the phase boundary. (lammps.org)
  • The [BMI][Tf2N] Ionic Liquid/Water Binary System: A Molecular Dynamics Study of Phase Separation and of the Liquid-Liquid Interface. (univ-grenoble-alpes.fr)
  • We're then able to separate the pretreatment solution into two phases, a sugar-rich water phase for recovery and a lignin-rich ionic liquid phase for recycling. (designworldonline.com)
  • Recent studies have shown that acid catalysts, such as hydrochloric or Brønsted, can effectively replace enzyme-based hydrolysis, but the subsequent separation of sugars and ionic liquids becomes a difficult and expensive problem can require the use of significant amounts of water. (designworldonline.com)
  • Complete separation of the pretreatment solution into sugar-rich water and lignin-rich ionic liquid phases was attained with the addition to the solution of sodium hydroxide. (designworldonline.com)
  • Cai, C. M., Exploring Molecular Mechanisms of Cosolvent Enhanced Biomass Deconstruction: An Overview of Recent Progress. (ornl.gov)
  • Herein, we explored the effects of water on the structure of a hydrophobic IL, C2mim Tf2N , and proposed the formation of nanodomains as the composition approached phase separation points through the combination of experiments, molecular dynamics, and statistical analyses. (lammps.org)
  • Together, these data identify IDR contributions to chromatin remodeling and explain how phase separation provides a mechanism through which both genomic localization and functional partner recruitment are achieved. (bvsalud.org)
  • For my master's thesis, I studied the retention mechanism in reversed-phase liquid chromatography with integral equation theories (replika Ornstein-Zernike theory and Wertheim's multi-density theory) as the basis of the theoretical models. (lu.se)
  • Advanced light scattering techniques for the measurement of particle dynamics. (edu.au)
  • Primary research subjects include catalysis and electrocatalysis for sustainable fuel synthesis and use, solar energy conversion to fuels, fundamental gas and condensed phase molecular dynamics, radiation chemistry, and advanced chemical separations for energy applications. (bnl.gov)
  • True selection of chemical absorbent is an important responsibility of researchers and scientists to improve the efficiency of greenhouse gases separation. (nature.com)
  • As will be dis- cussed in more detail later, the chemical mass transport across gas, liquid/ tissue, and blood phases of the airways, as determined by these properties, was conceptualized in terms of the overall mass-transport coefficient ( K g) as a measure of the conductivity of a chemical across the three phases. (cdc.gov)
  • The effect of a solvent modifier in the cesium extraction by a calix[4]arene: a molecular dynamics study of the oil phase and the oil-water interface. (univ-grenoble-alpes.fr)
  • We are also using molecular beam scattering instrumentation to study physisorption and chemisorption on oxide surfaces. (pnnl.gov)
  • 2. Lippa, K. A. and Sander, L. C., "Identification of isolated cavity features within molecular dynamics simulated chromatographic surfaces," Journal of Chromatography A, 1128, 79-89 (2006). (nist.gov)
  • Tracer colloids close to an isotropic-nematic domain interface with phase transition-induced solute transport. (mpg.de)
  • This work is a first step towards physically realistic in silico whole-cell models that connect molecular with cellular biology. (elifesciences.org)
  • With about 5200 members from institutes of higher education, research centers and industry the German Society for Biochemistry and Molecular Biology (GBM) is the leading body of bioscience experts in Germany. (febs.org)
  • Its work focuses on one of the most dynamic and promising research fields of our time: the molecular biosciences in all of its manifestations like biochemistry, molecular biology, and molecular medicine. (febs.org)
  • The counterflow dynamics of two correlated impurities in a double well coupled to a one-dimensional bosonic medium is explored. (uni-hamburg.de)
  • We determine the ground-state phase diagram of the system according to the impurity-medium entanglement and the impurities' two-body correlations. (uni-hamburg.de)
  • In contrast, for a harmonically trapped medium the impurities perform a periodic collision and expansion dynamics further interpreted in terms of a two-body effective model. (uni-hamburg.de)
  • Adsorption at the Liquid-Liquid Interface in the Biphasic Rhodium Catalyzed Hydroformylation of Olefins Promoted by Cyclodextrins: A Molecular Dynamics Study. (univ-grenoble-alpes.fr)
  • A First-Principles Molecular Dynamics Study. (univ-grenoble-alpes.fr)
  • Importance of interfacial adsorption in the biphasic hydroformylation of higher olefins promoted by cyclodextrins: a molecular dynamics study at the decene/water interface. (univ-grenoble-alpes.fr)
  • 124 (2001) 1307] and separation factors [W.H. Pirkle, C.J. Welch, Tetrahedron: Asymm. (sharcnet.ca)
  • The scope of the systems covered ranges from cellular to tissue, organ, systems studies, and up to populational dynamics. (nih.gov)
  • A fundamental problem in this area is the separation of rotations from internal motions in few-body systems, that is, how to write down and understand the few-body Hamiltonians which result when all the degrees of freedom which can be eliminated analytically due to translational and rotational invariance have been eliminated. (berkeley.edu)
  • The applicability of the SPH method in describing phase separation in these systems is demonstrated. (vuw.ac.nz)
  • Schroeder's work aims to understand how form and function arise in soft materials given precise control over molecular synthesis, structure, and processing. (rheology.org)
  • The unifying themes of this work are Hamiltonian dynamics, short-wavelength asymptotics, the classical-quantum correspondence, geometrical and topological methods, and symmetry. (berkeley.edu)
  • We unravel the correlated quantum quench dynamics of a single impurity immersed in a bosonic environment confined in an one-dimensional double-well potential. (uni-hamburg.de)
  • RPMD provides an efficient approach for studying the separation of He isotopes, taking into account quantum effects of light nuclei motions at low temperatures, which classical methods fail to capture. (csic.es)
  • Spin structure of (O2)4 and implications for the ε-O2 Phase. (csic.es)
  • Jarzynski equality, Crooks fluctuation theorem) to determine fundamental properties for polymers such as elasticity, free energy, and entropy from non-equilibrium dynamics. (rheology.org)