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Acta Materialia, ISSN 1359-6454, 06/2019, Volume 171, pp. 163 - 169
Despite intense interest, identifying the structural origin of glass forming ability in metallic alloys remains a challenge due to the difficulty of describing... 
Variance of clusters fraction | Liquid structure | Metallic glass | Glass forming ability
Journal Article
Langmuir, ISSN 0743-7463, 10/2017, Volume 33, Issue 41, pp. 11070 - 11076
Controlling the structure and dynamics of thin films of ionizable polymers at water interfaces is critical to their many applications. As the chemical... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | MATERIALS SCIENCE
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/2016, Volume 116, Issue 5, p. 058302
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics... 
MOLECULAR-DYNAMICS | EQUILIBRIA | PHYSICS, MULTIDISCIPLINARY | ENTANGLEMENT | FORCE-FIELD | TIME | SIMULATIONS | MODEL | MELTS | POLYETHYLENE | ALKANES | Viscoelasticity | Polyethylenes | Computer simulation | Dynamic mechanical properties | Dynamics | Dynamical systems | Coarsening | Melts
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/2016, Volume 116, Issue 5
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Physical Review Letters, ISSN 0031-9007, 04/2016, Volume 116, Issue 15, p. 158001
Reaching exceptionally long times up to 500 ns in equilibrium and nonequilibrium molecular dynamics simulations studies, we have attained a fundamental... 
MOLECULAR-DYNAMICS | CATION TYPE | POLYELECTROLYTE SOLUTIONS | PHYSICS, MULTIDISCIPLINARY | NEUTRON SPIN-ECHO | X-RAY-SCATTERING | IONOMERS | RHEOLOGY | MODEL | SIMULATIONS | WATER | Polystyrene resins | Structure factor | Molecular structure | Rheology | Correlation analysis | Dynamics | Clusters | Melts | ATOMIC AND MOLECULAR PHYSICS
Journal Article
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, ISSN 1539-3755, 08/2015, Volume 92, Issue 2, p. 022601
Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially... 
VISCOELASTIC BEHAVIOR | ENERGY | RAY-SCATTERING DATA | PHYSICS, FLUIDS & PLASMAS | SULFONATED POLYSTYRENE IONOMERS | MODEL | PHYSICS, MATHEMATICAL | MORPHOLOGY | MULTIPLETS | WATER | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | MATERIALS SCIENCE
Journal Article
Macromolecules, ISSN 0024-9297, 09/2017, Volume 50, Issue 18, pp. 7388 - 7398
Structure and dynamics of melts of copolymers with an ABCBA topology, where C is an ionizable block, have been studied by fully atomistic molecular dynamics... 
ATOM FORCE-FIELD | POLYMERS | MOLECULAR-DYNAMICS | POLYMER SCIENCE | SULFONATED PENTABLOCK COPOLYMER | NAFION MEMBRANES | BEHAVIOR | MODEL | SIMULATION | POLYSTYRENE IONOMERS | MORPHOLOGY | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, pp. 2890 - 2896
The distinctive viscoelastic behavior of polymers results from a coupled interplay of motion on multiple length and time scales. Capturing the broad time and... 
UNITED-ATOM DESCRIPTION | LINEAR POLYMER MELTS | MOLECULAR-DYNAMICS | HYDROCARBONS | TRANSFERABLE POTENTIALS | LIQUID | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | PHASE-EQUILIBRIA | SIMULATION | BRANCHED ALKANES | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | MATERIALS SCIENCE
Journal Article
The Indian Journal of Medical Research, ISSN 0971-5916, 1/2013, Volume 137, Issue 1, pp. 203 - 209
Journal Article
Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, 09/2015, Volume 23, Issue 6, p. 69501
Journal Article
Macromolecules, ISSN 0024-9297, 05/2014, Volume 47, Issue 9, pp. 3210 - 3218
Capturing large length scales in polymers and soft matter while retaining atomistic properties is imperative to computational studies of dynamic systems. Here... 
POLYMER SCIENCE | MODELS | LIQUID | SYSTEMS | BACK | ATOMISTIC SIMULATIONS | POTENTIALS | MOLECULAR-DYNAMICS SIMULATION | POLYMER MELTS
Journal Article
Journal of Biological Chemistry, ISSN 0021-9258, 01/2015, Volume 290, Issue 1, pp. 76 - 89
Background:M. tuberculosis GlgB is essential for the biosynthesis of branched glucan and modulates pathogenesis and survival. Results: Two novel small... 
ENRICHMENT FACTORS | Small Molecule | PROTEIN | Pathogenesis | BIOCHEMISTRY & MOLECULAR BIOLOGY | ALAMAR BLUE ASSAY | ALPHA-GLUCAN PATHWAY | GLYCOGEN | Mycobacterium tuberculosis | ACCURATE DOCKING | Molecular Docking | IN-VIVO | Docking | EXPRESSION | MOLECULAR-FORCE FIELD | H37RV | Small Molecule Libraries - pharmacology | User-Computer Interface | Antitubercular Agents - chemistry | Humans | Bacterial Proteins - chemistry | Structure-Activity Relationship | Mycobacterium tuberculosis - drug effects | Databases, Pharmaceutical | Microbial Sensitivity Tests | 1,4-alpha-Glucan Branching Enzyme - metabolism | Databases, Protein | 1,4-alpha-Glucan Branching Enzyme - genetics | Escherichia coli - metabolism | Glucans - metabolism | Macrophages - microbiology | Recombinant Proteins - metabolism | Bacterial Proteins - antagonists & inhibitors | Cell Line | Gene Expression | Phagocytosis - drug effects | Antitubercular Agents - pharmacology | Bacterial Proteins - genetics | Recombinant Proteins - chemistry | Recombinant Proteins - genetics | Drug Discovery | Small Molecule Libraries - chemistry | 1,4-alpha-Glucan Branching Enzyme - chemistry | High-Throughput Screening Assays | Escherichia coli - genetics | Mycobacterium tuberculosis - enzymology | Bacterial Proteins - metabolism | Ligands | Macrophages - drug effects | Glucans - chemistry | Molecular Docking Simulation | Structural Homology, Protein | 1,4-alpha-Glucan Branching Enzyme - antagonists & inhibitors | Mycobacterium tuberculosis - growth & development | Computational Biology
Journal Article
Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, 2013, Volume 21, Issue 8, pp. 85001 - 14
We present an embedded atom method (EAM) potential for hexagonal beryllium, with a pair function in the form of a Morse potential and a Johnson embedding... 
TRANSITION | GLASS | PHYSICS, APPLIED | GULP | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | GAS | HCP METALS | INTERATOMIC POTENTIALS | FCC METALS | MOLECULAR-DYNAMICS SIMULATION | PROGRAM | Energy use | Mathematical analysis | Interstitials | Beryllium | Embedded atom method | Materials science | Mathematical models | Formations | Lattice vacancies
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 02/2010, Volume 22, Issue 7, pp. 075901 - 075901
Journal Article
The foundation of materials science is the structure-property relationship of materials. The structure of materials can be described at various length scales... 
Deformation Behavior | Molecular Dynamics | Bulk Metallic glasses | Computational Materials Science | Beryllium
Dissertation
Applied Physics Letters, ISSN 0003-6951, 07/2009, Volume 95, Issue 4, pp. 042904 - 042904-3
Neutron powder diffraction and temperature dependent dielectric studies were carried out on Ca-substituted Na 0.5 Bi 0.5 TiO 3 , i.e., ( Na 0.5 Bi 0.5 ) 1 − x... 
Journal Article
Journal of Physics D: Applied Physics, ISSN 0022-3727, 02/2008, Volume 41, Issue 3, pp. 035401 - 035401 (8)
In this investigation, the effect of Zr substitution at the Ti site of the CaCu3Ti4O12 on the electrical properties has been studied. Samples with composition... 
PHYSICS, APPLIED | HIGH-DIELECTRIC-CONSTANT
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 10/2006, Volume 18, Issue 41, pp. L515 - L522
Both neutron and x-ray powder diffraction studies have been carried out for two high temperature quantum paraelectrics, Na1/2Nd1/2TiO3 and Na1/2Pr1/2TiO3.... 
PHYSICS, CONDENSED MATTER | ANTIFERROELECTRIC PHASE-TRANSITION | SRTIO3 | BEHAVIOR | SUSCEPTIBILITY | PEROVSKITE | FERROELECTRICITY | (SR1-XCAX)TIO3 | OXIDES
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 10/2006, Volume 18, Issue 42, pp. 9679 - 9690
A powder neutron diffraction study of (Na1/2Nd1/2)(1-x)SrxTiO3 (NNST) has been carried out at room temperature. The system exhibits Pbnm space group for 0 <= x... 
PHYSICS, CONDENSED MATTER | PEROVSKITE | TRANSITIONS | (SR1-XCAX)TIO3
Journal Article
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