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in bulk and under confinement, phase transitions, metastable liquids, and protein aggregation. key words Computational chemistry; Molecular dynamics; Molecular simulation; Monte Carlo; Phase transition
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dynamics simulations, multiscale modeling, and data analysis techniques. Connecting the microscopic details investigated by quantum chemistry and molecular dynamics studies to larger length scales is
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are interested in understanding the structures, molecular motions and collective membrane dynamics in these self assembled systems as a function of lipid composition as well as inclusions such as cholesterol and
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the specific microstructure elements. A variety of inputs from both experimental work and simulations (i.e., first principle, atomistic, and/or molecular dynamic calculations) will be needed to develop
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dynamic deformation through novel techniques such as positron annihilation lifetime spectroscopy (PALS). In addition, the development of molecular models to predict the change stiffness and strength in
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many different methodological assumptions, that are currently based around simple single conformations of globular proteins. To address this gap, molecular dynamics (MD) simulations and Neutron
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RAP opportunity at National Institute of Standards and Technology NIST Intrinsic Force Standards Based on Atomic and Molecular Interactions Location Physical Measurement Laboratory, Quantum
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responsible for the observed properties. The results obtained are then used to develop models that can be used to simulate systems with up to hundreds of thousands of atoms. Monte Carlo and molecular dynamics
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Calculations of Electrons Scattering on Electronically Excited Molecular Hydrogen, Phys. Rev. A 103, 032802 (2021) Quantum dynamics; Electron correlation; Computational physics; Laser-matter interaction; Density
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of these molecules is needed. Because of the electrostatic interactions and connectivity of polymers, the dynamics and structure of these materials are affected by subtle changes in molecular weight, dielectric