Search results
Results from the WOW.Com Content Network
Molecular engineering is an emerging field of study concerned with the design and testing of molecular properties, behavior and interactions in order to assemble better materials, systems, and processes for specific functions.
CHARMM also includes polarizable force fields using two approaches. One is based on the fluctuating charge (FQ) model, also termed Charge Equilibration (CHEQ). [13] [14] The other is based on the Drude shell or dispersion oscillator model. [15] [16] Parameters for all of these force fields may be downloaded from the Mackerell website for free. [17]
Molecular electronics is the study and application of molecular building blocks for the fabrication of electronic components. It is an interdisciplinary area that spans physics, chemistry, and materials science. Due to the prospect of size reduction in electronics offered by molecular-level control of properties, molecular electronics has ...
The Pritzker School of Molecular Engineering (PME) is the first school of engineering at the University of Chicago. It was founded as the Institute for Molecular Engineering in 2011 by the university in partnership with Argonne National Laboratory .
Atomic, molecular, and optical physics (AMO) is the study of matter–matter and light–matter interactions, at the scale of one or a few atoms [1] and energy scales around several electron volts. [2]: 1356 [3] The three areas are closely interrelated. AMO theory includes classical, semi-classical and quantum treatments.
The Car–Parrinello method is a type of molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and density functional theory, proposed by Roberto Car and Michele Parrinello in 1985 while working at SISSA, [1] who were subsequently awarded the Dirac Medal by ICTP in 2009.
Engineering is the discipline and profession that applies scientific theories, mathematical methods, and empirical evidence to design, create, and analyze technological solutions, balancing technical requirements with concerns or constraints on safety, human factors, physical limits, regulations, practicality, and cost, and often at an industrial scale.
Molecular orbital theory was seen as a competitor to valence bond theory in the 1930s, before it was realized that the two methods are closely related and that when extended they become equivalent. Molecular orbital theory is used to interpret ultraviolet–visible spectroscopy (UV–VIS). Changes to the electronic structure of molecules can be ...