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International journal for numerical methods in engineering, ISSN 0029-5981, 10/2016, Volume 108, Issue 3, pp. 233 - 251
Summary Smoothed molecular dynamics (SMD) method is a recently proposed efficient molecular simulation method by introducing one set of background mesh and mapping process into molecular dynamics (MD) flow chart... 
seamless transition | adaptive coupling | smoothed molecular dynamics | molecular dynamics | multiple time step | MECHANICS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ENGINEERING, MULTIDISCIPLINARY | ATOMISTIC SIMULATION | Molecular dynamics | Wave propagation | Chemical properties | Analysis | Methods | Coupling (molecular) | Accuracy | Computer simulation | Mathematical models | Criteria | Displacement | Wave reflection
Journal Article
Applied Physics A, ISSN 0947-8396, 12/2016, Volume 122, Issue 12, pp. 1 - 10
Journal Article
Physical review letters, ISSN 1079-7114, 2016, Volume 116, Issue 23, p. 238301
.... We show that strong resonant coupling of a cavity field with an electronic transition can effectively decouple collective electronic and nuclear degrees of freedom in a disordered molecular ensemble... 
DESORPTION | STATES | ORGANIC SEMICONDUCTOR MICROCAVITIES | PHYSICS, MULTIDISCIPLINARY | FIELD | DYNAMICS | EXCITON-POLARITONS | ATOMS | ENERGY-TRANSFER | MODEL | ELECTRON-TRANSFER REACTIONS | Coupling (molecular) | Degrees of freedom | Decoupling | Mathematical analysis | Electronics | Chemical reactions | Holes | Electron transitions
Journal Article
Angewandte Chemie, ISSN 1521-3757, 2019, Volume 131, Issue 47, pp. 17059 - 17062
..., the much studied [Fe III 30 ] icosidodecahedron, demonstrates that very large (heterometallic) molecular metal oxides containing paramagnetic metal ions... 
DFT-Rechnungen | Spinfrustration | FeIII-Käfige | Molekulare Metalloxide | Magnetisches Verhalten | Metal oxides | Antiferromagnetism | Coupling (molecular) | Pyridines | Metals | Acetonitrile | Oxides | Ions | Iron oxides | Polyoxometallates
Journal Article