Results 21 to 30 of about 1,602 (228)
Ab initio machine learning of phase space averages
The Journal of Chemical Physics, 2022 Equilibrium structures determine material properties and biochemical functions. We here propose to machine learn phase space averages, conventionally obtained by ab initio or force-field-based molecular dynamics (MD) or Monte Carlo (MC) simulations. In analogy to ab initio MD, our ab initio machine learning (AIML) model does not require bond topologies
Jan Weinreich +3 more
openaire +4 more sources
Three-beam convergent-beam electron diffraction for measuring crystallographic phases
IUCrJ, 2018 Under almost all circumstances, electron diffraction patterns contain information about the phases of structure factors, a consequence of the short wavelength of an electron and its strong Coulombic interaction with matter.
Yueming Guo +2 more
doaj +1 more source
The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations [PDF]
Physics and Chemistry of Minerals, 2017 ABF3 compounds have been found to make valuable low-pressure analogues for high-pressure silicate phases that are present in the Earth's deep interior and that may also occur in the interiors of exoplanets. The phase diagrams of two of these materials, KCaF3 and NaMgF3, have been investigated in detail by static ab initio computer simulations based on ...
Clément Jakymiw +7 more
openaire +3 more sources
Direct Phasing of Finite Crystals Illuminated with a Free-Electron Laser
Physical Review X, 2015 It has been suggested that the extended intensity profiles surrounding Bragg reflections that arise when a series of finite crystals of varying size and shape are illuminated by the intense, coherent illumination of an x-ray free-electron laser may ...
Richard A. Kirian +9 more
doaj +1 more source
Low-resolution ab initio phasing: problems and advances [PDF]
Acta Crystallographica Section D Biological Crystallography, 2000 If only native amplitudes are used for structure determination, then additional `theoretical' information is necessary to determine their phases. For use in a phasing procedure, this information can be formulated as a selection criterion (figure of merit) which assigns a reliability weight to every trial phase set and distinguishes the closest ones to ...
Lunin, V. Y. +5 more
openaire +2 more sources
Detection of collective optic excitations in molten NaI
Condensed Matter Physics, 2019 High-resolution inelastic x-ray scattering measurements were carried out on molten NaI near the melting point at 680°C at SPring-8. Small and damped indications of longitudinal optic excitation modes were observed on the tails of the longitudinal ...
S. Hosokawa +8 more
doaj +1 more source
Ab initio theory of helix↔coil phase transition [PDF]
The European Physical Journal D, 2007 In this paper we suggest a theoretical method based on the statistical mechanics for treating the alpha-helix-random coil transition in alanine polypeptides. We consider this process as a first-order phase transition and develop a theory which is free of model parameters and is based solely on fundamental physical principles.
Yakubovich, Alexander V. +3 more
openaire +2 more sources
Ab Initio Undersampled Phase Retrieval [PDF]
Microscopy and Microanalysis, 2009 Extended abstract of a paper presented at Microscopy and Microanalysis 2009 in Richmond, Virginia, USA, July 26 – July 30 ...
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An ab initio study on stacking and stability of TiAl3 phases [PDF]
Computational Materials Science, 2018 Abstract TiAl3 persists in many Al alloys and plays a detrimental role in solidification of related melts. Knowledge about TiAl3 phases and phase relations is of importance to get some insight into the solidification processes, the microstructures and the properties of Al alloys.
Fang, C, Fan, Z
openaire +3 more sources
Leucine‐rich glioma inactivated 1 (LGI1) is a ganglioside‐binding protein
FEBS Letters, EarlyView.Neuronal hyperexcitability associated with a decrease/absence of the extracellular protein LGI1 has been suggested to be primarily due to the downregulation of Kv1 channel expression. The molecular mechanisms underlying this decrease have not yet been elucidated.
Kévin Debreux +7 more
wiley +1 more source