Results 31 to 40 of about 1,382 (132)
CrystalsIn protein crystallography, the determination of an accurate protein envelope is of paramount importance for ab initio phasing of diffraction data. In our previous work, we introduced an approach to ascertain the protein envelope by seeking an optimal ...
Ruijiang Fu, Wu-Pei Su, Hongxing He
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Ab initio compressive phase retrieval
, 2008 Any object on earth has two fundamental properties: it is finite, and it is made of atoms. Structural information about an object can be obtained from diffraction amplitude measurements that account for either one of these traits. Nyquist-sampling of the Fourier amplitudes is sufficient to image single particles of finite size at any resolution. Atomic
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Uniaxial phase transition in Si:Ab initiocalculations [PDF]
Physical Review B, 2003 Based on a previously proposed thermodynamic analysis, we study the relative stabilities of five Si phases under uniaxial compression using ab initio methods. The five phases are diamond, beta-tin, sh, sc, and hcp structures. The possible phase-transition patterns were investigated by considering the phase transitions between any two chosen phases of ...
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Ab initio phasing macromolecular structures using electron-counted MicroED data. [PDF]
Nat Methods, 2022 Martynowycz MW +3 more
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Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED. [PDF]
ACS Bio Med Chem Au, 2023 Richards LS +9 more
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Ambiguities in Ab Initio Phasing [PDF]
Science, 1993 T O, Yeates, K Y, Zhang
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Ab-initio thermodynamics of defect phases
Beim Umgang mit den Herausforderungen des Klimawandels ist die Entwicklung nachhaltiger Materialien mit bestimmten mikrostrukturellen Merkmalen entscheidend. Dabei hat das Konzept der Defektphasendiagramme zu einem Paradigmenwechsel für ein wissensbasiertes Materialdesign geführt.
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Ab Initio Study of the β-Fe2O3 Phase
MoleculesWe present first-principles results on the electronic and magnetic properties of the cubic bulk β-phase of Fe2O3. Given that all Fe–Fe magnetic couplings are expected to be antiferromagnetic within this high-symmetry crystal structure, the system may exhibit some signature of magnetic frustration, making it challenging to identify its magnetic ground ...
Priyanka Mishra, Carmine Autieri
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Structural Phase Trasformations via Ab-Initio Molecular Dynamics
, 1993 Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and thus the general usefulness of numeric simulations in this very relevant field.
Focher, P. +4 more
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Practical phase-space electronic Hamiltonians for ab initio dynamics
The Journal of Chemical PhysicsModern electronic structure theory is built around the Born–Oppenheimer approximation and the construction of an electronic Hamiltonian Ĥel(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article, using the well-known theory of electron translation (Γ′) and rotational (Γ″) factors to couple electronic transitions to
Zhen Tao +7 more
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