Fig. 1: Atomic structures of the investigated metal-organic frameworks. The following systems are considered:aMOF-5 (Zn),bUiO-66 (Zr),cMOF-74 (Zn),dlarge andenarrow pore phase of MIL-53 (Al). For the anisotropic systems MOF-74 and MIL-53 (np) side- and top-views are provided. T...
York Notes Companions: Shakespeare and Renaissance Drama Products of thermal and photochemical reactions of eleven arenediazonium tetrafluoroborates in various solvents have been analyzed. All compounds in most s... H Mackay - 《Pearson Schweiz Ag》 被引量: 8发表: 2010年 Ambident Ethyl N-Nitrosoca...
Metal contacts form one of the main limitations for the introduction of 2D materials in next-generation scaled devices. Through ab-initio simulation techniques, we shed light on the fundamental physics and screen several 2D and 3D top and side contact me
AI2BMD showed consistent O–O distance distributions in comparison to QM–MM for the side-chain hydrogen bond with water (Extended Data Fig.2d–f), with the peaks of both AI2BMD and QM–MM located at identical positions. In conclusion, the hydrogen-bond ...
Notes 1. Douglas Hartree, born Cambridge, England, 1897. Ph.D. Cambridge, 1926. Professor applied mathematics, theoretical physics, Manchester, Cambridge. Died Cambridge, 1958. 2. John Slater, born Oak Park Illinois, 1900. Ph.D. Harvard, 1923. Professor of physics, Harvard, 1924–1930; MIT...
Somewhat surprisingly, it was established (Shirazian and Gronert, 1997) that the isopropyl side chain has a significant effect on the stability of the conformers, even when the H-bonding interactions are essentially identical. Therefore, it appears that, unlike in the case of Ala, in Val ...
‘Sat’ stands for saturation moment, ‘calc’ marks theoretical calculations, ’IF’ notes induced FM state. * gives the real composition of the samples in [15]. ReferenceGroundTCTNTtM (per Fe,acVT Empty CellstateKKKor f.u., μBÅÅÅ3 Empty Cell Buschov et al. [12] FM 70 270...
Ayache, Fast and simple calculus on tensors in the log euclidean framework, in Image Computing and Computer-Assisted Intervention, Lecture Notes in Computer Science, Eds. J. Duncan and G. Gerig (Springer-Verlag, 2005), Vol. 3749, pp. 115–122, ISBN 9783540293262. Ranganathan, S. & Ostoja...
the focus will be on the results for MOF-5 and MOF-74 as prototypical examples for an isotropic and an anisotropic MOF with data on other MOFs usually mentioned only briefly. The entirety of the results for all MOFs and all reference data sets are provided in theSupplementary Notes3.1,3.3...
The UNRES package addresses this problem by analyzing the mean force for pair-wise side-chain representation [14]. Water penetration was also recorded in the form of a shielding effect [15]. The UNRES package shows very good results in the CASP Project [16] ((A) T0955-D1, 41 residues...