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We present a method for calcg. multidimensional free energy surfaces within the limited time scale of a first-principles mol. dynamics scheme. The sampling efficiency is enhanced using selected terms of a classical force field as a bias potential. This sim ...
Poly-quasicrystalline samples of an icosahedral Al-Cu-Fe alloy have been deformed in compression tests under constant-strain-rate conditions at temperatures ranging from room temperature up to 1020 K (m approximate to 1150 K, where T-m is the melting tempe ...
A review and discussion with 59 refs. Schrodinger stated in his landmark book, What is Life, that life feeds on neg. entropy. In this contribution, the validity of this statement is discussed through a careful thermodn. anal. of microbial growth processes. ...
The dynamics of photoresponses associated with heterogeneous quenching of zinc tetrakis(carboxphenyl)porphyrin (ZnTPPC) and ferrocene derivatives at the water/1,2-dichloroethane interface were studied by intensity modulated photocurrent spectroscopy (IMPS) ...
The stability of a test equilibrium relevant to the International Thermonuclear Experimental Reactor [Fusion Eng. Des. 36, 9 (1997)] has been studied within the framework of the neoclassical island theory. The most unstable modes, with the most positive ma ...
The electron states of weakly-one-dimensional quantum wires are computed using the adiabatic approximation in the framework of the k . p theory and the envelope-function approximation. The computed transition rates of electrons from one confined state to a ...
Growth of Methanobacterium thermoautotrophicum, an anaerobic archaebacterium using methanogenesis as the catabolic pathway, is characterized by large heat prodn. rates, up to 13 W g-1, and low biomass yields, in the order of 0.02 C-mol mol-1 H2 consumed. T ...
A general strategy for the synthesis of acerogenin-type diarylheptanoids contg. an endocyclic biaryl ether bond has been developed, and convergent total syntheses of acerogenin A, B, C, and L and aceroside IV have been accomplished. Cycloetherification of ...
A phenomenological thermodynamic theory of ferroelectric thin films epitaxially grown on cubic substrates is developed using a new form of the Gibbs function, which corresponds to the actual mechanical boundary conditions of the problem. It is found that t ...
Melting and subsolidus relations in the (Mg,Fe)SiO3-(M,Fe)CO3, (Mg,Fe)(2)SiO4-(Mg,Fe)CO3, and (Mg,Fe)O-(Me,Fe)CO2 systems have been investigated at 14, 15, 16 and 25 GPa, 1973 K and 2173 K, using a 1000 t uniaxial multi anvil split sphere apparatus. The ir ...
