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We have solved and refined the crystal structure of the orthorhombic gamma-phase of Ca(BD4)(2) by combined synchrotron X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Among five structural candidates giving the same qualit ...
Fast measurements of aerosol and gas-phase constituents coupled with the ISORROPIA-II thermodynamic equilibrium model are used to study the partitioning of semivolatile inorganic species and phase state of Mexico City aerosol sampled at the T1 site during ...
The magnetic entropy variation for the ordered spin-ice Tb2Sn2O7 and the spin-liquid Tb2Ti2O7 measured up to similar to 20 K shows that the crystal-field ground state for both systems is a singlet split from the first excited level by a thermal energy of s ...
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors that pervade many ...
Microorganisms provide a wealth of bio-degradative potential in the reduction and elimination of xenobiotic compounds in the environment. One useful metric to evaluate potential biodegradation pathways is thermodynamic feasibility. However, experimental da ...
The path integral methodology for computation of the equilibrium isotope effect is described and applied to three [1,5] sigmatropic hydrogen shift reactions. An efficient estimator for the derivative of the free energy is used, which shortens the computati ...
The purpose of this study is to investigate the modes of vibration of the self-interstitial atoms and the vacancy in bcc iron and to estimate how the vibrational properties can affect the stability of these defects. The phonon density of states of the vaca ...
We present a molecular dynamics study on the interaction of styryl-type voltage-sensitive dyes with a lipid membrane. In this work, voltage-sensitive dyes are proposed as interesting model amphiphiles for biomolecular simulation, due to the wealth of bioph ...
We studied the phase behavior of a model binary mixture of eye lens crystallin proteins using first-order thermodynamic perturbation theory. The instability boundary, or spinodal surface, was found to be very sensitive to the strength of the attraction bet ...
This paper proposes two transformations for homogeneous reaction systems with inlet and outlet streams that allow isolating three distinct parts of the state vector, namely, the reaction variants, the reaction invariants but inlet- flow variants, and the re ...