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BEST-CSP Benchmark Study of Polymorphs I and II of Sulfamerazine and the Perils of Polytype Polymorphs. [PDF]

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Thermodynamic calculation of phase equilibria of rare earth metals with boron binary systems

International Journal of Materials Research - Zeitschrift für Metallkunde, 2022
In order to develop novel materials based on rare earth (RE) boride and/or transition metals, phase equilibria and thermodynamic information of the RE–B based alloys are indispensable.
Qi Wei   +8 more
semanticscholar   +1 more source

Thermodynamic calculations using reverse Monte Carlo

Physical Review E, 2021
We introduce the theoretical background needed to perform thermodynamic calculations using reverse Monte Carlo (RMC). The theory is developed for binary A_{x}B_{1-x} lattice systems. The main assumption is that the arrangement of A and B atoms can be described using short-ranged order (SRO) parameters.
Gargi Agrahari, Abhijit Chatterjee
openaire   +2 more sources

Comparison of the nonlinear and linear forms of the van't Hoff equation for calculation of adsorption thermodynamic parameters (∆S° and ∆H°)

, 2020
The use of nonlinear fitting of data of isotherm and kinetics is becoming more frequently used in the adsorption literature since the authors are becoming convinced that the use of linear isotherm and kinetics adsorption models could lead to extremally ...
E. Lima, A. Gomes, Hai Nguyen Tran
semanticscholar   +1 more source

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