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cond-mat.mtrl-sci2000
A Priori Approach to Calculation of Energies of Solvation
Sohrab Ismail-Beigi, T. A. Arias, Phillip Marrone +2
We propose a systematic, {\em a priori} approach to the problem of the calculation of solvation energies using continuum dielectric models coupled to quantum mechanical description…
cond-mat.mtrl-sci2000
New physics of grain boundaries in bcc metals from the atomic level: molybdenum as a case study
D. Yesilleten, T. A. Arias
We present a systematic trend study of the symmetric tilt grain boundaries about the <110> axis in molybdenum. Our results show that multiple structural phases, some incorporating…