1,720,979 research outputs found
Mauro-Prencipe/BM3: Upgraded version
No full text<p>Ugraded release which solved some issues of the v1.0.0 release</p>
Mauro-Prencipe/QM-thermodynamics: QmTh-v1.0.1-alpha
No full textComputation of thermodynamic properties of crystals from ab initio calculation of static energies and vibrational frequencies
Mauro-Prencipe/QM-thermodynamics: QmTh-v2.6.2-alpha
No full textSome bugs have been corrected and new features have been adde
Mauro-Prencipe/QM-thermodynamics: qm-thermodynamic
No full textComputation of thermodynamic properties of crystals from ab initio calculation of static energies and vibrational frequencies
Mauro-Prencipe/QM-thermodynamics: QmTh-v2.8.0-alpha
No full textNew features had been added to the bm3_thermal_2.py main program of the package, together with modifications of several algorithms to improve efficiency and stability of the code
Ab initio quantum-mechanical simulation of the adsorption process of Ti, Ca, Na by a corundum crystal: inferences on defects of industrial glass
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