Calculational proofs—proofs by stepwise formula manipulation—are praised for their rigor, readability, and elegance. It seems desirable to reuse this style, often employed on paper, in the context of mechanized reasoning, and in particular, program verification. This work leverages the power of SMT solvers to machine-check calculational proofs at the level of detail they are usually written by ...

for better understanding of conformational stability of the dipeptide model hco—gly—l—leu—nh2,ab initio and dft computations at hf/6-31g(4 6-311++g(d,p) and b3lyp/6-31g(d) levels oftheory were carried out. geometry optimization of the dipeptide within the leucine (leu) side chainangles (x2 ,x2) resulted in three stable conformations as followings: anti-anti, the most stable one,(xi = 180°, x2 =...

bcn compounds have been researched theoretically and experimentally widely. in this paper, weintroduce the theoretical prediction of ternary b-c-n compounds. nmr spectroscopy was employedextensively to study these ternary nanostructures. we discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for h20134c9n4 structuredetermination. we calcul...

highly crystalline and pure lithium metasilicate (li2sio3) and lithium disilicate (li2si2o5) nanomaterials were synthesized by hydrothermal method and characterized by pxrd technique. the changes in the morphology and particle size of the synthesized nanomaterials with reaction time were investigated using sem technique. the uv-vis and photoluminescence spectra of the compounds were studied. th...