the armaticity of 5 methylcytosine tautomers in the gas phase has been studied and the chemical structures of related tautomers are investigated . the electronic energy, enthalpy and free energy of each tautomer are also estimated at the b3lyp/6-31 g* // b3lyp/6-31 g* and mp2 / 6-31 g* // mp2 / 6-31 g* levels

the acidity constants (pka) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (c-pcm) solvation model. the gasphaseenergies at the density functional theory (dft-mpw1pw91) and solvation energies athartree fock (hf) are combined to estimate the pka values which are very close to the experimentalvalues where, and ...

the acidity constants (pka) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (c-pcm) solvation model. the gasphaseenergies at the density functional theory (dft-mpw1pw91) and solvation energies athartree fock (hf) are combined to estimate the pka values which are very close to the experimentalvalues where, and ...

let h be a finite dimensional complex hilbert space, b(h)+ be the set of all positive semi-definite operators on h and phi is a (not necessarily linear) unital map of b(h) + preserving the entropy-gibbs transformation. then there exists either a unitary or an anti-unitary operator u on h such that phi(a) = uau* for any b(h) +. thermodynamics, a branch of physics that is concerned with the study...

some of the adamantane properties were calculated in this study. chemical shift, free energy ofsolvation, free energy of cavity formation, henry's law constant, and other properties ofadamantane in dry phase, three solvents and three temperatures have been calculated with abinitio method base on density functional theory (dft) at b3lyp/6-31g, b31yp/6-31g*, b3lyp/6-31+g* and b3lyp/6-31++g** leve...

We show that the free energy of the topological string admits a certain pole structure by using the operator formalism. Combined with the results of Peng that proved the integrality, this gives a combinatoric proof of the Gopakumar–Vafa conjecture.

We analyze two-dimensional large N c QCD at finite temperature and show explicitly that the free energy has the correct N c dependence.