The development and use of quantum computers for chemical applications has potentially revolutionary impact opportunities to change the way computing is done in future generations. The workshop brought together leading scientists from the fields of quantum information, quantum computing and quantum chemistry to exchange ideas and discuss ways to develop quantum algorithms and experimental reali...

to determine the non-bonded interaction energies between naphthalene and b12n12 nano ring in different orientations and distances, geometry of molecules with b3lyp method and 6-31g* basis set optimized. also reactivity and stability of naphthalene alone and in the presence b12n12 nano ring checked. then calculated the nbo, nmr, freq, nics and muliken charge of naphthalene atoms alone and in the...

Discussing the relationship of mathematics to chemistry is closely related to the emergence of physical chemistry and of quantum chemistry. We argue that, perhaps, the most significant issue that the ‘mathematization of chemistry’ has historically raised is not so much methodological, as it is philosophical: the discussion over the ontological status of theoretical entities which were introduce...

The concepts of atoms and bonds in molecules which appeared in chemistry during the nineteenth century are unavoidable to explain the structure and the reactivity of the matter at a chemical level of understanding. Although they can be criticized from a strict reductionist point of view, because neither atoms nor bonds are observable in the sense of quantum mechanics, the topological and statis...

Recent advances in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new scalable implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.

Recent developments in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.

In this study, the effect of fullerene electron mobility on the composition of paraphenylenediamine and stability was studied. Using quantum chemistry calculations, the first combination of paraffenylenediamine in a single-full-time region connected with fullerene through carbon atoms was reported. Experimental research was simulated and optimized using GIS software. Then the NBO calculations w...