Roi Baer, Daniel Neuhauser, Petra R. Ždánská, and Nimrod Moiseyev Institute of Chemistry and the Lise Meitner Center for Quantum Chemistry, Hebrew University of Jerusalem, Jerusalem 91904, Israel Department of Chemistry and Biochemistry, University of California at Los Angeles, Los Angeles, California 90025, USA Department of Chemistry, Technion–Israel Institute of Technology, Haifa 32000, Isra...

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...

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...

In this article, we present emerging fields of quantum chemistry at finite temperature. We discuss its recent developments on both experimental and theoretical fronts. First, we describe several experimental investigations related to the temperature effects on the structures, electronic spectra, or bond rupture forces for molecules. These include the analysis of the temperature impact on the pa...

Quantum Mechanics has been the most spectacularly successful theory in the history of science. As is often mentioned the accuracy to which the gyromagnetic ratio of the electron can be calculated is a staggering nine decimal places. Quantum Mechanics has revolutionized the study of radiation and matter since its inception just over one hundred years ago. The impact of the theory has been felt i...

Present molecular quantum theory is highly sophisticated, and has evolved dramatically. Software forms a basis for computational chemistry. However, it is not an easy task for an individual/group to develop a comprehensive new program package in ab initio quantum chemistry from scratch. Several years ago, we decided to accept this challenge. In view of the availability of such good programs as ...

One of the oldest and most useful concepts in chemistry is that of the chemical bond. While the current understanding of a chemical bond has become relatively sophisticated, the original representation of a single bond between two atoms by a line and a double bond by two lines, dates from Odling (1860) and Kekule (1861). Although the theory of the chemical bond has enjoyed considerable developm...

M. Mohseni, A. T. Rezakhani, and D. A. Lidar Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA Center for Quantum Information Science and Technology, and Departments of Chemistry and Physics, University of Southern California, Los A...