| 1 |
Toward Molecular Magnets of Organic Origin via Anion-pi Interaction Involving m-Aminyl Diradical: A Theoretical Study
Bhattacharya D, Shil S, Misra A, Bytautas L, Klein DJ
Journal of Physical Chemistry A, 120(45), 9117, 2016 |
| 2 |
Accurate Potential Energy Curve for B-2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum
Bytautas L, Matsunaga N, Scuseria GE, Ruedenbereg K
Journal of Physical Chemistry A, 116(7), 1717, 2012 |
| 3 |
The Range of Electron Correlation between Localized Molecular Orbitals. A Full Configuration Interaction Analysis for the NCCN Molecule
Bytautas L, Ruedenberg K
Journal of Physical Chemistry A, 114(33), 8601, 2010 |
| 4 |
Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals
Lu WC, Wang CZ, Schmidt MW, Bytautas L, Ho KM, Ruedenberg K
Journal of Chemical Physics, 120(6), 2629, 2004 |
| 5 |
Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si-2 to Si-10
Lu WC, Wang CZ, Schmidt MW, Bytautas L, Ho KM, Ruedenberg K
Journal of Chemical Physics, 120(6), 2638, 2004 |
| 6 |
Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions
Bytautas L, Ruedenberg K
Journal of Chemical Physics, 121(22), 10852, 2004 |
| 7 |
Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom
Bytautas L, Ruedenberg K
Journal of Chemical Physics, 121(22), 10905, 2004 |
| 8 |
Correlation energy extrapolation by intrinsic scaling. II. The water and the nitrogen molecule
Bytautas L, Ruedenberg K
Journal of Chemical Physics, 121(22), 10919, 2004 |
| 9 |
Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals
Bytautas L, Ivanic J, Ruedenberg K
Journal of Chemical Physics, 119(16), 8217, 2003 |
| 10 |
Mean-field resonating-valence-bond theory for unpaired pi-electrons in benzenoid carbon species
Ivanciuc O, Bytautas L, Klein DJ
Journal of Chemical Physics, 116(11), 4735, 2002 |
