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2005, ISBN 0521831288, Volume 9780521831284, ix, 749
.... The presentation is highly visual and intuitive throughout, based on the recognizable and transferable graphical forms of natural bond orbitals (NBOs... 
Molecular structure | Chemical bonds | Valence (Theoretical chemistry)
Book
2015, ICP essential textbooks in chemistry, ISBN 1783264136, xiv, 261 pages
Book
Chemistry : a European journal, ISSN 0947-6539, 09/2017, Volume 23, Issue 53, pp. 13164 - 13180
We show that by judicious choice of substituents at the 2‐ and 7‐positions of pyrene, the frontier orbital order of pyrene can be modified, giving enhanced... 
spectroelectrochemistry | luminescence | charge transport | pyrene | borylation | Pyrenes | Rate constants | Molecular orbitals | Derivatives | Coupling (molecular) | Pyrene | Solid state | Splitting | Properties (attributes) | Light emission | Emission measurements | Oxidation | Redox properties
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2017, Volume 147, Issue 16, pp. 164107 - 164107
Journal Article
Nature physics, ISSN 1745-2481, 06/2011, Volume 7, Issue 10, pp. 822 - 826
... physics as well as in attosecond science. The emitted radiation contains a wealth of information about the structure of its generating medium, which inspired vigorous efforts to tomographically image the valence orbital of atoms and molecules... 
Physics, Multidisciplinary | Physical Sciences | Physics | Science & Technology | Atoms & subatomic particles | Tomography | Molecular physics | Radiation | Harmonic generations | Orbitals | Coherence | Images | Emission | Molecular orbitals | Atomic structure
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 10/2014, Volume 10, Issue 10, pp. 4432 - 4441
...–Sham orbitals and orbital energies closely. We highlight the advantages of (close to) exact Kohn–Sham orbitals and orbital energies for a simple description, very often as just a single orbital-to-orbital transition, of molecular excitations... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 09/2011, Volume 135, Issue 10, pp. 104103 - 104103-17
Using a Lagrangian-based approach, we present a more elegant derivation of the equations necessary for the variational optimization of the molecular orbitals (MOs... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
Journal Article
Nature (London), ISSN 1476-4687, 12/2009, Volume 462, Issue 7276, pp. 1039 - 1043
... (that is, by modifying orbital energy). Here we report the observation of such a solid-state molecular device, in which transport current is directly modulated by an external... 
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Molecular orbitals | Gating system (Founding) | Modulators (Electronics) | Observations | Analysis | Electrodes | Electronics | Molecular physics | Transistors
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 06/2019, Volume 150, Issue 24, pp. 244106 - 244106
.... These two approaches are based on the recently developed regularized orbital-optimized Møller-Plesset method (κ-OOMP2... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Perturbation theory | Polarization (spin alignment) | Orbitals | Broken symmetry | Data points | Singlet oxygen | Numerical methods | Diatomic molecules | Symmetry
Journal Article