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1. Ab initio molecular orbital theory
by Hehre, Warren J
1986, ISBN 0471812412, xviii, 548
Quantum chemistry | Molecular orbitals | Science | Atomic | Molecular physics | Molecular | Physics
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2. Valency and bonding
: a natural bond orbital donor-acceptor perspective
by Weinhold, Frank, 1941 and Landis, Clark R., 1956
2005, ISBN 0521831288, Volume 9780521831284, ix, 749
Molecular structure | Chemical bonds | Valence (Theoretical chemistry)
Book
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3. Full Text Generalized molecular orbital tomography
by Vozzi, C and Negro, M and Calegari, F and Sansone, G and Nisoli, M and De Silvestri, S and Stagira, S
Nature physics, ISSN 1745-2473, 10/2011, Volume 7, Issue 10, pp. 822 - 826
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
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4. Full Text Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
by Lee, Joonho and Head-Gordon, Martin
Journal of chemical theory and computation, ISSN 1549-9618, 10/2018, Volume 14, Issue 10, pp. 5203 - 5219
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Perturbation theory | Training | Thermochemistry | Stability | Approximation | Breaking | Data sets | Scaling | Regularization
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5. Full Text Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory
by Bozkaya, Uğur and Turney, Justin M and Yamaguchi, Yukio and Schaefer, Henry F and Sherrill, C David
The Journal of chemical physics, ISSN 0021-9606, 09/2011, Volume 135, Issue 10, pp. 104103 - 104103-17
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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6. Full Text Observation of molecular orbital gating
by Kim, Youngsang and Jeong, Heejun and Song, Hyunwook and Lee, Takhee and Jang, Yun Hee and Reed, Mark A
Nature (London), ISSN 0028-0836, 12/2009, Volume 462, Issue 7276, pp. 1039 - 1043
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Electronics | Applied sciences | Molecular electronics, nanoelectronics | Transistors | Exact sciences and technology | Semiconductor electronics. Microelectronics. Optoelectronics. Solid state devices | Molecular orbitals | Gating system (Founding) | Modulators (Electronics) | Observations | Analysis | Electrodes | Molecular physics
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7. Full Text Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr
by Kao, Der-you and Withanage, Kushantha and Hahn, Torsten and Batool, Javaria and Kortus, Jens and Jackson, Koblar
The Journal of chemical physics, ISSN 0021-9606, 10/2017, Volume 147, Issue 16, pp. 164107 - 164107
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Atomic properties | Density functional theory | Orbitals | Quantum numbers | Energy conservation
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8. Full Text Communication: Can excitation energies be obtained from orbital energies in a correlated orbital theory?
by Haiduke, Roberto Luiz Andrade and Bartlett, Rodney J
The Journal of chemical physics, ISSN 0021-9606, 10/2018, Volume 149, Issue 13, pp. 131101 - 131101
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Correlation | Eigenvalues | Ionization potentials | Density functional theory | Excitation | Quantum theory | Eigen values | Electrons
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9. Full Text Sparse maps - A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
by Riplinger, Christoph and Pinski, Peter and Becker, Ute and Valeev, Edward F and Neese, Frank
The Journal of chemical physics, ISSN 0021-9606, 01/2016, Volume 144, Issue 2, pp. 024109 - 024109
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Linear systems | Electronic structure | Maps | Basis functions | Mathematical analysis | Clusters | Infrastructure | Integral transforms | Black boxes | CORRECTIONS | EXCITATION | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ATOMIC CLUSTERS | COMPARATIVE EVALUATIONS | ELECTRONIC STRUCTURE | THREE-DIMENSIONAL CALCULATIONS | MOLECULES | HARTREE-FOCK METHOD | MOLECULAR CLUSTERS | NONLINEAR PROBLEMS | ATOMS | AMPLITUDES | GAIN | INTEGRAL TRANSFORMATIONS | ELECTRON CORRELATION
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10. Full Text Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations
by van Meer, R and Gritsenko, O. V and Baerends, E. J
Journal of chemical theory and computation, ISSN 1549-9618, 10/2014, Volume 10, Issue 10, pp. 4432 - 4441
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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11. Full Text The activation strain model and molecular orbital theory
by Wolters, L.P and Bickelhaupt, F.M
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 2015, Volume 5, Issue 4, pp. 324 - 343
Physical Sciences | Chemistry | Life Sciences & Biomedicine | Chemistry, Multidisciplinary | Science & Technology | Mathematical & Computational Biology | Methodology | Energy | Molecular structure | Barriers | Molecular orbitals | Activation | Interactions | Rigidity | Reaction mechanisms | Framework | Strain | Advanced Review
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