Relevant bibliographies by topics / Molecular orbital

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Molecular orbital'

Author: Grafiati
Published: 4 June 2021
Last updated: 25 July 2025

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Journal articles on the topic "Molecular orbital"

1

Murata, Ryo, Zhe Wang, and Manabu Abe. "Singly Occupied Molecular Orbital−Highest Occupied Molecular Orbital (SOMO−HOMO) Conversion." Australian Journal of Chemistry 74, no. 12 (2021): 827. http://dx.doi.org/10.1071/ch21186.

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Singly occupied molecular orbital−highest occupied molecular orbital (SOMO−HOMO) conversion (inversion), SHC, is a phenomenon in which the SOMO is lower in energy than the doubly occupied molecular orbitals (DOMO, HOMO). A non-Aufbau electronic structure leads to unique properties such as a switch in bond dissociation energy and the generation of high-spin species on one-electron oxidation. In addition, the pronounced photostability of these species has been reported recently for application in organic light-emitting devices. In this review article, we summarise the chemistry of SOMO−HOMO conv
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Wolfe, Saul, Zheng Shi, C. E. Brion, et al. "Electron momentum spectroscopy of the frontier electrons of DABCO does not support an sp3 hybrid lone-pair description." Canadian Journal of Chemistry 80, no. 3 (2002): 222–27. http://dx.doi.org/10.1139/v01-201.

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The highest occupied molecular orbital (HOMO) and next-highest occupied molecular orbital (NHOMO) valence orbital electron density distributions of 1,4-diazabicyclo[2.2.2]octane (DABCO) have been investigated by electron momentum spectroscopy, a technique that probes the orbital-like nature of valence (frontier) electron transfer out of a molecule. The experimental results are compared to a range of 6-311++G** calculations to assess the relative merits of three different orbital models that have commonly been used in chemistry. The delocalized (correlated) canonical Kohn–Sham orbitals calculat
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Deng, Jia, Andrew T. B. Gilbert, and Peter M. W. Gill. "Diagnostics of molecular orbital quality." Canadian Journal of Chemistry 88, no. 8 (2010): 754–58. http://dx.doi.org/10.1139/v10-039.

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We discuss several measures of the quality of a molecular orbital. Each requires only that the orbital be associated with a well-defined Fock operator and is thus applicable to both Hartree–Fock and density functional orbitals. One of the measures, the γ diagnostic, ranges from γ = 0 (perfect) to γ = π/2 (poor) and is conceptually simple. We illustrate its usefulness by applying it to a number of small atoms and ions.
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Braga, Letícia S., Daniel H. S. Leal, Kamil Kuca, and Teodorico C. Ramalho. "Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review." Current Organic Chemistry 24, no. 3 (2020): 314–31. http://dx.doi.org/10.2174/1385272824666200204121044.

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Molecular orbitals are critical in the rationalization of several chemical reactions. Thus, the frontier molecular orbital theory, proposed by Fukui's group, postulated the importance of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) for chemical reactions. It should be kept in mind, however, that there are limitations of this theory and new perspectives about the chemical reactivity have recently been arisen based on composition and location of other frontier molecular orbitals. In this review, we have reported the development and the
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Kitou, Shunsuke, Yuto Hosogi, Ryo Kitaura, Toshio Naito, Toshikazu Nakamura, and Hiroshi Sawa. "Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction." Crystals 10, no. 11 (2020): 998. http://dx.doi.org/10.3390/cryst10110998.

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The physical properties of molecular crystals are governed by the frontier orbitals of molecules. A molecular orbital, which is formed by superposing the atomic orbitals of constituent elements, has complicated degrees of freedom in the crystal because of the influence of electron correlation and crystal field. Therefore, in general, it is difficult to experimentally observe the whole picture of a frontier orbital. Here, we introduce a new method called “core differential Fourier synthesis” (CDFS) using synchrotron X-ray diffraction to observe the valence electron density in materials. By obse
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IWATA, SUEHIRO. "LOCALLY PROJECTED MOLECULAR ORBITAL THEORY FOR MOLECULAR INTERACTION WITH A HIGH-SPIN OPEN-SHELL MOLECULE." Journal of Theoretical and Computational Chemistry 05, no. 04 (2006): 819–33. http://dx.doi.org/10.1142/s0219633606002696.

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Locally projected molecular orbital method for molecular interactions is extended to a cluster consisting of a high-spin open-shell molecule and many closed-shell molecules. While deriving the equations, the Hartee–Fock–Roothaan equation without the orthonormal condition is obtained. The stationary conditions for molecular orbitals are expressed in a form of a generalized Brillouin condition. To obtain the molecular orbital coefficient matrix, which satisfies the stationary condition, a single Fock operator form is presented. For the locally projected molecular orbitals for the open-shell clus
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Inadomi, Yuichi, Tatsuya Nakano, Kazuo Kitaura, and Umpei Nagashima. "Definition of molecular orbitals in fragment molecular orbital method." Chemical Physics Letters 364, no. 1-2 (2002): 139–43. http://dx.doi.org/10.1016/s0009-2614(02)01291-5.

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Tsuneyuki, Shinji, Tomoki Kobori, Kazuto Akagi, Keitaro Sodeyama, Kiyoyuki Terakura, and Hidetoshi Fukuyama. "Molecular orbital calculation of biomolecules with fragment molecular orbitals." Chemical Physics Letters 476, no. 1-3 (2009): 104–8. http://dx.doi.org/10.1016/j.cplett.2009.05.069.

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Wang, Feng, Frank P. Larkins, M.J. Brunger, Marek Michalewicz, and David Alan Winkler. "Core molecular orbital contribution to N2O isomerization as studied using theoretical electron momentum spectroscopy." Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 57, no. 1 (2001): 9–15. https://doi.org/10.1016/S1386-1425(00)00335-8.

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Core molecular orbital contribution to the electronic structure of N2O isomers has been studied using quantum mechanical density functional theory combined with a plane wave impulse approximation method. Momentum distributions of wave functions for inner shell molecular orbitals of the linear NNO, cyclic and linear NON isomers of N2O are calculated through the (e, 2e) differential cross sections in momentum space. This is possible because this momentum distribution is directly proportional to the modulus squared of the momentum space wave function for the molecular orbital in question. While t
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Ren, Zhongxue, Yan Yang, Yalei Zhu, Xiaolei Zan, Jing Zhao, and Zengxiu Zhao. "Three-dimensional tomographic imaging of CO molecular orbitals reveals multi-electron effects." Journal of Physics B: Atomic, Molecular and Optical Physics 54, no. 18 (2021): 185601. http://dx.doi.org/10.1088/1361-6455/ac2e4b.

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Abstract According to the asymmetric molecular orbital reconstruction algorithm, which divides orbital into gerade and ungerade components and which does not depend on the unidirectional recollisional condition, we obtain the two-dimensional highest occupied molecular orbital (HOMO) of CO based on the directly calculated transition dipole moment and the harmonic spectra calculated by the Lewenstein model, respectively, which is the three-dimensional (3D) HOMO projected onto the plane perpendicular to the laser propagation direction. In order to retrieve the full orbital function, a 3D molecula
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Dissertations / Theses on the topic "Molecular orbital"

1

Luth, Karl William. "Total energy and molecular orbital analysis of organometallic compounds using the Fenske-Hall molecular orbital method /." The Ohio State University, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487687485808537.

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Farnworth, Kevin J. "Molecular orbital studies of inorganic framework structures." Thesis, University of Manchester, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.245167.

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Agrafiotis, Dimitris. "Molecular orbital studies of dihydrogen transfers and other reactions." Thesis, Imperial College London, 1988. http://hdl.handle.net/10044/1/46930.

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Graham, John Patrick. "Applications of molecular orbital theory in the structure, bonding and reactivity of inorganic molecules /." The Ohio State University, 1996. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487941504295077.

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Rajyaguru, I. H. "Molecular orbital studies of the benzilic acid and other rearrangements." Thesis, Imperial College London, 1987. http://hdl.handle.net/10044/1/47759.

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Krajewska, Aleksandra [Verfasser], and Hidenori [Akademischer Betreuer] Takagi. "Spin-orbital entanglement and molecular orbital formation in 4d and 5d transition metal oxides / Aleksandra Krajewska ; Betreuer: Hidenori Takagi." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2020. http://d-nb.info/1238076246/34.

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Haggerston, Darren. "Some studies in the gas phase using photoelectron spectroscopy." Thesis, University of Southampton, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.262155.

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Saha, Saumitra. "Spectral and orbital based analyses of interactions in some biomolecules /." Swinburne Research Bank, 2008. http://hdl.handle.net/1959.3/46099.

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Thesis (Ph. D.)--Swinburne University of Technology, Centre for Molecular Simulation - 2008.<br>Dissertation submitted in fulfilment of requirements for the degree Doctor of Philosophy, Centre for Molecular Simulation, Swinburne University of Technology, 2008. Typescript. Includes bibliographical references (p. 188-218).
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Novo-Gradac, Kevin J. "Molecular orbital studies of metal-metal bonding in bimetallic organoactinide compounds /." The Ohio State University, 1989. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487672245901741.

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Bonnet, Marie-Laure, Vincent Robert, Masahisa Tsuchiizu, Yukiko Omori, and Yoshikazu Suzumura. "Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3." American Institute of Physics, 2010. http://hdl.handle.net/2237/14165.

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Books on the topic "Molecular orbital"

1

Tedder, John M. Pictorial orbital theory. Pitman, 1985.

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J, Hehre Warren, ed. Ab initio molecular orbital theory. Wiley, 1986.

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Albright, Thomas A. Problems in molecular orbital theory. Oxford University Press, 1992.

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Udagawa, Taro. Multi-component molecular orbital theory. Nova Science Publishers, 2009.

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Udagawa, Taro. Multi-component molecular orbital theory. Nova Science Publishers, 2008.

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Albright, Thomas A. Orbital interactions in chemistry. Wiley, 1985.

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Stewart, James J. P. Mopac: A semiempirical molecular orbital program. ESCOM Science Publisher, 1990.

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Anne-Marie, Sapse, ed. Molecular orbital calculations for biological systems. Oxford University Press, 1998.

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Burtman, Vladimir. Molecular orbital gap studies in tunneling single molecular devices. Nova Science Publishers, 2011.

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10

Dias, Jerry Ray. Molecular Orbital Calculations Using Chemical Graph Theory. Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-77894-0.

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Book chapters on the topic "Molecular orbital"

1

Mastrangelo, Domenico. "Molecular Models of Cancer Development." In Orbital Tumors. Springer New York, 2014. http://dx.doi.org/10.1007/978-1-4939-1510-1_1.

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Gooch, Jan W. "Delocalized Molecular Orbital." In Encyclopedic Dictionary of Polymers. Springer New York, 2011. http://dx.doi.org/10.1007/978-1-4419-6247-8_3405.

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Gooch, Jan W. "Molecular Orbital (MO)." In Encyclopedic Dictionary of Polymers. Springer New York, 2011. http://dx.doi.org/10.1007/978-1-4419-6247-8_7642.

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Onishi, Taku. "Molecular Orbital Calculation." In Ferroelectric Perovskites for High-Speed Memory. Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-2669-3_10.

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Helgaker, Trygve, Poul Jørgensen, and Jeppe Olsen. "Orbital Rotations." In Molecular Electronic-Structure Theory. John Wiley & Sons, Ltd, 2014. http://dx.doi.org/10.1002/9781119019572.ch3.

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Halevi, E. Amitai. "Diatomic Molecules and Their Molecular Orbitals." In Orbital Symmetry and Reaction Mechanism. Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-83568-1_3.

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March, Norman H., and Joseph F. Mucci. "Molecular Orbital Methods and Polyatomic Molecules." In Chemical Physics of Free Molecules. Springer US, 1993. http://dx.doi.org/10.1007/978-1-4757-9646-9_6.

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Onishi, Taku. "Molecular Orbital Calculation of Diatomic Molecule." In Quantum Computational Chemistry. Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5933-9_8.

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Yasui, Jun. "Algebraic Molecular Orbital Theory". У The DV-Xα Molecular-Orbital Calculation Method. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-11185-8_2.

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Nicholson, B. J. "Approximate Molecular Orbital Theories." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470143650.ch5.

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Conference papers on the topic "Molecular orbital"

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Shah, S. Sadiq. "Corrosion Inhibition at the Interface at a Molecular Level." In CORROSION 1990. NACE International, 1990. https://doi.org/10.5006/c1990-90299.

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Abstract Corrosion is an interfacial process that occurs at the metal-liquid interface and manifests itself at the macroscopic level. To gain a better understanding of corrosion and corrosion inhibition, the primary interactions responsible for these processes are explored at a molecular level. The frontier orbital type of approach is used to explain the orbital interactions for molecule-molecule and molecule-metal surface systems. The consequences of these interactions for these two systems are also discussed.
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Wang, Yifan, Hao Liu, and Ge Dong. "Pressure Distribution of Gas Molecules in the Wake Area of a Foldable Wing-Type Orbital Molecular Screen." In 22nd IAA Symposium on Building Blocks for Future Space Exploration and Development, Held at the 75th International Astronautical Congress (IAC 2024). International Astronautical Federation (IAF), 2024. https://doi.org/10.52202/078374-0032.

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Menendez, Carlos M., Oleg A. Mazyar, Sunder Ramachandran, and Tracey Jackson. "Identification of Synergistic Interactions in Green Corrosion Inhibitor Mixtures by Molecular Modeling." In CONFERENCE 2024. AMPP, 2024. https://doi.org/10.5006/c2024-20368.

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Abstract The composition of corrosion inhibitors used in the Oil and Gas industry are predominantly based on multiple components. It is highly desired that all the components present in a corrosion inhibitor will interact synergistically. Synergistic corrosion inhibitor mixtures will improve performance and reduce the minimum effective inhibitor concentration, which is key particularly for subsea applications. Additionally, subsea applications in the North Sea, the Norwegian shelf and other areas of the world require corrosion inhibitors to follow strict environmental regulations. In this work
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Zhao, Xiong, Changfeng Chen, Haobo Yu, and Qingzuo Chen. "Evaluation and Mechanism of Corrosion Inhibition Performance of New Corrosion Inhibitor." In CORROSION 2018. NACE International, 2018. https://doi.org/10.5006/c2018-11029.

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Abstract Imidazoline derivatives have anti-corrosive effects on metals such as carbon steel and are widely used in acid-corroded pipelines for conveying oil and natural gas. In this paper, a novel imidazoline inhibitor was designed and synthesized. The corrosion inhibitor has excellent corrosion inhibition effect on in the environment of H2S / CO2. When the dosage is only 50mg / L, the corrosion inhibition efficiency can reach 94 %. SEM observation shows that fewer pits and corrosion product were found on the sample surface after adding the corrosion inhibitor. The adsorption performance of im
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Zhai, Chunyang, Xiaosong Zhu, Pengfei Lan, et al. "Diffractive imaging of molecular orbital." In 2017 Conference on Lasers and Electro-Optics - Pacific Rim (CLEO-PR). IEEE, 2017. http://dx.doi.org/10.1109/cleopr.2017.8119009.

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Zhanserkeev, Asylbek, and Ryan Steele. "ADIABATIC MOLECULAR ORBITAL TRACKING IN AB INITIO MOLECULAR DYNAMICS." In 2021 International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.rl05.

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Fabian, Walter M. F. "Molecular orbital computations in dye chemistry." In The SCIFI97 conference on scintillating and fiber detectors. AIP, 1998. http://dx.doi.org/10.1063/1.56933.

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Peller, Dominik, Tyler L. Cocker, Ping Yu, Jascha Repp, and Rupert Huber. "Watching a Single Molecular Orbital Move." In CLEO: Applications and Technology. OSA, 2018. http://dx.doi.org/10.1364/cleo_at.2018.jm2a.4.

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Peller, Dominik, Tyler L. Cocker, Ping Yu, Rupert Huber, and Jascha Repp. "Watching a single molecular orbital move." In International Conference on Ultrafast Phenomena. OSA, 2016. http://dx.doi.org/10.1364/up.2016.uth5a.7.

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Jayadas, N. H., and K. Prabhakaran Nair. "Coconut Oil as Bio Lubricant: Study of the Anti-Wear Properties Using Quantum Chemical Calculations and Tribological Tests." In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-63786.

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In this paper Spartan 02, a molecular dynamics software is used to analyze and predict the tribological properties of coconut oil in a qualitative manner on the basis of carbon chain length of the constituent fatty acids, their polarity (Net electrostatic charge, Qr) and the energies of the molecular orbitals EHOMO (Energy of the Highest Occupied Molecular Orbital) and ELUMO (Energy of the Lowest Unoccupied Molecular Orbital) and the enthalpies of formations (Hform) of the iron soaps of respective fatty acids. Tribological properties of the constituent fatty acids of coconut oil were evaluated
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Reports on the topic "Molecular orbital"

1

Anderson, Alfred B., Paul Shiller, Eugene A. Zarate, Claire A. Tessier-Youngs, and Wiley J. Youngs. Bonding in Transition Metal Silyl Dimers. Molecular Orbital Theory. Defense Technical Information Center, 1989. http://dx.doi.org/10.21236/ada208269.

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Bursten, B. E. Molecular orbital studies of the bonding in heavy element organometallics. Office of Scientific and Technical Information (OSTI), 1992. http://dx.doi.org/10.2172/6905370.

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Bursten, B. Molecular orbital studies of the bonding in heavy element organometallics. Office of Scientific and Technical Information (OSTI), 1990. http://dx.doi.org/10.2172/7006443.

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Bursten, B. E. Molecular orbital studies of the bonding in heavy element organometallics. Progress report. Office of Scientific and Technical Information (OSTI), 1992. http://dx.doi.org/10.2172/10104746.

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Bursten, B. Molecular orbital studies of the bonding in heavy element organometallics: Progress report. Office of Scientific and Technical Information (OSTI), 1987. http://dx.doi.org/10.2172/6510691.

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Kress, Joel David, Christopher Ticknor, and Lee A. Collins. Mass transport properties of Pu/DT mixtures from orbital free molecular dynamics simulations. Office of Scientific and Technical Information (OSTI), 2015. http://dx.doi.org/10.2172/1215805.

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Augustine, R. L., and K. M. Lahanas. A Frontier Molecular Orbital determination of the active sites on dispersed metal catalysts. Office of Scientific and Technical Information (OSTI), 1992. http://dx.doi.org/10.2172/6957728.

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Augustine, R. L., and K. M. Lahanas. A Frontier Molecular Orbital determination of the active sites on dispersed metal catalysts. Office of Scientific and Technical Information (OSTI), 1992. http://dx.doi.org/10.2172/10187534.

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Burakovsky, Leonid, Joel D. Kress, and Lee A. Collins. Mass Transport Properties of LiD-U Mixtures from Orbital Free Molecular Dynamics Simulations and a Pressure-Matching Mixing Rule. Office of Scientific and Technical Information (OSTI), 2012. http://dx.doi.org/10.2172/1042987.

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Zhou, Xin. Fourier transform photoelectron diffraction and its application to molecular orbitals and surface structure. Office of Scientific and Technical Information (OSTI), 1998. http://dx.doi.org/10.2172/6458.

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