Relevant bibliographies by topics / Frontier molecular orbitals

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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 'Frontier molecular orbitals'

Author: Grafiati
Published: 5 June 2025
Last updated: 2 August 2025

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Journal articles on the topic "Frontier molecular orbitals"

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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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Holubová, Jana, Zdeněk Černošek, and Ivan Pavlík. "Niobocene Dichloride and Niobocene Diiodide: Electronic Absorption Spectra and Electron Spin Resonance." Collection of Czechoslovak Chemical Communications 63, no. 5 (1998): 628–35. http://dx.doi.org/10.1135/cccc19980628.

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The effect of the halide ligand on the bonding of niobium in niobocene dichloride and niobocene diiodide was investigated. The electronic absorption spectra of the two compounds in the range of d-d transitions were resolved into four bands corresponding to transitions of the d1 electron between five frontier orbitals in a molecule of symmetry point group C2v. The energies of the frontier molecular orbitals were determined relatively to the energy of the orbitals in the spherically symmetric ligand field formed by the appropriate halide ligands. The effect of the halide ligands on the spin-orbi
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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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Bonsaii, Mahyar, Khodayar Gholivand, Morteza Khosravi, and Khosrou Abdi. "Negative hyperconjugation effect on the reactivity of phosphoramide mustard derivatives as a DNA alkylating agent: theoretical and experimental insights." New Journal of Chemistry 41, no. 19 (2017): 11036–52. http://dx.doi.org/10.1039/c7nj01402c.

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In this work we suggest new factors affecting the reactivity of compounds similar to cyclophosphamide; as their reactivity mainly relies on the frontier molecular orbitals, the factors causing changes in the frontier molecular orbitals, alter the reactivity of these compounds too.
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Stulov, Yuriy V., and Sergey A. Kuznetsov. "(Digital Presentation) Study of the Intervalence Charge Transfer in a 18NaCl+Na3SmF6 Model System By Quantum Chemical Methods." ECS Transactions 109, no. 14 (2022): 143–53. http://dx.doi.org/10.1149/10914.0143ecst.

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The frontier orbital method showed a high informativity for the study of electron transfer in the model system 18NaCl+Na3SmF6. Structures having a high probability of electron transfer from the cathode to the samarium complex were observed when varying the transition state parameters. The influence of the full-symmetric oscillations Sm-F bonds and the boundary ion shift on the activation barrier, the frontier molecular orbitals energy and the delocalization character of the lowest unoccupied molecular orbital wave function in the samarium-containing model systems was systematically studied. Th
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Guimon, C., G. Pfister-Guillouzo, D. Ilavsky, M. Marchalin, and A. Martvon. "Structure électronique et réactivité des pyridyl-isothiocyanates. Étude quantique et photoélectronique." Canadian Journal of Chemistry 64, no. 8 (1986): 1467–73. http://dx.doi.org/10.1139/v86-242.

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On the basis of molecular orbital calculations made in association with ultraviolet photoélectron spectroscopy (ups), it is demonstrated that the regioselectivity of the cycloadditions of pyridyl-2-isothiocyanate with 1,3-dipoles is directed by frontier orbitals. The different cycloadditions (4 + 2, 2 + 3, 2 + 2) vary with the overlap of these orbitals and this shows the importance of secondary interactions, namely the localization of the orbitals on the atoms adjacent to the bonds that are formed during the addition.
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Dulal, C. Ghosh. "Density functional and frontier orbital study of the physical process of the conformational isomerism of ethane." Journal of Indian Chemical Society Vol.79, Mar 2002 (2002): 240–48. https://doi.org/10.5281/zenodo.5845988.

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Department of Chemistry, University of Kalyani, Kalyani-741 235, India <em>E-mail</em> : dulal@klyuniv.ernet.in <em>Fax</em>: 0091-033-5828282 <em>Manuscript received 8 February 2000, revised 13 August 2001, accepted 20 August 2001</em> In order to explore effective theoretical parameters to follow the physical processes of the conformational isomerism, a density functional and molecular orbital study of the conformational isomerism of ethane molecule is furnished by adopting the geometry optimization technique, GOT. The total energy, the eigen values of the frontier orbitals, the HOMO-LUMO ga
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Tada, Tomofumi, and Kazunari Yoshizawa. "Molecular design of electron transport with orbital rule: toward conductance-decay free molecular junctions." Physical Chemistry Chemical Physics 17, no. 48 (2015): 32099–110. http://dx.doi.org/10.1039/c5cp05423k.

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Petrov, E., V. Leonov, Y. Shevchenko, and V. Snitsarev. "Control of electroluminescence in a molecular photodiode by gate voltage." Modern Physics Letters B 34, no. 19n20 (2020): 2040063. http://dx.doi.org/10.1142/s0217984920400631.

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The role of the gate voltage in the regulation of electroluminescence (EL) of a molecular photodiode with asymmetric localization of electron density on the frontier highest occupied and lowest unoccupied molecular orbitals of the photochromic molecule is considered. It is shown that the gate voltage can have a significant effect on the formation of EL in devices where one of the orbital energy levels are outside the gap between the biased Fermi levels of the electrodes. The role of the gate voltage consists in shifting the position of the orbital energy levels until both frontier levels fall
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Dissertations / Theses on the topic "Frontier molecular orbitals"

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Zucchero, Anthony Joseph. "Cruciform pi-systems: novel two-dimensional cross-conjugated chromophores possessing spatially separated frontier molecular orbitals." Diss., Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/37206.

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The design of chromophores targets materials with optoelectronic properties necessary for advanced applications. Organic materials possess properties which emerge from the collective impact of the constituent backbone and substituents as well as their connectivity (i.e. molecular architecture), necessitating the exploration of novel conjugated architectures. This thesis chronicles our examination of 1,4-distyryl-2,5-bis(arylethynyl)benzenes (cruciforms, XFs). Electronic substitution of this 'X-shaped' cross-conjugated scaffold tunes both the energy levels and the spatial distribution of th
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Mehler, Alexander [Verfasser], Yuriy [Akademischer Betreuer] Dedkov, Stefan [Akademischer Betreuer] Krischok, and Jörg [Gutachter] Kröger. "Two-dimensional materials on metal surfaces: impact on molecular frontier orbitals, vibrons and the moiré effect / Alexander Mehler ; Gutachter: Jörg Kröger ; Yuriy Dedkov, Stefan Krischok." Ilmenau : TU Ilmenau, 2021. http://d-nb.info/1234911868/34.

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Tshiwawa, Tendamudzimu. "Study of frontier orbitals and close-to-homo orbitals of acylphloroglucinols." Diss., 2015. http://hdl.handle.net/11602/193.

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Chung-WeiChuang та 莊崇瑋. "Quantum Mechanic Studies of the Energy Effects of Methylation on the π-Type Frontier Molecular Orbitals". Thesis, 2016. http://ndltd.ncl.edu.tw/handle/k4f598.

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碩士<br>國立成功大學<br>化學系<br>104<br>In the course of part one of this investigation, we have found that CH bond orbital(s) of a methyl group would push up both HOMO and LUMO of the unsaturated systems, including ethylene, benzene, pyridine and naphthalene. Therefore, the HOMO/LUMO gap gets smaller than the parent molecules, which accounts for the red-shifts of UV-vis * electronic absorption spectra resulting from methylation. In simple words, an orbital-based explanation has been proposed to understand quantum-mechanically the hyperconjugation effects on electronic spectroscopy. In the second
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Books on the topic "Frontier molecular orbitals"

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Nguyên, Trong Anh. Frontier orbitals: A practical manual. John Wiley & Sons Ltd, 2007.

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Tomoda, Shūji. Furontia kidōron de kagaku o kangaeru =: Frontier orbitals control the world of molecules. Kōdansha, 2007.

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Hiroshi, Fujimoto, ed. Frontier orbitals and reaction paths: Selected papers of Kenichi Fukui. World Scientific, 1997.

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Travenʹ, V. F. Frontier orbitals and properties of organic molecules. Ellis Horwood, 1992.

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n, Trong Anh Nguye. Orbitales frontie res: Manuel pratique. 2nd ed. EDP Sciences, 2007.

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Anh, Nguyen Trong. Frontier Orbitals. Wiley & Sons, Incorporated, John, 2007.

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Fleming, IF. Frontier Orbitals & Organic Chemical Reactions. John Wiley and Sons Ltd, 2008.

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Anh, Nguyen Trong. Frontier Orbitals: A Practical Manual. Wiley & Sons, Incorporated, John, 2007.

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Anh, Nguyen Trong. Frontier Orbitals: A Practical Manual. Wiley, 2007.

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Anh, Nguyen Trong. Frontier Orbitals: A Practical Manual. John Wiley & Sons Inc, 2007.

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Book chapters on the topic "Frontier molecular orbitals"

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Popov, Alexey A. "Electrochemistry and Frontier Molecular Orbitals of Endohedral Metallofullerenes." In Nanostructure Science and Technology. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-47049-8_2.

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Koyadeen, T. Rafsa, A. R. Abdul Rajak, and Vilas H. Gaidhane. "Optimized Molecular Structure, Vibrational Spectra, and Frontier Molecular Orbitals of 1,4-Benzene Diamine with Palladium Electrodes as a Molecular Switch—A Computational Analysis." In Advances in Intelligent Systems and Computing. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-16-2123-9_35.

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Gurin, V. S. "Molecular Orbital Simulation of Semiconductor and Metal Clusters." In Frontiers of Multifunctional Nanosystems. Springer Netherlands, 2002. http://dx.doi.org/10.1007/978-94-010-0341-4_3.

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Komáromi, I., and L. Muszbek. "Application of the IMOMM (Integrated Molecular Orbital Molecular Mechanics) Method for Biopolymers." In Frontiers of Multifunctional Nanosystems. Springer Netherlands, 2002. http://dx.doi.org/10.1007/978-94-010-0341-4_2.

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Öğretir, C., and N. Kanişkan. "Frontier Orbital Theory and Chemical Reactivity: The Utility of Spectroscopy and Molecular Orbital Calculations." In Recent Experimental and Computational Advances in Molecular Spectroscopy. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1974-0_20.

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Natsume, Takayuki, Yasuyuki Ishikawa, Kenichi Dedachi, and Noriyuki Kurita. "Density Functional Molecular Orbital Calculations on Longer DNA–DNA and PNA–DNA Double Strands." In Frontiers of Computational Science. Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-46375-7_45.

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Vinduja, P., Vijisha K. Rajan, Swathi Krishna, and K. Muraleedharan. "A Computational Modeling of the Structure, Frontier Molecular Orbital (FMO) Analysis, and Global and Local Reactive Descriptors of a Phytochemical ‘Coumestrol’." In Mathematics Applied to Engineering in Action. Apple Academic Press, 2020. http://dx.doi.org/10.1201/9781003055174-2.

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Augustine, Robert L. "Surface Frontier Molecular Orbitals." In Heterogeneous Catalysis for the Synthetic Chemist. CRC Press, 2020. http://dx.doi.org/10.1201/9781003067122-4.

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FUKUI, KENICHI, TEIJIRO YONEZAWA, CHIKAYOSHI NAGATA, and HARUO SHINGU. "Molecular Orbital Theory of Orientation in Aromatic, Heteroaromatic, and Other Conjugated Molecules." In Frontier Orbitals and Reaction Paths. WORLD SCIENTIFIC, 1997. http://dx.doi.org/10.1142/9789812795847_0002.

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FUKUI, KENICHI, KEIJI MOROKUMA, and TEIJIRO YONEZAWA. "An Attempt to Discuss Reactivities of Excited Molecules by the Molecular Orbital Method." In Frontier Orbitals and Reaction Paths. WORLD SCIENTIFIC, 1997. http://dx.doi.org/10.1142/9789812795847_0012.

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Conference papers on the topic "Frontier molecular orbitals"

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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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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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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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Jauhar, RO MU, and P. Murugakoothan. "Optimization, frontier molecular orbitals and dielectric studies on 2,6DiaminopyridiniumTosylate single crystals." In DAE SOLID STATE PHYSICS SYMPOSIUM 2016. Author(s), 2017. http://dx.doi.org/10.1063/1.4980607.

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Santos, José V. Dos, Sergio R. de Lazaro, Luis H. S. Lacerda, et al. "Theoretical simulation for the [6-p-cymene)RuCl2(meapy)] complex." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020196.

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Anticarcinogen compounds are extensively investigated in current days. Among the potential alternatives to develop effective drugs for this purpose, stands out the ruthenium (II) complex presents satisfactory anti-tumor activity. In particular, this kind of compounds has been investigated as a possible substitute for Platinum-based drugs. However, Ru (II) complexes need more investigation to understand the ligands' effect on biological environments, such as cytotoxicity, metabolism, accumulation on tumor issues, and others. Therefore, in this work, a robust DFT/B3LYP theoretical investigation
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Gosztola, David, Bing Wang, and Michael R. Wasielewski. "Factoring the Contribution of Through-Space and Through-Bond Interactions to Rates of Photoinduced Electron Transfer in Donor-Spacer-Acceptor Molecules using Ultrafast Transient Absorption Spectroscopy." In International Conference on Ultrafast Phenomena. Optica Publishing Group, 1996. http://dx.doi.org/10.1364/up.1996.fe.32.

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It is well known that the rate of intramolecular electron transfer in linked donor-acceptor molecules is not only dependent upon the distance and orientation between the donor (D) and acceptor (A), but is also dependent upon the electronic properties of the intervening spacer (S) molecules between the redox centers[1]. If the distance between D and A is small enough to allow for direct overlap between the frontier orbitals of the donor and acceptor, electron transfer may occur by means of a through-space mechanism. When the D and A centers are too far apart for direct orbital overlap to be imp
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Yee, Shannon, Jonathan Malen, Pramod Reddy, Rachel Segalman, and Arun Majumdar. "Thermoelectricity at the Organic-Inorganic Interface." In 2010 14th International Heat Transfer Conference. ASMEDC, 2010. http://dx.doi.org/10.1115/ihtc14-22690.

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Electronic transport in molecular junctions has been studied through measurements of junction thermopower to evaluate the feasibility of thermoelectric (TE) energy generation using organic-inorganic hybrid materials. Energy transport and conversion in these junctions are heavily influenced by transport interactions at the metal-molecule interface. At this interface the discrete molecular orbitals overlap with continuum electronic states in the inorganic electrodes to create unique energy landscapes that cannot be realized in the organic or inorganic components alone. Over the past decade, scan
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Tsukamoto, Kenji, Koji Takagi, and Yutaka Ie. "Tuning Energy Levels of Frontier Molecular Orbitals of Dithiarubicene by End-functionalization and Application in Organic Field Effect Transistors." In 2021 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 2021. http://dx.doi.org/10.7567/ssdm.2021.g-1-02.

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Yadav, Sandeep, and Amrendra Kumar. "A theoretical study on molecular structure, frontier orbitals, vibrational spectra of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one – DFT approach." In 3RD INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC-2019). AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0002210.

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Costa, Rogério F., Antônio S. N. Aguiar, Igor D. Borges, et al. "The influence of Chloride Shift Position on hydroxychlorochalcone." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202037.

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This work describes molecular structures of chalcones 2'-Hydroxy-4',6'-dimethyl-2-chlorochalcone and 2'-Hydroxy-4',6'-dimethyl-4-chlorochalcone and overlap of these structures in order to detect the change in planarity. The Hirshfeld Surface analysis to investigate when the position of the atom the chlorine in the aromatic ring is changed and how does this change influence in the properties of the organic compound. The geometric molecular were obtained through the DFT/M06-2X/6-311++G(2d, 2p) theory level. Frontier Molecular Orbital, NBO and MEP map were determined, in order to observe the info
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Reports on the topic "Frontier molecular orbitals"

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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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