Relevant bibliographies by topics / Frontier molecular orbital energies

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Academic literature on the topic 'Frontier molecular orbital energies'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Frontier molecular orbital energies"

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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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Franco, Francisco C. "Tuning the optoelectronic properties of oligothiophenes for solar cell applications by varying the number of cyano and fluoro substituents for solar cell applications: A theoretical study." Journal of Chemical Research 44, no. 3-4 (2019): 235–42. http://dx.doi.org/10.1177/1747519819893884.

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Chemical modifications through substitution are observed to be effective in controlling the optoelectronic properties of various polymers for different applications. In this study, density functional theory–based calculations are employed to investigate the optoelectronic properties of several oligothiophenes based on poly(3-hexylthiophene-2,5-diyl) by varying the number of fluoro and cyano substituents attached. The resulting structures of the polymer derivatives are affected by the electrostatic interactions between the cyano or fluoro groups and the adjacent thiophene unit. Of the two, cyan
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Mujahid, M., P. Yogeeswari, D. Sriram, et al. "Spirochromone-chalcone conjugates as antitubercular agents: synthesis, bio evaluation and molecular modeling studies." RSC Advances 5, no. 129 (2015): 106448–60. http://dx.doi.org/10.1039/c5ra21737g.

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We report new spiro chromone scaffold derived molecules possessing in vitro anti-tubercular activities. QSAR based molecular modeling studies correlated the bioactivities with the frontier molecular orbital energies.
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Huang, Q., L. Kong, and L. Wang. "Applications of Frontier Molecular Orbital Energies in QSAR Studies." Bulletin of Environmental Contamination and Toxicology 56, no. 5 (1996): 758–65. http://dx.doi.org/10.1007/s001289900111.

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Shi, Ya-Rui, Hui-Ling Wei, and Yu-Fang Liu. "The role of electron-attracting substituents and molecular stacking motifs in the charge transport of tetraazapyrene derivatives." New Journal of Chemistry 43, no. 15 (2019): 5706–18. http://dx.doi.org/10.1039/c9nj00477g.

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Adejumo, Temiloluwa T., Nikolaos V. Tzouras, Leandros P. Zorba, et al. "Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes." Molecules 25, no. 18 (2020): 4043. http://dx.doi.org/10.3390/molecules25184043.

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Two new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction methods. The complexes 1, 2 and recently synthesized [ZnL3(NCS)2] (L3 = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium) complex 3 were tested as potential catalysts for the ketone-amine-alkyne (KA2) coupling reaction. The gas-phase geometry optimization of newly synthesized and characterized Zn(II) complexes has
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Liu, Zhao, Shu-Tao Wang, Yan-Song Hu, Jia-Rong You, Yong-Sheng Xv, and Jun-Qiang Lei. "Theoretical Study on Spectrum and Luminescence Mechanism of Indocyanine Green Dye Based on Density Functional Theory (DFT)." Journal of Chemistry 2022 (November 17, 2022): 1–8. http://dx.doi.org/10.1155/2022/4321595.

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Indocyanine green is a great near-infrared fluorescence with good luminescent properties and important medical applications. In this paper, the theoretical spectrum and orbital model of its molecular level are established. The two most probable conformations were studied, and their energies, vibrational spectra, UV-Vis absorption spectra, frontier molecular orbitals (HOMO and LUMO), and energy gaps were obtained by density functional theory (DFT) calculations, respectively. This provides a theoretical and design basis for the development of novel dyes similar to indocyanine green dyes and a re
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LI, JUN, LIAN-CAI XU, SI-YAN LIAO, KANG-CHENG ZHENG, and LIANG-NIAN JI. "DFT/TDDFT STUDY ON DNA-BINDING AND SPECTRAL PROPERTIES OF "LIGHT SWITCH" COMPLEX [Ru(phen)2 (taptp)]2+ IN AQUEOUS SOLUTION." Journal of Theoretical and Computational Chemistry 07, no. 06 (2008): 1147–58. http://dx.doi.org/10.1142/s0219633608004490.

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The theoretical studies on the electronic structure, DNA-binding, and absorption-spectral properties of "light switch" complex [ Ru ( phen )2( taptp )]2+ (phen = 1,10-phenanthroline; taptp = 4,5,9,18-tetraazaphenanthreno-[9,10-b]triphenylene) in aqueous solution have been carried out using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The results show the following: (i) The solvent effect makes all the frontier molecular orbital energies of complex to increase to a certain extent; however, the energies (ε LUMO + x) of some frontier unoccupied molecular orbitals (MOs)
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SU, WEN-YONG, YAN-PING JIN, and FENG WANG. "QUANTUM CHEMICAL STUDY OF ELECTRONIC TRANSPORT PROPERTIES OF BIPHENYLDITHIOL MOLECULAR JUNCTION." Modern Physics Letters B 23, no. 28 (2009): 3341–51. http://dx.doi.org/10.1142/s0217984909021399.

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Applying the elastic scattering Green's function theory in combination with the frontier molecular orbital theory for describing the surface-molecule coupling and hybrid density-function theory for geometrical and electronic structure calculations, we successfully reproduce the current–voltage properties of the 4,4-biphenyldithiol molecular junction, which has been measured using a lock-in technique by Lee et al.1 We also analyze the conductance characteristics of different dimensional electrodes in contact with the molecular device, and we think that the one-dimensional formula is consistent
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Cagardová, Denisa, and Vladimír Lukeš. "Molecular orbital analysis of selected organic p-type and n-type conducting small molecules." Acta Chimica Slovaca 10, no. 1 (2017): 6–16. http://dx.doi.org/10.1515/acs-2017-0002.

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Abstract In this article, the selected series of commercially available p-type and n-type semiconducting small molecules are systematically studied by density functional theory using the B3LYP hybrid functional and 6-311G(2d,p) basis set. The optimal geometries of each molecule in the electronic neutral and corresponding charged states are calculated. The evaluated energies of frontier molecular orbitals and electronic band gaps are mutually compared together with adiabatic electronic intramolecular reorganization energies. The chemical accuracy of the evaluated theoretical quantities is estim
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Dissertations / Theses on the topic "Frontier molecular orbital energies"

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Nguyen, Thi Ai Nhung. "Transition metal complexes of NHE ligands [(CO)4W-{NHE}] with E = C – Pb as tracers in environmental study: structures, energies, and natural bond orbital of molecular interaction." Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-190482.

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Quantum chemical calculations at BP86/TZVPP//BP86/SVP have been carried out for the Nheterocylic carbene and analogues complexes (tetrylene) [(CO)4W-NHE] (W4-NHE) with E = C – Pb. The tetrylene complexes W4-NHE possess end-on-bonded NHE ligands (E = C, Si), while for E = Ge and Sn, they possess slightly side-on-bonded ligands. The strongest side-on-bonded ligand when E = Pb has a bending angle of 102.9°. The trend of the bond dissociations energies (BDEs) for the W-E bond is W4-NHC > W4-NHSi > W4-NHGe > W4-NHSn > W4-NHPb. Analysis of the bonding situation suggests that the NHE liga
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Nguyen, Thi Ai Nhung. "Transition metal complexes of NHE ligands [(CO)4W-{NHE}] with E = C – Pb as tracers in environmental study: structures, energies, and natural bond orbital of molecular interaction: Research article." Technische Universität Dresden, 2014. https://tud.qucosa.de/id/qucosa%3A29086.

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Quantum chemical calculations at BP86/TZVPP//BP86/SVP have been carried out for the Nheterocylic carbene and analogues complexes (tetrylene) [(CO)4W-NHE] (W4-NHE) with E = C – Pb. The tetrylene complexes W4-NHE possess end-on-bonded NHE ligands (E = C, Si), while for E = Ge and Sn, they possess slightly side-on-bonded ligands. The strongest side-on-bonded ligand when E = Pb has a bending angle of 102.9°. The trend of the bond dissociations energies (BDEs) for the W-E bond is W4-NHC > W4-NHSi > W4-NHGe > W4-NHSn > W4-NHPb. Analysis of the bonding situation suggests that the NHE ligands in W4-NH
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Books on the topic "Frontier molecular orbital energies"

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Eland, John H. D., and Raimund Feifel. Diatomic molecules. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198788980.003.0003.

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Double ionisation of most of the experimentally accessible diatomic molecules has been studied previously by several techniques, including Auger spectroscopy, double electron transfer, kinetic energy release, and high-level theory. New double photoionisation spectra of HBr, HI, N2, CO, NO, O2, Br2, ICl, and I2 are presented here with analysis to identify the electronic states of the doubly charged ions. A simple empirical model is introduced to estimate double ionisation energies on the basis of orbital energies. For CO, NO, and O2, an indirect double ionisation mechanism is found, involving d
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Eland, John H. D., and Raimund Feifel. Introduction. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198788980.003.0001.

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After very brief historical notes, the basis of the TOF-PEPECO technique is explained and other techniques for spectra of doubly charged positive ions are described and compared with this modern method. The meaning of ionisation energies in the context of molecular double ionisation is discussed, with their relationship to electron orbital configurations. With the advent of photoelectron spectroscopy in the 1960s, new techniques allowed complete spectra of valence electron ionisations for each molecule to be revealed in a single measurement. The effects on the spectra of the different major pa
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Book chapters on the topic "Frontier molecular orbital energies"

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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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Tokiwa, Takaki, Shogo Nakano, Hiroaki Tokiwa, and Yasuteru Shigeta. "AnalysisFMO Toolkit: A PyMOL Plugin for 3D-Visualization of Interaction Energies in Proteins (3D-VIEP) Calculated by the FMO Method." In Recent Advances of the Fragment Molecular Orbital Method. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-15-9235-5_18.

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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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Ponra, Abraham, Anne Justine Etindele, Ousmanou Motapon, and Mark E. Casida. "Binding energies for successive addition reactions of •OH to C60: A laboratory for testing frontier molecular orbital theory." In Advances in Quantum Chemistry. Elsevier, 2023. http://dx.doi.org/10.1016/bs.aiq.2023.02.004.

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"Electrochemical studies on the reduction of nitro-containing imidazole and benzimidazole compounds as antiparasitic agents." In Book of Abstracts - RAD 2025 Conference. RAD Centre, Niš, Serbia, 2025. https://doi.org/10.21175/rad.abstr.book.2025.29.3.

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Imidazole compounds are widely used in therapy against parasitic and bacterial diseases. Very important representatives are nitro group-containing drugs such as tinidazole, metronidazole, etc. It is known that the nitro group can undergo bioreduction through transformation in radical anion, radical dianion, nitroso- and hydroxylamino derivative in hypoxic conditions becoming toxic because of the connection to the DNA with covalent bonds. Tinidazole was developed as an analogue of metronidazole and has been in use in Europe since 1969. It is used against protozoal parasites and a great number o
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Atkins, Peter, Julio de Paula, and James Keeler. "Molecular orbital theory: homonuclear diatomic molecules." In Atkins’ Physical Chemistry. Oxford University Press, 2022. http://dx.doi.org/10.1093/hesc/9780198847816.003.0046.

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This chapter looks into molecular orbital theory (MO theory) with respect to homonuclear diatomic molecules and ions. Molecular orbitals are constructed as linear combinations of all valence orbitals of the appropriate symmetry. Meanwhile, σ orbitals are constructed separately from valence s and p orbitals and π orbitals are constructed from the sideways overlap of p orbitals. The chapter notes overlap integral as a measure of the extent of orbital overlap. It considers the building-up principle as electrons occupy the available molecular orbitals to achieve the lowest total energy subject to
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FUKUI, KENICHI, TEIJIRO YONEZAWA, and HARUO SHINGU. "A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons." In Frontier Orbitals and Reaction Paths. WORLD SCIENTIFIC, 1997. http://dx.doi.org/10.1142/9789812795847_0001.

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FUJIMOTO, HIROSHI, SHIGEKI KATO, SHINICHI YAMABE, and KENICHI FUKUI. "Molecular orbital calculations of the electronic structure of borazane." In Frontier Orbitals and Reaction Paths. WORLD SCIENTIFIC, 1997. http://dx.doi.org/10.1142/9789812795847_0025.

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FUJIMOTO, HIROSHI, NOBUAKI KOGA, and KENICHI FUKUI. "A Coupled Fragment Molecular Orbital Method for Interacting Systems." In Frontier Orbitals and Reaction Paths. WORLD SCIENTIFIC, 1997. http://dx.doi.org/10.1142/9789812795847_0048.

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Kaur, Anjandeep. "Frontier Molecular Orbital Approach to the Cycloaddition Reactions." In Frontiers in Computational Chemistry: Volume 5. BENTHAM SCIENCE PUBLISHERS, 2020. http://dx.doi.org/10.2174/9789811457791120050008.

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Conference papers on the topic "Frontier molecular orbital energies"

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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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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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Teramae, Hiroyuki, Meiyan Xuan, Jun Takayama, Mari Okazaki, and Takeshi Sakamoto. "Prediction of molecular properties with machine learning and molecular orbital energies." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING ICCMSE 2021. AIP Publishing, 2022. http://dx.doi.org/10.1063/5.0119589.

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Hirano, Toshiyuki, and Fumitoshi Sato. "Principal component analysis of energies derived from canonical molecular orbital calculations of proteins." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING. AIP Publishing, 2025. https://doi.org/10.1063/5.0248040.

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Li, Yu, Long Jiang, Xiaoyu Cai, and Yaling Zeng. "Toxicity comparison ofpara-halogenated diphenyl ethers from views of polarizability and frontier molecular orbital." In International conference on Human Health and Medical Engineering. WIT Press, 2014. http://dx.doi.org/10.2495/hhme130801.

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Senjaya, Deriyan, Ananto A. Prabowo, and Ronald Hartanto. "The study of roselle flower (Hibiscus sabdariffa L.) antioxidants reactivity based on Frontier Molecular Orbital (FMO) theory." In THE 8TH INTERNATIONAL CONFERENCE AND WORKSHOP ON BASIC AND APPLIED SCIENCE (ICOWOBAS) 2021. AIP Publishing, 2023. http://dx.doi.org/10.1063/5.0103686.

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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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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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Soleimam-Amin, Somayeh, and Maryam Koohi. "Structure, Topology, Vibrational Frequency, Frontier Molecular Orbital Gaps, Stability, Charge, NICS, and Conductivity of Non-segregated Silicon Heterofullerenes: A DFT Approach." In 2018 IEEE International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO). IEEE, 2018. http://dx.doi.org/10.1109/3m-nano.2018.8552174.

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Reports on the topic "Frontier molecular orbital energies"

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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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