Relevant bibliographies by topics / Frontier Orbital Energy Gap

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Frontier Orbital Energy Gap'

Author: Grafiati
Published: 3 June 2025
Last updated: 31 July 2025

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Journal articles on the topic "Frontier Orbital Energy Gap"

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Grigoreva, E., та Y. Matveychuk. "Сovalent doping of carbon nitride with carbazole and benzochalcodiazoles: simulation of elec-tronic properties in alternative approximations". Bulletin of the South Ural State University series "Chemistry" 16, № 1 (2024): 128–42. http://dx.doi.org/10.14529/chem240110.

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The results of theoretical consideration of the electronic properties are presented for compounds based on carbon nitride fragments consisting of three heptazine rings (melon) covalently bonded with heterocyclic substitutes (electron acceptors like 2,1,3-benzochalcodiazoles and electron do-nors like carbazole). The simulation has been performed at two alternative levels: a molecular gas-phase model and a model of one-dimensional polymer with periodic boundary conditions. These levels have allowed comparing the energy change of frontier orbitals and the band gap of a chain polymer for the same
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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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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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Thangarasu, S., V. Siva, A. Shameem, A. Murugan, S. Athimoolam, and S. Asath Bahadur. "Structural, Electronic, Molecular Orbital Analysis and Charge Distributions on Nitrate Salt of Guanidine through DFT and TD-DFT Methods." Asian Journal of Chemistry 33, no. 8 (2021): 1905–10. http://dx.doi.org/10.14233/ajchem.2021.23201.

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Guanidinium nitrate, a non-linear optical material has been systematically studied through quantum chemical (density functional theory and Hartree Fock) methods. Studies on Mulliken charge, Frontier molecular orbitals (FMOs) and hyperpolarizability analyses have been performed. The Mulliken population analyses were carried out for the optimized molecular geometry by HF and B3LYP methods with 6-311++G(d,p) levels. The molecular orbital parameters of guanidinium nitrate have been calculated by FMO analysis. Frontier molecular orbital (FMO) analysis indicates the electron delocalization on the gu
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Akrom, Muhamad. "Investigation of Syzygium Aromaticum and Nicotiana Tabacum Extracts as Corrosion Inhibitor." Science Tech: Jurnal Ilmu Pengetahuan dan Teknologi 8, no. 1 (2022): 42–48. http://dx.doi.org/10.30738/st.vol8.no1.a11775.

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In the present work, corrosion inhibition of Syzygium aromaticum and Nicotiana tabacum extract was studied by DFT method. Frontier molecular orbitals (FMO) plots, quantum chemical descriptors such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), dipole moment (l) and partial charge analysis were calculated. The results obtained show that the eugenol as extract of Syzygium aromaticum and nicotine as extract of Nicotiana tabacum acts as an effective green corrosion inhibitor. In general, nicotine has a better potential as
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Joshi, Bhawani Datt, Poonam Tandon, and Sudha Jain. "Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods." BIBECHANA 9 (December 6, 2012): 38–49. http://dx.doi.org/10.3126/bibechana.v9i0.7151.

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In this communication, we have presented the geometry optimization, complete vibrational study with potential energy distribution (PED) and frontier orbital energy gap for the 10-Acetyl-10H-phenothiazine 5-oxide (APTZ) molecule using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method employing 6-311++G(d,p) basis set. The calculated IR and Raman spectra with their intensities, molecular electrostatic potential (MESP) surface and highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) plot have been given. DOI: http://dx.doi.org/10.3126/b
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Shahzadi, Neelam, Iqra Naz, and Rehmat Illahi. "Computational Study on the Photovoltaic Properties of Thiazole-Based Acceptors in Fullerene-Free Organic Solar Cells: A Theoretical Approach." World Journal of Applied Chemistry 10, no. 2 (2025): 42–58. https://doi.org/10.11648/j.wjac.20251002.12.

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A promising approach to enhance the power conversion efficiency of organic solar cells (OSCs) is end-capped group reconfiguration. Five distinct acceptor molecules were produced by end-group modification of the recently synthesized chemical DC-IDT2Tz (R). Density functional theory (DFT) and time-dependent DFT were utilised for computing an array of geometric and photovoltaic features of formulated and reference molecules, consisting of charge transfer analysis, the energy of excitation, absorption maximum, binding energy, oscillator strength, frontier molecular orbital analysis, and transition
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Kalpana, Ayyavoo, та Lakshminarayanan Akilandeswari. "Structural and electronic effects of cation binding (Li+, Na+, K+, Mg2+ and Ca2+) to the π system of the (η6-benzene)-Cr(Co)3 complex: A theoretical study". Journal of the Serbian Chemical Society 82, № 10 (2017): 1123–34. http://dx.doi.org/10.2298/jsc161228063k.

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Cation binding to the ?-electrons of benzene is known to show a periodic trend in interaction energies. In the present work, the chemistry of cation?? interaction in a benzene ring bound with tripodal Cr(CO)3 (BC) was considered. In contradiction to the anticipated destabilisation due to competition between two Lewis acids towards a common sandwiched base, cation binding with BC showed a similar trend as that to benzene. Furthermore, it was found to activate the benzene ring by reducing the frontier orbital energy gap substantially. The NICSzz index adds sufficient evidence to the arguments. I
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Mamand, D. M., and H. M. Qadr. "Quantum computations and density functional theory on corrosion inhibition efficiency of BIA, HBT, MBI and PIZ compounds." Himia, Fizika ta Tehnologia Poverhni 14, no. 2 (2023): 159–72. http://dx.doi.org/10.15407/hftp14.02.159.

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This study determined the corrosion inhibition levels of benzimidazole (BIA), 1-hydroxybenzotriazole (HBT), methylbenzimidazole (MBI) and 4-phenylimidazole (PIZ). By using simulation, it was possible to have a complete relationship with the experimental work because the results were completely consistent. Density functional theory (DFT) and Monte Carlo simulations were used to calculate several quantum chemical parameters. The molecules are simulated using quantum chemical calculations with Gaussian09 software. Fundamental factors determining the corrosion order of molecules are the highest-en
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Djurišić, Ivana, Vladimir P. Jovanović, Miloš S. Dražić, Aleksandar Ž. Tomović, and Radomir Zikic. "Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap." Nanomaterials 11, no. 11 (2021): 3021. http://dx.doi.org/10.3390/nano11113021.

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The electrical current properties of single-molecule sensing devices based on electronic (tunneling) transport strongly depend on molecule frontier orbital energy, spatial distribution, and position with respect to the electrodes. Here, we present an analysis of the bias dependence of molecule frontier orbital properties at an exemplar case of DNA nucleotides in the gap between H-terminated (3, 3) carbon nanotube (CNT) electrodes and its relation to transversal current rectification. The electronic transport properties of this simple single-molecule device, whose characteristic is the absence
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Dissertations / Theses on the topic "Frontier Orbital Energy Gap"

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Widmer, Johannes. "Charge transport and energy levels in organic semiconductors." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-154918.

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Organic semiconductors are a new key technology for large-area and flexible thin-film electronics. They are deposited as thin films (sub-nanometer to micrometer) on large-area substrates. The technologically most advanced applications are organic light emitting diodes (OLEDs) and organic photovoltaics (OPV). For the improvement of performance and efficiency, correct modeling of the electronic processes in the devices is essential. Reliable characterization and validation of the electronic properties of the materials is simultaneously required for the successful optimization of devices. Further
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Widmer, Johannes. "Charge transport and energy levels in organic semiconductors." Doctoral thesis, 2013. https://tud.qucosa.de/id/qucosa%3A28350.

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Organic semiconductors are a new key technology for large-area and flexible thin-film electronics. They are deposited as thin films (sub-nanometer to micrometer) on large-area substrates. The technologically most advanced applications are organic light emitting diodes (OLEDs) and organic photovoltaics (OPV). For the improvement of performance and efficiency, correct modeling of the electronic processes in the devices is essential. Reliable characterization and validation of the electronic properties of the materials is simultaneously required for the successful optimization of devices. Further
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Book chapters on the topic "Frontier Orbital Energy Gap"

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Gorbachov, M. Yu. "Dependence of Intensity of Musk Odour on the Energy Gap between Frontier Molecular Orbitals." In Flavours and Fragrances. Elsevier, 2005. http://dx.doi.org/10.1533/9781845698249.1.48.

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Tiwari, Nikita, Dinesh Kumar Mishra, and Anil Mishra. "Computational Aspects of Organochlorine Compounds: DFT Study and Molecular Docking Calculations." In Computational Toxicology for Drug Safety and a Sustainable Environment. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815196986123010009.

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The paper and pulp industry generates enormous amounts of wastewater containing high quantities of chlorinated toxicants. These volatile organochlorine compounds are widespread toxic chemicals that may cause harmful effects on humans via interaction with human α-amino-β-carboxymuconate-ε-semialdehyde decarboxylase (hACMSD) which is a vital enzyme of the kynurenine pathway in tryptophan metabolism. It averts the accumulation of quinolinic acid (QA) and supports the maintenance of the basal Trp-niacin ratio. Herein, we report the optimization of organochlorine compounds employing density functio
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Mark, J. Winter. "Consequences of d orbital splitting." In d-Block Chemistry. Oxford University Press, 2015. http://dx.doi.org/10.1093/hesc/9780198700968.003.0007.

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This chapter describes properties, such as colour and unusual magnetic properties, of d-block metal complexes. It points out that if a compound contains an electron in the lower of two energy levels, then irradiation of that compound with light whose energy is equal to the energy gap between the two levels. The chapter also reviews orbitals that possess a centre of symmetry when a molecule possesses a centre of symmetry that are gerade (g). The chapter talks about photochemically induced d–d transitions that are governed by the Laporte symmetry selection rule and by the spin selection rule. It
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Tian, Guocai, and Weizhong Zhou. "Theoretical Study of the Structure and Property of Ionic Liquids as Corrosion Inhibitor." In Density Functional Theory Calculations. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.92768.

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Three sets of ionic liquids such as 1-alkyl-3-methylimidazole chloride [Cnmim]Cl, 1-alkyl-3-methylimidazolium acetate [Cnmim]Ac and 1-octyl-3-methylimidazole salt [Omim]Y (n = 2, 4, 6, 8, and Y = Cl, BF4, HSO4, Ac and TFO) were used as corrosion inhibitor medium for corrosion protection of carbon steel. Electronic structures and reactivity of these ionic liquids, surface energy and electronic structures of the iron surface were systematically analyzed by density functional theory. By increasing the alkyl chain length of the [Cnmim]Cl and [Cnmim]Ac systems, the lowest unoccupied molecular orbit
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Parambil Safna Hussan, Kodakkat, Indulekha Jayarajan Jithin Raj, Sailaja Urpayil, and Mohamed Shahin Thayyil. "Studies on Histamine H2-Receptor Antagonists by Using Density Functional Theory." In Drug Design - Novel Advances in the Omics Field and Applications [Working Title]. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.95322.

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Density functional theory (DFT) is a quantum mechanical approach used to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. In this work, we have used DFT/B3LYP/6-31+G(d) level of theory to get insight into the molecular geometry and thermochemical properties of histamine H2-receptor antagonists. Histamine H2-receptor antagonists or H2 blockers are a group of pharmaceutical ingredients that reduce the amount of acid produced by the cells in the lining of the stomach. The potential H2 blockers inclu
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Enoki, Toshiaki, Morinobu Endo, and Masatsugu Suzuki. "Introduction." In Graphite Intercalation Compounds and Applications. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195128277.003.0003.

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There are two important features in the structure and electronic properties of graphite: a two-dimensional (2D) layered structure and an amphoteric feature (Kelly, 1981). The basic unit of graphite, called graphene is an extreme state of condensed aromatic hydrocarbons with an infinite in-plane dimension, in which an infinite number of benzene hexagon rings are condensed to form a rigid planar sheet, as shown in Figure 1.1. In a graphene sheet, π-electrons form a 2D extended electronic structure. The top of the HOMO (highest occupied molecular orbital) level featured by the bonding π-band touc
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"Reactivity Models in Organic Chemistry." In Reactivity and Mechanism in Organic Chemistry. The Royal Society of Chemistry, 2022. http://dx.doi.org/10.1039/9781837670970-00054.

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In Chapter 2 we introduce transition state theory as a general framework for the discussion of organic reactivity phenomena and also analyze its relationship to potential energy surfaces and simple rate equations. This includes the discussion of selected kinetically controlled or thermodynamically controlled reactions. On this basis we then develop more specific reactivity concepts commonly used in organic chemistry textbooks, such as the Bell–Evans–Polanyi principle, Marcus theory, the “hard and soft acids and bases“ (HSAB) principle, Hammett correlations, the Mayr–Patz equation, and “frontie
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Punetha, Vinay Deep, Gaurav Nath, Sadafara Pillai, and Golnaz Taghavi Pourian Azar. "Two-Dimensional Germanene Synthesis, Functionalization, and Applications." In 2D Materials: Chemistry and Applications (Part 2). BENTHAM SCIENCE PUBLISHERS, 2024. http://dx.doi.org/10.2174/9789815305241124010009.

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The discovery of graphene stimulated the intense search for possibilities of other 2D analogs of it. These investigations resulted in many wonder materials, especially from elements of the 14th group of the periodic table. One of the most celebrated 2D structures of the 14th group after graphene is a germanium-based 2D structure known as germanene. Like graphene, germanene is also a single-atom-thick 2D structure. There are several similarities in the structures and properties of graphene and germanene; however, they are distinct in several other properties due to the difference in atomic size
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Drickamer, H. G. "Pressure-Tuning Spectroscopy: A Tool for Investigating Molecular Interactions." In High Pressure Effects in Molecular Biophysics and Enzymology. Oxford University Press, 1996. http://dx.doi.org/10.1093/oso/9780195097221.003.0005.

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Pressure-tuning spectroscopy is a powerful tool for investigating molecular interactions. These interactions may involve organic or inorganic materials in liquid, polymeric, or crystalline media. In this article we confine our attention to organic molecules, largely in dilute solution in polymers or liquids. We demonstrate the use of high-pressure luminescence to study the effect of the environment on π* →π, π* →n and charge-transfer excitations, as well as the interaction between singlet and triplet states. In addition, we provide tests of the energy gap law for non-radiative dissipation of e
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Conference papers on the topic "Frontier Orbital Energy Gap"

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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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ARSENE, Ion, and Viorica PURCEL. "Studiul DFT a descriptorilor de reactivitate pentru acizii o-, m- și p-aminobenzoic." In "Învățământul superior: tradiţii, valori, perspective", conferinţă ştiinţifică internaţională. Ion Creangă Pedagogical State University, 2022. https://doi.org/10.46727/c.v1.1-2-10-2022.p42-49.

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Theoretical DFT calculations were used for the study of o-, m- and p-aminobenzoic acids, optimizing the geometric structures, and determining the thermodynamic stability of the studied compounds. The value of the variation for the frontier HOMO-LUMO orbitals both in the gas phase and in the solvent gives the possibility to determine some reactivity descriptors. Calculating the energy and stability descriptors of the studied conformers shows a close correlation. Also, following the investigations, it can be concluded that the most stable isomer of the studied amino acid is o-aminobenzoic acid,
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Jawad, Huda M., and Farah A. Jasim. "Theoretical investigations on the natural bond orbital, HOMO-LUMO, contour maps, and energy gap of diatrizoate." In FIFTH INTERNATIONAL CONFERENCE ON APPLIED SCIENCES: ICAS2023. AIP Publishing, 2024. http://dx.doi.org/10.1063/5.0209811.

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Cunningham, Connor, Srajan Pillai, Jeong Ho You, Jaehoon Ji, and Jong Hyun Choi. "Photo-Switchable Optical Property of Two-Dimensional Transition Metal Dichalcogenides." In ASME 2023 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2023. http://dx.doi.org/10.1115/imece2023-111520.

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Abstract Transition metal dichalcogenides (TMDCs) have received much attention for optoelectronic applications because of their band gap transition from indirect to direct as they decrease from multilayer to monolayer. Recent studies have experimented with the use of photochromic molecules to optically control the charge transport of two-dimensional (2D) TMDCs. In this work, a numerical study using density functional theory has been performed to test the possibility to control the optical property of 2D TMDC monolayers with various photochromic molecules. When the photochromic molecule’s highe
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Xiaochuan, Zeng, Li Xuejun, He Cuizhu, and Hu Qiaodan. "First-Principles Study on Adsorption Reaction of Oxygen Molecules on Fe (110) Crystal Surface." In 2022 29th International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/icone29-92890.

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Abstract The adsorption reaction between oxygen (O2) molecule and ferrum (Fe) (110) crystal surface in the oxidation process of Fe surface was studied by using the first-principles method. The differential charge density analysis of the adsorption sites of oxygen molecule on Fe (110) crystal surface, the calculation of adsorption energy at different sites and the analysis of electronic density of states showed that the stable adsorption position of oxygen molecule was parallel to Fe (110) crystal surface, and the oxygen atom tended to adsorb at the triangular gap of Fe atoms. The electronic st
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Saputelli, L., J. Duran, F. Rivas, et al. "Success Cases and Lessons Learned After 20 Years of Oilfield Digitalization Efforts." In SPE Annual Technical Conference and Exhibition. SPE, 2024. http://dx.doi.org/10.2118/220932-ms.

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Abstract The energy transition presents a critical juncture for the oil and gas industry. As we navigate toward a more sustainable future, digital oilfield (DOF) technologies play a pivotal role in optimizing operations, reducing environmental impact, and ensuring energy security. This paper aims to explore best practices and lessons learned from two decades of digital oilfield (DOF) implementations. The scope includes analyzing successful case studies, challenges faced, and practical guidelines for short-term DOF adoption in the context of the energy transition. Our approach involves a compre
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Ewins, Peter J. "Protected Areas and Pipelines in Canada: Balancing Natural Values With Development at the Landscape Level — The Conservation First Principle." In 2002 4th International Pipeline Conference. ASMEDC, 2002. http://dx.doi.org/10.1115/ipc2002-27276.

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“Sustainable Development” is now a widely accepted concept, yet there are surprisingly few concrete examples of it in practice. The pipeline industry operates at broad landscape and regional levels, and now has the opportunity to provide a strong lead in showcasing how society can benefit from major new energy pipelines while not significantly compromising natural and cultural values. To achieve this requires adoption of a fundamental proactive, ecosystem-based principle — the “Conservation First Principle”. In Canada this principle, first stated by Hummel [1], is that “there should be no new
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