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Relevant bibliographies by topics / Frontier molecular orbital analysis

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Academic literature on the topic 'Frontier molecular orbital analysis'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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Journal articles on the topic "Frontier molecular orbital analysis"

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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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Chen, Peng, and Edward I. Solomon. "Frontier molecular orbital analysis of Cun–O2 reactivity." Journal of Inorganic Biochemistry 88, no. 3-4 (2002): 368–74. http://dx.doi.org/10.1016/s0162-0134(01)00349-x.

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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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Tsuneda, Takao, Raman Kumar Singh, and Pratim Kumar Chattaraj. "Diagrams for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagrams." Physical Chemistry Chemical Physics 20, no. 20 (2018): 14211–22. http://dx.doi.org/10.1039/c8cp00461g.

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Reactive orbital energy diagrams resting on the reactive orbital energy theory correct conventional frontier orbital diagrams and make it possible to perform comprehensive orbital-based analyses of reactions.

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Mao, Yuezhi, Martin Head-Gordon, and Yihan Shao. "Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis." Chemical Science 9, no. 45 (2018): 8598–607. http://dx.doi.org/10.1039/c8sc02990c.

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Abbaz, Tahar, Amel Bendjeddou, and Didier Villemin. "Molecular structure, HOMO, LUMO, MEP, natural bond orbital analysis of benzo and anthraquinodimethane derivatives." Pharmaceutical and Biological Evaluations 5, no. 2 (2018): 27. http://dx.doi.org/10.26510/2394-0859.pbe.2018.04.

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Objective: Optimized molecular structures have been investigated by DFT/B3LYP method with 6-31G (d,p) basis set. Stability of Benzo and anthraquinodimethane derivatives 1-4, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed and the relocation of the electron density was determined. Molecular electrostatic potential (MEP), local density functional descriptors has been studied. Nonlinear optical (NLO) properties were also investigated. In addition, frontier mol

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Revanappa, Santhosh Kumar, Isha Soni, Manjappa Siddalinganahalli, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, and Chandrashekar Bananakere Nanjegowda. "A Fukui Analysis of an Arginine-Modified Carbon Surface for the Electrochemical Sensing of Dopamine." Materials 15, no. 18 (2022): 6337. http://dx.doi.org/10.3390/ma15186337.

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Amino acid-modified carbon interfaces have huge applications in developing electrochemical sensing applications. Earlier reports suggested that the amine group of amino acids acted as an oxidation center at the amino acid-modified electrode interface. It was interesting to locate the oxidation centers of amino acids in the presence of guanidine. In the present work, we modeled the arginine-modified carbon interface and utilized frontier molecular orbitals and analytical Fukui functions based on the first principle study computations to analyze arginine-modified CPE (AMCPE) at a molecular level

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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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Xie, Hujun, Chengcheng Liu, Ying Yuan, et al. "Oxidation of phenyl and hydride ligands of bis(pentamethylcyclopentadienyl)hafnium derivatives by nitrous oxide via selective oxygen atom transfer reactions: insights from quantum chemistry calculations." Dalton Transactions 45, no. 3 (2016): 1152–59. http://dx.doi.org/10.1039/c5dt03264d.

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Xu, Zhong, Quan Fu Wang, Ning Li, and Jian Wei Zhao. "Studies on Electron Transfer Properties of Oligomeric Porphyrin." Applied Mechanics and Materials 48-49 (February 2011): 1126–29. http://dx.doi.org/10.4028/www.scientific.net/amm.48-49.1126.

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Following the previous study [Chemistry Letters 2007, 10, 1278.] on specific electron transport pathway in porphyrin, the electron transfer through oligomeric porphyrin molecular wires was studied in this work using first principle density function theory and non-equilibrium Green’s function calculations. The effects of chain length on the transportation behavior were discussed in terms of the electronic structures and transmission spectra. Through the analysis of spatial distribution of molecular frontier orbit we found that with the chain length increased, the whole delocalization of molecul

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Dissertations / Theses on the topic "Frontier molecular orbital analysis"

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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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Thery, Vincent. "Contribution à la modélisation de la réactivité dans les macromolécules biologiques." Nancy 1, 1993. http://www.theses.fr/1993NAN10262.

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Cette thèse présente une nouvelle méthodologie mixte quantique/classique, dans le but d'étudier un processus chimique dans une macromolécule biologique. La méthode LSCF (local self consistent field), a été développé afin de traiter un sous-système (site actif d'une protéine) à l'aide des méthodes de la chimie quantique, alors que le reste de la macromolécule est traite de façon classique. L'idée novatrice de cette méthode, est de ne pas isoler chimiquement le sous-système quantique du sous-système classique, afin de conserver une certaine continuité de la chaine polypeptidique en vue d'appliqu

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Brett, Constance M. "Investigation of the structure and bonding of metal complexes through the use of density functional theory." Connect to this title online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1118688725.

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Thesis (Ph. D.)--Ohio State University, 2005.<br>Title from first page of PDF file. Document formatted into pages; contains xxxi, 309 p.; also includes graphics Includes bibliographical references. Available online via OhioLINK's ETD Center

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Hazendonk, Paul. "A detailed conformational analysis of 2-bromo-1-phenylpropane by high resolution nuclear magnetic resonance spectroscopy and molecular orbital calculations." 1995. http://hdl.handle.net/1993/18858.

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Books on the topic "Frontier molecular orbital analysis"

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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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Book chapters on the topic "Frontier molecular orbital analysis"

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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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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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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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Garfunkel, E. L., and Xing-hong Feng. "A Molecular Orbital Analysis of Chemisorption Precursor States." In Kinetics of Interface Reactions. Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/978-3-642-72675-0_15.

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Tagami, Uno, and Kazutoshi Takahashi. "Cooperative Study Combining X-ray Crystal Structure Analysis and FMO Calculation: Interaction Analysis of FABP4 Inhibitors." In Recent Advances of the Fragment Molecular Orbital Method. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-15-9235-5_12.

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Chang, Myung Chul. "Structural Analysis of Al2TiO5 at Room Temperature and at 600 °C by DV-Xα Approach (II)". У The DV-Xα Molecular-Orbital Calculation Method. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-11185-8_13.

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Nakano, Shogo, Sohei Ito, and Hiroaki Tokiwa. "Application of Fragment Molecular Orbital Calculations to Functional Analysis of Enzymes." In Recent Advances of the Fragment Molecular Orbital Method. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-15-9235-5_17.

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Takimoto-Kamimura, Midori, and Noriyuki Kurita. "Drug Discovery Screening by Combination of X-ray Crystal Structure Analysis and FMO Calculation." In Recent Advances of the Fragment Molecular Orbital Method. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-15-9235-5_11.

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Takagi, Tatsuya. "New Methodology and Framework Information Science-Assisted Analysis of FMO Results for Drug Design." In Recent Advances of the Fragment Molecular Orbital Method. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-15-9235-5_25.

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Kawai, Jun. "Chemical State Analysis by Soft X-Ray Emission Spectra with Molecular-Orbital Calculations." In Advances in X-Ray Analysis. Springer US, 1991. http://dx.doi.org/10.1007/978-1-4615-3744-1_9.

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Conference papers on the topic "Frontier molecular orbital analysis"

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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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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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chen, yongchuang, jincheng zou, yaguang xu, et al. "CNN-based mode analysis of orbital angular momentum beams in atmospheric turbulence." In First Optics Frontier Conference, edited by Shining Zhu, Tiejun Cui, Xiangang Luo, and Long Zhang. SPIE, 2021. http://dx.doi.org/10.1117/12.2599573.

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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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Ohmura, Shu, Takayuki Oyamada, Tsuyoshi Kato, Hirohiko Kono, and Shiro Koseki. "Molecular Orbital Analysis of High Harmonic Generation." In Proceedings of the 12th Asia Pacific Physics Conference (APPC12). Journal of the Physical Society of Japan, 2014. http://dx.doi.org/10.7566/jpscp.1.013087.

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Barca, Giuseppe M. J., Calum Snowdon, Jorge L. Galvez Vallejo, Fazeleh Kazemian, Alistair P. Rendell, and Mark S. Gordon. "Scaling Correlated Fragment Molecular Orbital Calculations on Summit." In SC22: International Conference for High Performance Computing, Networking, Storage and Analysis. IEEE, 2022. http://dx.doi.org/10.1109/sc41404.2022.00012.

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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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Hirano, Toshiyuki, and Fumitoshi Sato. "Study on analysis approach of canonical molecular orbital calculation in large-scale molecular system." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING ICCMSE 2022. AIP Publishing, 2024. http://dx.doi.org/10.1063/5.0192921.

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Reports on the topic "Frontier molecular orbital analysis"

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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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Friedman, Haya, Julia Vrebalov, and James Giovannoni. Elucidating the ripening signaling pathway in banana for improved fruit quality, shelf-life and food security. United States Department of Agriculture, 2014. http://dx.doi.org/10.32747/2014.7594401.bard.

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Background : Banana being a monocot and having distinct peel and pulp tissues is unique among the fleshy fruits and hence can provide a more comprehensive understanding of fruit ripening. Our previous research which translated ripening discoveries from tomato, led to the identification of six banana fruit-associated MADS-box genes, and we confirmed the positive role of MaMADS1/2 in banana ripening. The overall goal was to further elucidate the banana ripening signaling pathway as mediated by MADS-boxtranscriptional regulators. Specific objectives were: 1) characterize transcriptional profiles

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