Relevant bibliographies by topics / Molecular orbital analysis

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

Academic literature on the topic 'Molecular orbital analysis'

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

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Journal articles on the topic "Molecular orbital analysis"

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Sekino, Hideo, Yasuo Sengoku, Shinichiro Sugiki, and Noriyuki Kurita. "Molecular orbital analysis based on fragment molecular orbital scheme." Chemical Physics Letters 378, no. 5-6 (2003): 589–97. http://dx.doi.org/10.1016/s0009-2614(03)01332-0.

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Ebisawa, Shuichi, Masatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, and Tetsuya Taketsugu. "Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement." Physical Chemistry Chemical Physics 24, no. 6 (2022): 3532–45. http://dx.doi.org/10.1039/d1cp04491e.

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Kawai, Jun. "Chemical State Analysis by Soft X-ray Emission Spectra with Molecular-Orbital Calculations." Advances in X-ray Analysis 34 (1990): 91–103. http://dx.doi.org/10.1154/s0376030800014361.

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This paper deals with soft X-ray spectra of compounds which have one or more spectator hole(s) in the valence orbitals. The aim is to give a simple picture of the complicated chemical effects and to describe implications of the chemical effects to know the chemical state from the complicated spectra of materials. The first example of the system which has a spectator hole in the valence orbital is the intensity modifications of the shake-off satellites (KM-→LM) in chlorine Kα spectra. The second example of the system which has spectator holes in the valence orbitals is the multiplet structure o
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Tanaka, Kiyoaki. "X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework." Acta Crystallographica Section A Foundations and Advances 74, no. 4 (2018): 345–56. http://dx.doi.org/10.1107/s2053273318005478.

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Molecular orbitals were obtained by X-ray molecular orbital analysis (XMO). The initial molecular orbitals (MOs) of the refinement were calculated by the ab initio self-consistent field (SCF) MO method. Well tempered basis functions were selected since they do not produce cusps at the atomic positions on the residual density maps. X-ray structure factors calculated from the MOs were fitted to observed structure factors by the least-squares method, keeping the orthonormal relationship between MOs. However, the MO coefficients correlate severely with each other, since basis functions are compose
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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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Schäffer, Claus E., Christian Anthon, and Jesper Bendix. "Bridging Kohn - Sham DFT and the Angular Overlap Model. Ligand-Field Parameters and Bond Covalencies in Tetrahedral Complexes." Australian Journal of Chemistry 62, no. 10 (2009): 1271. http://dx.doi.org/10.1071/ch09335.

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Kohn–Sham density functional theory (DFT), constrained by the average-of-configuration computations, allows the valence shell of regular tetrahedral chlorido complexes of a complete series of 3d transition metal ions to be orbitally compared. The concept of classificational parentage provides a handle on the discussion of the energetic ordering of all the valence orbitals and illuminates an almost identical ordering for all the systems. Only the participation of the metal 4s orbital in bonding causes a few minor fluctuations. The partially filled ‘3d’ molecular orbitals sit in an energy window
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Pradhan, Manas Ranjan, and E. G. Rajan. "Orbital Structure Analysis in Molecular Electronics." International Journal of Computer Applications 4, no. 8 (2010): 35–43. http://dx.doi.org/10.5120/846-1181.

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Dupuis, Michel, and Meghana Nallapu. "Maximal orbital analysis of molecular wavefunctions." Journal of Computational Chemistry 40, no. 1 (2018): 39–50. http://dx.doi.org/10.1002/jcc.25385.

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Le�o, M. B. C., and A. C. Pav�o. "Molecular orbital analysis of chemical carcinogens." International Journal of Quantum Chemistry 62, no. 3 (1997): 323–28. http://dx.doi.org/10.1002/(sici)1097-461x(1997)62:3<323::aid-qua11>3.0.co;2-a.

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Marcos, Enrique Sánchez, Joaquín Maraver, Manuel F. Ruíz-López, and Juan Bertrán. "Electrostatic interactions as a factor in the determination of the HOMO in the liquid state." Canadian Journal of Chemistry 64, no. 12 (1986): 2353–58. http://dx.doi.org/10.1139/v86-388.

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An ellipsoidal cavity model has been used to study the energy changes in occupied molecular orbitals induced by solute–solvent electrostatic interactions. Some benzene derivatives have been selected as solutes. Calculations have been carried out at the CNDO and abinitio STO-4G levels. Important variations in the molecular orbital sequence, involving a change in the HOMO nature, have been observed. A perturbation analysis is employed to understand the orbital evolution from gas phase to solution.
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Dissertations / Theses on the topic "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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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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Saha, Saumitra. "Spectral and orbital based analyses of interactions in some biomolecules /." Swinburne Research Bank, 2008. http://hdl.handle.net/1959.3/46099.

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Thesis (Ph. D.)--Swinburne University of Technology, Centre for Molecular Simulation - 2008.<br>Dissertation submitted in fulfilment of requirements for the degree Doctor of Philosophy, Centre for Molecular Simulation, Swinburne University of Technology, 2008. Typescript. Includes bibliographical references (p. 188-218).
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Silwal, Indira K. C. "Characterization of Unknown Chemicals Using Gas Chromatography/Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and AB-Initio Calculations." Fogler Library, University of Maine, 2008. http://www.library.umaine.edu/theses/pdf/SilwalIKC2008.pdf.

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Drozdova, Anastasia. "Study of spin-orbit coumed electronics states of Rb2, NaCs and Nak molecules : laser spectroscopy and accurate coupled-channel deperturbation analysis." Thesis, Lyon 1, 2012. http://www.theses.fr/2012LYO10120/document.

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Cette thèse étudie les régions d'irrégularité marquée dans les spectres électroniques des dimères alcalins. Ces perturbations, qui rendent difficile voire impossible l’attribution habituelle et sans ambiguïté des nombres quantiques moléculaires, sont produites par de forts couplages spin-orbite. Des méthodes numériques nous permettent de résoudre l'équation de Schrödinger radiale pour de tels systèmes. Nous avons élaboré des stratégies permettant d’utiliser des formes analytiques pour les courbes d’énergie potentielle moléculaire et pour les fonctions de couplage spin-orbite. Nous prenons en c
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Amaouch, Mohamed. "Applications des approches topologiques ELF et QTAIM dans un contexte quasirelativiste à 2 composantes." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066496/document.

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Cette thèse traite de l'application des approches topologiques de la liaison chimique à des systèmes contenant des éléments lourds sujets aux effets relativistes, notamment ceux dépendant du spin. Elle présente deux volets principaux : (i) l'évaluation des effets du couplage spin-orbite (SO) sur la structure électronique à l'aide d'une analyse combinée des propriétés de la fonction ELF et de l'approche QTAIM en deux composantes et (ii) la rationalisation des distorsions structurales pour des molécules impliquant des éléments lourds et le rôle du couplage SO dans ces distorsions. Nous avons pu
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Lambert, Flavien. "Approche sans orbitale des plasmas denses." Phd thesis, [Gif-sur-Yvette] : [CEA Saclay, Direction des systèmes d'information], 2007. http://catalogue.bnf.fr/ark:/12148/cb41172794t.

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Wang, Wei. "Computational Spectroscopic Analysis of Orbital Hybridization and Crystal Field Interaction for Trivalent Uranium Ion in Crystals of Hexagonal Symmetry." University of Cincinnati / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1258479110.

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Wieduwilt, Erna K. "Quantum mechanics-based methods for the refinement of crystal structures and the analysis of non-covalent interactions." Electronic Thesis or Diss., Université de Lorraine, 2021. http://www.theses.fr/2021LORR0167.

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Dans cette thèse, les orbitales moléculaires extrêmement localisées (ELMOs) ont été utilisées comme briques LEGO électroniques pour accomplir deux objectifs : (i) améliorer la précision des structures cristallines aux rayons X pour des petits et grands systèmes, et (ii) analyser les interactions non-covalentes dans les biomolécules. Les ELMOs sont des orbitales moléculaires strictement localisées sur des petits fragments. Pour cette raison, elles peuvent être calculées sur des petites molécules, stockées dans des bases de données, puis transférées sur des systèmes plus grands pour reconstruire
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Shee, Avijit. "Relativistic coupled cluster theory - in molecular properties and in electronic structure." Thesis, Toulouse 3, 2016. http://www.theses.fr/2016TOU30053/document.

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L'importance des effets relativistes dans la chimie a été reconnu depuis les années 1980. Par exemple, sans la relativité (a) l'or aurait la même couleur que l'argent (b) le mercure ne serait pas liquide à la température ambiante et (c) nos voitures ne démarrent pas avec une batterie de plomb. Pour une description théorique de la structure et la réactivité des éléments lourds, la relativité est un ingrédient essentiel. Le hamiltonien pour les calculs moléculaires relativistes à 4 composantes est construit en remplaçant la partie mono-électronique de l'hamiltonien électronique non-relativiste p
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Books on the topic "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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Eland, John H. D., and Raimund Feifel. Conjugated and aromatic molecules. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198788980.003.0006.

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In the vast majority of conjugated and aromatic molecules, the outermost occupied orbitals are either of π‎ character or non-bonding lone pairs belonging to heteroatoms. These are the orbitals from which double ionisation gives rise to most of the distinct bands that can be discerned in their spectra. Double photoionisation spectra of ethylene, butadiene, pyrrole, furan, thiophene, benzene, hexafluorobenzene, toluene, pyridine, pyrazine, pyrimidine, pyridazine, naphthalene, azulene, quinoline, biphenyl, TDME, iron pentacarbonyl, ferrocene, and TMPPD are presented with analysis where possible.
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Vvedenie v teorii︠u︡ prostogo metoda molekuli︠a︡rnykh orbitaleĭ (LKAO-MO) i strukturnyĭ spektralʹnyĭ analiz. Akademii︠a︡ nauk SSSR, Dagestanskiĭ filial, In-t fiziki, 1987.

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Book chapters on the topic "Molecular orbital analysis"

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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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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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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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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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Fujino, Ikuro, Dmitri G. Fedorov, and Kazuo Kitaura. "Application of the Fragment Molecular Orbital Method to Organic Charge Transport Materials in Xerography: A Feasibility Study and a Charge Mobility Analysis." In Recent Advances of the Fragment Molecular Orbital Method. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-15-9235-5_28.

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Compadre, R. L., C. M. Compadre, M. A. Belmont, and J. K. Sims. "Application of molecular orbital calculations to the QSAR analysis of enzyme-ligand interactions." In Trends in QSAR and Molecular Modelling 92. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_148.

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Scheiner, Steve, and Eric A. Hillenbrand. "Analysis of Proton Translocation Through Hydrogen-Bonded Chains Using Molecular Orbital Methods." In Water and Ions in Biological Systems. Springer US, 1985. http://dx.doi.org/10.1007/978-1-4899-0424-9_55.

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Conference papers on the topic "Molecular orbital analysis"

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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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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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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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Alexeev, Yuri, Ashutosh Mahajan, Sven Leyffer, Graham Fletcher, and Dmitri G. Fedorov. "Heuristic static load-balancing algorithm applied to the fragment molecular orbital method." In 2012 SC - International Conference for High Performance Computing, Networking, Storage and Analysis. IEEE, 2012. http://dx.doi.org/10.1109/sc.2012.62.

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Dincer, S., M. S. Dincer, H. Duzkaya, and S. S. Tezcan. "Analysis of Molecular Orbital Properties of SF6 with Density Functional Theory (DFT)." In 2019 3rd International Symposium on Multidisciplinary Studies and Innovative Technologies (ISMSIT). IEEE, 2019. http://dx.doi.org/10.1109/ismsit.2019.8932772.

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Duzkaya, H., S. S. Tezcan, S. Dincer, and M. S. Dincer. "Molecular Orbital Properties of C4-PFN and C5-PFK with DFT Analysis." In 2021 IEEE Electrical Power and Energy Conference (EPEC). IEEE, 2021. http://dx.doi.org/10.1109/epec52095.2021.9621714.

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Silva, Victor Hugo Malamace da, and Glaucio Braga Ferreira. "Chemical interaction study between xanthate ligand and lead (II) using NBO, EDA and QTAIM analysis." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020159.

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As a useful flotation agent, the xanthate ligand, O-alkyldithiocarbonates, has been used by different countries by its easy and inexpensive synthesis. More recently papers explored many different applications using this ligand within a complex of several metals cation. In order to study the proprieties of the lead (II) complex with such ligand, the object of this work is to provide a better understanding of the Pb-S bond using different theoretical approaches as NBO, EDA and QTAIM analysis and the influence caused by the different alkyl groups of the ligand. By an optimized structure, the NBO
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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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Mayes, Maricris L., Graham D. Fletcher, and Mark S. Gordon. "Abstract: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS." In 2012 SC Companion: High Performance Computing, Networking, Storage and Analysis (SCC). IEEE, 2012. http://dx.doi.org/10.1109/sc.companion.2012.170.

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