Relevant bibliographies by topics / Natural bond Orbitals (NBO)

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Academic literature on the topic 'Natural bond Orbitals (NBO)'

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

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Journal articles on the topic "Natural bond Orbitals (NBO)"

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Li, Xiao-Hong, Rui-Zhou Zhang, and Xian-Zhou Zhang. "Theoretical investigation of some N-nitrosodiphenylamine biological molecules — A natural bond orbital (NBO) study." Canadian Journal of Chemistry 89, no. 10 (2011): 1230–35. http://dx.doi.org/10.1139/v11-084.

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Theoretical study of several N-nitrosodiphenylamine biological molecules has been performed using quantum computational ab initio RHF and density functional B3LYP and B3PW91 methods with 6–311G++(d,p) basis set. Geometries obtained from density functional theory (DFT) calculations were used to perform Natural bond orbital (NBO) analysis. The p characters of two nitrogen natural hybrid orbitals (NHOs) σN3−N2 increase with increasing σp values of the substituents on the benzene, which results in a lengthening of the N3–N2 bond. The p characters of oxygen NHO σO1−N2 and nitrogen NHO σO1−N2 bond o
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Monajjemi, Majid, Halleh H. Haeri, and Malihe T. Azad. "Theoritical ab initio study of Internal Rotation Barriers, Structures Stabilities and Population of Formamide." Journal of Chemical Research 2002, no. 8 (2002): 403–6. http://dx.doi.org/10.3184/030823402103172473.

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The internal rotational barriers for formamide are calculated in gas and solution phases (acetonitrile) at the HF/6-31G* (16.64 and 16.18 kcal/mol, respectively) and MP2/6-31G* (16.86 and 16.71 kcal/ mol, respectively) level of theory. Calculated parameters are compared with experimental data and there is a good agreement between them. Orbital populations are obtained by MPA (mulliken population analysis) and NPA (natural population analysis) methods and bond energies are calculated by the NBO method (natural bond orbitals). The distribution of atomic charges are also given. These calculation
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Joshi, Bhawani Datt, Poonam Tandon, and Sudha Jain. "Differential Scanning Calorimetry, NBO and Hyperpolarizability Analysis of Yohimbine Hydrochloride." Himalayan Physics 3 (December 26, 2012): 44–49. http://dx.doi.org/10.3126/hj.v3i0.7276.

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Yohimbine (C21H27N2O3) is one of the most important indole alkaloid. Differential scanning calorimetry, natural bond orbital (NBO) analysis and dipole moment with hyperpolarizability have been performed for molecular characterization. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. The results show that charge in electron density (ED) in the ?* and ?* anti bonding orbitals and E(2) energies confirms the occurrence of intra molecular charge transfer (ICT) within the molecule.The Himalayan PhysicsVol. 3, No. 32012
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Kazeminejad, Zahra, Abolfazl Shiroudi, Khalil Pourshamsian, Farhad Hatamjafari, and Ahmad Oliaey. "Understanding the isomerization kinetics in the gas phase of a triazole-3-thione derivative: A theoretical approach." Journal of the Serbian Chemical Society 84, no. 9 (2019): 975–89. http://dx.doi.org/10.2298/jsc181208013k.

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The isomerization reactions of the 4-amino-5-methyl-2,4-dihydro- -3H-1,2,4-triazole-3-thione were studied using the B3LYP and M06-2x, as well as the CBS-QB3 theoretical methods. The measured energy profiles were complemented with kinetic rate constants using the transition state theory (TST). Based on the isomers geometries optimized using the CBS-QB3 method, a natural bond orbital (NBO) analysis shows that the stabilization energies of non-bonding lone-pair orbitals [LP(e)S7] to the ?*N2?C3 antibonding orbital increase from isomers 1 to 2. Moreover, the LP(e)S7 ? ?*N2?C3 delocalizations could
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Safonova, Liubov P., Michail G. Kiselev, and Irina V. Fedorova. "Complexes of sulfuric acid with N,N-dimethylformamide: An ab initio investigation." Pure and Applied Chemistry 85, no. 1 (2012): 225–36. http://dx.doi.org/10.1351/pac-con-12-01-04.

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The (H2SO4)2, H2SO4-DMF, and (H2SO4)2-DMF complexes have been investigated, using the B3LYP functional with cc-pVQZ basis set. The characteristics of structure and energetics for binary complexes of sulfuric acid with dimethylformamide (DMF) have been obtained for the first time. The H-bond formation both between molecules of sulfuric acid as well as sulfuric acid-DMF were studied, on the basis of Weinhold’s natural bond orbital (NBO) analysis. It was shown that the H-bond formation between sulfuric acid and DMF molecules is stronger than ones for the acids dimer. The value of charge transfer
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Gourlaouen, Christophe, and Jean-Philip Piquemal. "On the Quantum Chemical Nature of Lead(II) “Lone Pair”." Molecules 27, no. 1 (2021): 27. http://dx.doi.org/10.3390/molecules27010027.

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We study the quantum chemical nature of the Lead(II) valence basins, sometimes called the lead “lone pair”. Using various chemical interpretation tools, such as molecular orbital analysis, natural bond orbitals (NBO), natural population analysis (NPA) and electron localization function (ELF) topological analysis, we study a variety of Lead(II) complexes. A careful analysis of the results shows that the optimal structures of the lead complexes are only governed by the 6s and 6p subshells, whereas no involvement of the 5d orbitals is found. Similarly, we do not find any significant contribution
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Aracena, Andrés, and Moisés Domínguez. "Computational Quantification of the Zwitterionic/Quinoid Ratio of Phenolate Dyes for Their Solvatochromic Prediction." Molecules 27, no. 24 (2022): 9023. http://dx.doi.org/10.3390/molecules27249023.

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Solvatochromic dyes are utilized in various chemical and biological media as chemical sensors. Unfortunately, there is no simple way to predict the type of solvatochromism based on the structure of the dye alone, which restricts their design and synthesis. The most important family of solvatochromic sensors, pyridinium phenolate dyes, has the strongest solvatochromism. Using a natural population analysis (NPA) of the natural bond orbitals (NBO) of the phenolate group in the frontier molecular orbitals, it is possible to calculate the relative polarity of the ground state and excited state and,
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Matin, Mohammad A., Mohammad Alauddin, Tapas Debnath, M. Saiful Islam, and Mohammed A. Aziz. "DFT and TD-DFT Study of [Tris(dithiolato)M]3- Complexes[M= Cr, Mn and Fe]: Electronic Structures, Properties and Analyses." Dhaka University Journal of Science 67, no. 1 (2019): 63–68. http://dx.doi.org/10.3329/dujs.v67i1.54576.

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Using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods, transition metal complexes of benzene-1, 2-dithiolate (L2-) ligand from Cr to Fe have been studied theoretically. The ground state geometries, binding energies, UV-Visible spectra (UV-Vis), frontier molecular orbitals (FMOs) analysis, charge analysis and natural bond orbital (NBO) have been calculated. The structural parameters are in good accord with the experimental data. The metal-ligand binding energies are one (1) order of magnitude higher than the physisorption energy of a benzene-1, 2-dt
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Danaie, Elmira, Shiva Masoudi, and Nasrin Masnabadi. "A Computational Study of the Conformational Behavior of 2,5-Dimethyl- 1,4-dithiane-2,5-diol and Analogous S and Se: DFT and NBO Study." Letters in Organic Chemistry 17, no. 10 (2020): 749–59. http://dx.doi.org/10.2174/1570178617666200129144750.

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Conformational behaviors of 2,5-dimethyl-1,4-dithiane-2,5-diol (compound 1), 2,5- dimethyl-1,4-dithiane-2,5-dithiol (compound 2) and 2,5-dimethyl-1,4-dithiane-2,5-diselenol (compound 3) were investigated by the B3LYP/6-311+G **, the M06-2X/aug-ccpvdz levels of theory and natural bond orbital NBO analysis. The structures and the structural parameters of the mentioned molecules were optimized by the B3LYP and the M06-2X methods. We assessed the roles and contributions of the effective factors in the conformational properties of the mentioned compounds by means of the B3LYP and M06-2X levels of t
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Tetteh, Samuel. "Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study." Bioinorganic Chemistry and Applications 2018 (2018): 1–8. http://dx.doi.org/10.1155/2018/3157969.

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The interaction between nickel (Ni2+), copper (Cu2+), and zinc (Zn2+) ions and 1-methylimidazole has been studied by exploring the geometries of eleven crystal structures in the Cambridge Structural Database (CSD). The coordination behavior of the respective ions was further investigated by means of density functional theory (DFT) methods. The gas-phase complexes were fully optimized using B3LYP/GENECP functionals with 6-31G∗ and LANL2DZ basis sets. The Ni2+ and Cu2+ complexes show distorted tetrahedral geometries around the central ions, with Zn2+ being a perfect tetrahedron. Natural bond orb
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Dissertations / Theses on the topic "Natural bond Orbitals (NBO)"

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Santana, Rafael Germano [UNIFESP]. "Análise conformacional e das interações eletrônicas de algumas 2-acetamido-3-metil-3-nitrososulfanil-N-arilbutanamidas: S-nitrosotióis com potencial atividade biológica." Universidade Federal de São Paulo (UNIFESP), 2012. http://repositorio.unifesp.br/handle/11600/8899.

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Made available in DSpace on 2015-07-22T20:49:20Z (GMT). No. of bitstreams: 0 Previous issue date: 2012-02-29. Added 1 bitstream(s) on 2015-08-11T03:26:18Z : No. of bitstreams: 1 Publico-13280.pdf: 1828173 bytes, checksum: df8fb9928c37e920c5f9a2281ba9c092 (MD5)<br>O presente trabalho trata do estudo conformacional de S-nitrosotióis com potencial atividade biológica, 2–acetamido-3-metil-3-nitrosossulfanil-N-arilbutanamidas, e de seus tióis precursores, 2–acetamido-3-mercapto-3-metil-N-arilbutanamidas. As conformações de menor energia dos S-nitrosotióis e tióis em estudo são estabilizadas por
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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 &gt; W4-NHSi &gt; W4-NHGe &gt; W4-NHSn &gt; 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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Viana, Marco Antonio de Abreu. "Ligações de hidrogênio usuais e não usuais: um estudo comparativo das propriedades moleculares e topológicas da densidade eletrônica em HCCH --- HX e HCN --- HX com X = F, CI, CN e CCH." Universidade Federal da Paraí­ba, 2013. http://tede.biblioteca.ufpb.br:8080/handle/tede/7117.

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Made available in DSpace on 2015-05-14T13:21:30Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 4538639 bytes, checksum: 981ce0eef0681003af97d1a8046c66ee (MD5) Previous issue date: 2013-08-06<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES<br>The aim of this work was to study two kinds of intermolecular hydrogen bonding, the non-usual that is represented by the interaction between acetylene and the HX species (C2H2 --- HX) and the usual that is represented by the interaction between hydrogen cyanide and HX species, with X = F, Cl, CN, and HCCH. This interaction promot
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Dajnowicz, Steven. "Electronic Modulation in Pyridoxal-5’-Phosphate-Dependent Enzymes." University of Toledo / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=toledo1542039760697676.

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Hsu, Wen-Yi, and 許文一. "Applications of Natural Bond Orbital (NBO) Analysis: Transition-metal hexacarbonyl and mono-substituted pentacarbonyl complexes." Thesis, 2007. http://ndltd.ncl.edu.tw/handle/97658299658745029363.

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博士<br>國立成功大學<br>化學系碩博士班<br>96<br>This article includes four units and the first unit contains Ab Initio Molecular Orbital (MO) theory. Here it introduces the Hamiltonian and wavefunctions of the Schrödinger equation, and molecular orbitals obtained from the Schrödinger equation. The related software introduction is Gaussian package in chief. The second unit covers Natural Bond Orbital (NBO) analysis. It could acquire quantized Lewis structures on the basis of the density matrix obtained from MO theory. According to second-order perturbation theory, the donor-acceptor interaction between bondin
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Books on the topic "Natural bond Orbitals (NBO)"

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Weinhold, Frank, and Clark R. Landis. Discovering Chemistry with Natural Bond Orbitals. John Wiley & Sons, Inc., 2012. http://dx.doi.org/10.1002/9781118229101.

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Weinhold, Frank. Discovering chemistry with natural bond orbitals. Wiley, 2012.

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1956-, Landis Clark R., ed. Discovering chemistry with natural bond orbitals. Wiley, 2012.

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Weinhold, Frank. Discovering Chemistry with Natural Bond Orbitals. Wiley & Sons, Incorporated, John, 2012.

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Weinhold, Frank. Discovering Chemistry with Natural Bond Orbitals. Wiley & Sons, Limited, John, 2012.

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Weinhold, Frank. Discovering Chemistry with Natural Bond Orbitals. Wiley & Sons, Incorporated, John, 2012.

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Weinhold, Frank. Discovering Chemistry with Natural Bond Orbitals. Wiley & Sons, Incorporated, John, 2012.

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Weinhold, Frank. Discovering Chemistry with Natural Bond Orbitals. Wiley & Sons, Incorporated, John, 2012.

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Book chapters on the topic "Natural bond Orbitals (NBO)"

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Jameh-Bozorghi, Saeed, Davood Nori-Shargh, Romina Shakibazadeh, and Farzad Deyhimi. "DFT Study and NBO (Natural Bond Orbital) Analysis of the Mutual Interconversion of Cumulene Compounds." In Advances in Computational Methods in Sciences and Engineering 2005 (2 vols). CRC Press, 2022. http://dx.doi.org/10.1201/9780429077166-61.

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Nori-Shargh, Davood, Fahimeh Roohi, Farzad Deyhimi, and Reza Naeem-Abyaneh. "Natural Bond Orbital (NBO) Analysis of the Metallotropic Shifts in Cyclopentadienyl(trimethyl)silane, -germane and -stannane." In Advances in Computational Methods in Sciences and Engineering 2005 (2 vols). CRC Press, 2022. http://dx.doi.org/10.1201/9780429077166-104.

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Landis, Clark R., and Frank Weinhold. "Natural Bond Orbitals and Lewis-Like Structures of Copper Blue Proteins." In Modeling of Molecular Properties. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527636402.ch6.

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Antony Muthu Prabhu, A. "Spectral and Theoretical Studies of Benzimidazole and 2-Phenyl Substituted Benzimidazoles." In Benzimidazole. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.101966.

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This chapter discusses about the spectral and theoretical aspects of selected benzimidazole and 2-phenyl substituted benzimidazole molecules. The synthesis of these benzimidazoles was reported in many methods by the reaction between o-phenylenediamine with formic acid, aromatic aldehydes and N-benzylbezene-1,2-diamine in presence of oxidant tert-butyl hydroperoxide (TBHP). The spectral analysis of these molecules mainly such as UV-visible, fluorescence in solvents will be included in this chapter and discussed about the absorption, fluorescence maximum, conjugation, transition. Further the opt
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Khanmohammadi, Azadeh. "Investigation of Non-Covalent Interactions of Copper (II) Complexes with Small Biomolecules." In Copper - From the Mineral to the Final Application [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.106216.

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In this chapter, the influence of non-covalent interactions on the complexes formed by the various biomolecules (mesalazine, para-aminosalicylic acid, acetaminophen, psoralen, and methyl salicylate) with the Cu2+ cation is investigated using the density functional theory (DFT) method. Since the interactions involving aromatic rings are crucial binding forces in chemical systems, this is exciting research trying to understand and control the effect of non-covalent interactions responsible for complicated functions in nature. Herein, the calculations are performed in the gas phase and water solv
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Glendening, Eric D., Clark R. Landis, and Frank Weinhold. "6 Natural bond orbital theory: Discovering chemistry with NBO7." In Complementary Bonding Analysis. De Gruyter, 2021. http://dx.doi.org/10.1515/9783110660074-006.

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"Appendix A: What's under the Hood?" In Discovering Chemistry with Natural Bond Orbitals. John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781118229101.app1.

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"Appendix B: Orbital Graphics: The NBOView Orbital Plotter." In Discovering Chemistry with Natural Bond Orbitals. John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781118229101.app2.

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"Appendix C: Digging at the Details." In Discovering Chemistry with Natural Bond Orbitals. John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781118229101.app3.

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"Appendix D: What if Something goes Wrong?" In Discovering Chemistry with Natural Bond Orbitals. John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781118229101.app4.

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Conference papers on the topic "Natural bond Orbitals (NBO)"

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Ridha, Salah M. A., Zahraa Talib Ghaleb, Abdulhakim Shaker Mohammed, and Abdulhadi Mirdan Ghaleb. "Natural bond orbital (NBO) analysis of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea molecule based on DFT calculations." In 6TH INTERNATIONAL CONFERENCE FOR PHYSICS AND ADVANCE COMPUTATION SCIENCES: ICPAS2024. AIP Publishing, 2025. https://doi.org/10.1063/5.0265799.

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