Relevant bibliographies by topics / Valence (theoretical chemistry)

Academic literature on the topic 'Valence (theoretical chemistry)'

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Published: 4 June 2021
Last updated: 29 July 2024

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Journal articles on the topic "Valence (theoretical chemistry)"

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McWeeney, Roy. "Theoretical chemistry: Back to the valence bond." Nature 323, no. 6090 (October 1986): 666–67. http://dx.doi.org/10.1038/323666a0.

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Kefalidis, Christos E., Alistair S. P. Frey, S. Mark Roe, F. Geoffrey N. Cloke, and Laurent Maron. "Formation of cyanates in low-valent uranium chemistry: a synergistic experimental/theoretical study." Dalton Trans. 43, no. 29 (2014): 11202–8. http://dx.doi.org/10.1039/c4dt00618f.

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Kolditz, L. "Transition Metal Chemistry — The Valence Shell in d-Block Chemistry." Zeitschrift für Physikalische Chemie 190, Part_2 (January 1995): 309–10. http://dx.doi.org/10.1524/zpch.1995.190.part_2.309a.

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Cao, Zexing, Wei Wu, and Qianer Zhang. "Valence bond theoretical study for chemical reactivity." Science in China Series B: Chemistry 41, no. 6 (December 1998): 660–69. http://dx.doi.org/10.1007/bf02883029.

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Chong, Delano P. "Theoretical study of the electronic spectra of s-triazine vapour." Canadian Journal of Chemistry 87, no. 8 (August 2009): 1148–53. http://dx.doi.org/10.1139/v09-084.

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The ionization and excitation spectra of valence and core electrons of s-triazine in the gas phase are studied with ab initio, density functional, and semi-empirical methods. The results are compared with available experimental data and previous calculations. New estimates are proposed for the ionization energies of both valence and core electrons. The calculated excitation energies are consistent with experiment.
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Himmel, Hans-Jörg. "Valence tautomerism in copper coordination chemistry." Inorganica Chimica Acta 481 (September 2018): 56–68. http://dx.doi.org/10.1016/j.ica.2017.07.069.

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Sleight, Arthur W. "Valency, valence degeneracy, ferroelectricity, and superconductivity." Progress in Solid State Chemistry 37, no. 4 (December 2009): 251–61. http://dx.doi.org/10.1016/j.progsolidstchem.2010.08.001.

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Kosmas, Agnie Mylona. "Theoretical Investigation of Halogen-Oxygen Bonding and Its Implications in Halogen Chemistry and Reactivity." Bioinorganic Chemistry and Applications 2007 (2007): 1–9. http://dx.doi.org/10.1155/2007/46393.

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Trends in the properties of normal valent and multivalent halogen-oxygen bonding are examined for the isomers of the halogen polyoxide families of the types (YXO2) and (YXO3), Y=Cl, Br, I, H,CH3, X=Cl, Br, I. A qualitative model is formulated on the relationship between the X-O bond distance variations, the ionic character of the bonding, and the degree of halogen valence. The relative stability and enthalpy of formation of each species are also suggested to correlate with the ionic nature of the X-O bonding and the electrostatic character of the Y, YO fragments. In the model presented, halogen hypervalence is interpreted to be the result of partialp→dpromotion of lone-pair valence electrons followed by the formation of two, four, or six additional pd hybrid bonds around the halogen atom.
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Huzinaga, Sigeru. "1994 Polanyi Award Lecture Concept of active electrons in chemistry." Canadian Journal of Chemistry 73, no. 5 (May 1, 1995): 619–28. http://dx.doi.org/10.1139/v95-080.

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The notion of division between active and dormant electrons has been well received and widely used in the chemists' way of thinking. The core–valence separation in atoms is the best-known example. This paper describes a theoretical and computational method called the model potential method, which deals only with active electrons in molecular and solid state calculations. The method is capable of reaching computational accuracy of testing the validity of the separation of active and dormant electrons in individual cases. Keywords: separability of electrons, model potential method, valence orbitals, relativistic effects.
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Xu, Zijian, Jiaguang Han, Zhiyuan Zhu, and Wei Zhang. "Valence ofD5hC50Fullerene." Journal of Physical Chemistry A 111, no. 4 (February 2007): 656–65. http://dx.doi.org/10.1021/jp064500b.

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Dissertations / Theses on the topic "Valence (theoretical chemistry)"

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McAdon, Mark Herbert Goddard William A. "New concepts of metallic bonding." Diss., Pasadena, Calif. : California Institute of Technology, 1988. http://resolver.caltech.edu/CaltechTHESIS:10302009-113153689.

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Thesis (Ph. D.)--California Institute of Technology, 1988. UM #88-03,406.
Advisor names found in the Acknowledgments pages of the thesis. Title from home page. Viewed 01/20/2010. Includes bibliographical references.
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Zhao, Xiaodong. "Studies of extended cyanines and related mixed valence compounds." Diss., Georgia Institute of Technology, 1995. http://hdl.handle.net/1853/28001.

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Ying, Fuming. "Application and development of quantum chemical methods. Density functional theory and valence bond theory." Licentiate thesis, KTH, Teoretisk kemi, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-25033.

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This thesis deals with two disjoint subdiciplines of quantum chemistry.  One isthe most used electronic structure method today, density functional theory(DFT), and the other one of the least used electronic structure methods,valence bond theory (VB).  The work on DFT is based on previous developments inthe department in density functional response theory and involves studies ofhyperfine coupling constants which are measured in electron paramagneticresonance experiments.  The method employed is a combination of arestricted-unrestriced approaches which allows for adequate description of spinpolarization without spin contamination, and spin-orbit corrections to accountfor heavy atom effects useing degenerate perturbation theory.  The work anvalence bond theory is a new theoretical approach to higher-order derivatives.The orbital derivatives are complicated by the fact that the wave functions areconstructed from determinants of non-orthogonal orbitals. An approach based onnon-orthogonal second-quantization in biorthogonal basis sets leads tostraightforward derivations without explicit references to overlap matrices.These formulas are relevant for future applications in time-dependent valencebond theory.
QC 20101006
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Risko, Chad Michael. "Theoretical Evaluations of Electron-Transfer Processes in Organic Semiconductors." Diss., Georgia Institute of Technology, 2005. http://hdl.handle.net/1853/7272.

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The field of organic electronics, in which -conjugated, organic molecules and polymers are used as the active components (e.g., semiconductor, light emitter/harvester, etc.), has lead to a number a number of key technological developments that have been founded within fundamental research disciplines. In the Dissertation that follows, the research involves the use of quantum-chemical techniques to elucidate fundamental aspects of both intermolecular and intramolecular electron-transfer processes in organic, -conjugated molecules. The Dissertation begins with an introduction and brief review of organic molecular systems used as electron-transport semiconducting materials in device applications and/or in the fundamental studies of intramolecular mixed-valence processes. This introductory material is then followed by a brief review of the electronic-structure methods (e.g., Hartree-Fock theory and Density Functional Theory) and electron-transfer theory (i.e., semiclassical Marcus theory) employed throughout the investigations. The next three Chapters deal with investigations related to the characterization of non-rigid, -conjugated molecular systems that have amorphous solid-state properties used as the electron-transport layer in organic electronic and optoelectronic devices. Chapters 3 and 4 involve studies of silole- (silacyclopentadiene)-based materials that possess attractive electronic and optical properties in the solid state. Chapter 5 offers a preliminary study of dioxaborine-based molecular structures as electron-transport systems. In Chapters 6 8, the focus of the work shifts to investigations of organic mixed-valence systems. Chapter 6 centers on the examination of tetraanisylarylenediamine systems where the inter-redox site distances are approximately equal throughout the series. Chapter 7 examines the bridge-length dependence of the geometric structure, charge-(de)localization, and electronic coupling for a series of vinylene- and phenylene-vinylene-bridged bis-dianisylamines. In Chapter 8, the role of symmetric vibrations in the delocalization of the excess charge is studied in a dioxaborine radical-anion and a series of radical-cation bridged-bisdimethylamines. Finally, Chapter 9 provides a synopsis of the work and goals for future consideration.
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Haynes, Matthew, and n/a. "Low Energy (e,2e) Studies of Inner Valence Ionization." Griffith University. Centre for Quantum Dynamics, 2002. http://www4.gu.edu.au:8080/adt-root/public/adt-QGU20050902.142912.

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This thesis presents a series of electron impact ionization measurements on the gas phase targets of argon and krypton. The (e,2e) coincidence technique has been employed to measure the triple differential cross section (TDCS) using a new coincidence spectrometer designed to operate in the low energy regime (2 to 5 times the ionization energy) and in the coplanar geometry. The spectrometer is a conventional device utilizing a non-energy selected electron gun and two 1800 hemispherical electron analysers fitted with channel electron multipliers for detection of the outgoing electrons. A series of TDCS measurements were performed on the 3s inner-valence and 3p valence orbitals of argon employing coplanar asymmetric kinematics. Measurements for both orbitals were performed at an incident energy of 113.5 eV, ejected energies of 10, 7.5, 5 and 2 eV and a scattering angle of -15°. The energy of the scattered electron in each case was chosen to satis~' energy conservation and is dependent on the ionization energies of the different orbitals. The experimental cross sections are compared to theoretical TDCS calculations using the distorted wave Born approximation (DWBA) and variations of the DWBA in an attempt to investigate the role that post collisional interaction (PCI), polarization and electron exchange play in describing the TDCS in the low energy regime. To further extend this analysis, a series of TDCS measurements were performed on the 3s and 4s. orbitals of argon and krypton, respectively, employing coplanar symmetric kinematics. Measurements were performed for the 3s orbital at outgoing energies of 50, 20, 10 and 4eV and for the 4s orbital at outgoing energies of 85, 50, 20 and 10 eV. The kinematics were chosen to coincide with several of the (e,2e) measurements made in the same geometry on the 3p orbital of argon by Rouvellou et al (1998). The experimental results were again compared to a DWBA calculation and similar variations to those employed for the asymmetric measurements.
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Stoltzfus, Matthew W. "Structure-property relationships in solid state materials a computational approach emphasizing chemical bonding /." Columbus, Ohio : Ohio State University, 2007. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1190087366.

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Feierberg, Isabella. "Computational Studies of Enzymatic Enolization Reactions and Inhibitor Binding to a Malarial Protease." Doctoral thesis, Uppsala universitet, Institutionen för cell- och molekylärbiologi, 2003. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3335.

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Enolate formation by proton abstraction from an sp3-hybridized carbon atom situated next to a carbonyl or carboxylate group is an abundant process in nature. Since the corresponding nonenzymatic process in water is slow and unfavorable due to high intrinsic free energy barriers and high substrate pKa s, enzymes catalyzing such reaction steps must overcome both kinetic and thermodynamic obstacles. Computer simulations were used to study enolate formation catalyzed by glyoxalase I (GlxI) and 3-oxo-Δ5-steroid isomerase (KSI). The results, which reproduce experimental kinetic data, indicate that for both enzymes the free energy barrier reduction originates mainly from the balancing of substrate and catalytic base pKas. This was found to be accomplished primarily by electrostatic interactions. The results also suggest that the remaining barrier reduction can be explained by the lower reorganization energy in the preorganized enzyme compared to the solution reaction. Moreover, it seems that quantum effects, arising from zero-point vibrations and proton tunnelling, do not contribute significantly to the barrier reduction in GlxI. For KSI, the formation of a low-barrier hydrogen bond between the enzyme and the enolate, which is suggested to stabilize the enolate, was investigated and found unlikely. The low pKa of the catalytic base in the nonpolar active site of KSI may possibly be explained by the presence of a water molecule not detected by experiments. The hemoglobin-degrading aspartic proteases plasmepsinI and plasmepsin II from Plasmodium falciparum have emerged as putative drug targets against malaria. A series of C2- symmetric compounds with a 1,2-dihydroxyethylene scaffold were investigated for plasmepsin affinity, using computer simulations and enzyme inhibition assays. The calculations correctly predicted the stereochemical preferences of the scaffold and the effect of chemical modifications. Calculated absolute binding free energies reproduced experimental data well. As these inhibitors have down to subnanomolar inhibition constants of the plasmepsins and no measurable affinity to human cathepsin D, they constitute promising lead compounds for further drug development.
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Bjelic, Sinisa. "Molecular Simulation of Enzyme Catalysis and Inhibition." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7468.

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Kazemi, Masoud. "Calculations of Reaction Mechanisms and Entropic Effects in Enzyme Catalysis." Doctoral thesis, Uppsala universitet, Beräkningsbiologi och bioinformatik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-316497.

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Ground state destabilization is a hypothesis to explain enzyme catalysis. The most popular interpretation of it is the entropic effect, which states that enzymes accelerate biochemical reactions by bringing the reactants to a favorable position and orientation and the entropy cost of this is compensated by enthalpy of binding. Once the enzyme-substrate complex is formed, the reaction could proceed with negligible entropy cost. Deamination of cytidine catalyzed by E.coli cytidine deaminase appears to agree with this hypothesis. In this reaction, the chemical transformation occurs with a negligible entropy cost and the initial binding occurs with a large entropy penalty that is comparable to the entropic cost of the uncatalyzed reaction. Our calculations revealed that this reaction occurs with different mechanisms in the cytidine deaminase and water. The uncatalyzed reaction involves a concerted mechanism and the entropy cost of this reaction appears to be dominated by the reacting fragments and first solvation shell. The catalyzed reaction occurs via a stepwise mechanism in which a hydroxide ion acts as the nucleophile. In the active site, the entropy cost of hydroxide ion formation is eliminated due to pre-organization of the active site. Hence, the entropic effect in this reaction is due to a pre-organized active site rather than ground state destabilization. In the second part of this thesis, we investigated peptide bond formation and peptidyl-tRNA hydrolysis at the peptidyl transferase center of the ribosome. Peptidyl-tRNA hydrolysis occurs by nucleophilic attack of a water molecule on the ester carbon of peptidyl-tRNA. Our calculations showed that this reaction proceeds via a base catalyzed mechanism where the A76 O2’ is the general base and activates the nucleophilic water. Peptide bond formation occurs by nucleophilic attack of the α-amino group of aminoacyl-tRNA on the ester carbon of peptidyl-tRNA. For this reaction we investigated two mechanisms: i) the previously proposed proton shuttle mechanism which involves a zwitterionic tetrahedral intermediate, and ii) a general base mechanism that proceeds via a negatively charged tetrahedral intermediate. Although both mechanisms resulted in reasonable activation energies, only the proton shuttle mechanism found to be consistent with the pH dependence of peptide bond formation.
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Varet, Adrien. "Programmation par contraintes et chimie théorique : utilisation du formalisme CSP pour résoudre des problématiques liées aux benzénoïdes." Electronic Thesis or Diss., Aix-Marseille, 2022. http://www.theses.fr/2022AIXM0508.

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La programmation par contraintes (PPC) est une branche de l’intelligence artificielle apparue dans les années 70. Elle s’attache à résoudre des problèmes fortement combinatoires (a minima NP-complets). La PPC repose sur différents formalismes. Dans le cadre de cette thèse, nous nous focalisons sur celui des problèmes de satisfaction de contraintes (CSP) qui consiste à représenter le problème par un ensemble de variables, chacune possédant un ensemble de valeurs qu’elle peut prendre (appelé domaine). Ces variables vont être liées entre elles par des contraintes. L’objectif ici est de trouver une affectation de toutes la variables qui vont respecter toutes les contraintes.Les hydrocarbures aromatiques polycycliques (HAP) sont des molécules uniquement constituées de carbones et d’hydrogènes dont les atomes de carbones forment des cycles fusionnés de différentes tailles. Ces molécules possèdent des propriétés peu communes (stabilité énergétique, structure moléculaire, ...) et sont étudiées dans de nombreux domaines (astrochimie, science des matériaux, ...). Les benzénoïdes sont une sous-famille des HAP et ne sont constitués que de cycles de 6 carbones (donc d'hexagones). Dans ce travail, nous nous sommes intéréssés à deux problématiques liées aux benzénoïdes : la génération exhaustive de toutes les structures de benzénoïdes satisfaisant un ensemble donné de propriétés d’une part, et la détermination de leur aromaticité d’autre part. L’aromaticité est une notion induite par la délocalisation des électrons des PAH. Cette thèse présente entre autre des moyens de résoudre ces problématiques à l'aide de la PPC
Constraint programming (CP) is a branch of artificial intelligence that appeared in the 1970s. It focuses on solving highly combinatorial problems (at least NP-complete). PPC is based on different formalisms. In the context of this thesis, we focus on that of constraint satisfaction problems (CSP) which consists in representing the problem by a set of variables, each having a set of values ​​that it can take (called domain). These variables will be linked together by constraints. The objective here is to find an assignment of all the variables that will respect all the constraints.Polycyclic aromatic hydrocarbons (PAHs) are molecules made up solely of carbons and hydrogens whose carbon atoms form fused rings of different sizes. These molecules have unusual properties (energy stability, molecular structure, etc.) and are studied in many fields (astrochemistry, materials science, etc.). Benzenoids are a subfamily of PAHs and are only made up of 6-carbon rings (hence hexagons).In this work, we are interested in two issues related to benzenoids: the exhaustive generation of all benzenoid structures satisfying a given set of properties on the one hand, and the determination of their aromaticity on the other hand. Aromaticity is a notion induced by the delocalization of PAH electrons. This thesis presents, among other things, ways to solve these problems using PPC
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Books on the topic "Valence (theoretical chemistry)"

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Hobza, Pavel. Non-covalent interactions. Cambridge: Royal Society of Chemistry, 2009.

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R, Langhoff Stephen, Taylor Peter R, and United States. National Aeronautics and Space Administration., eds. Core-core and core-valence correlation. [Washington, DC: National Aeronautics and Space Administration, 1988.

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R, Langhoff Stephen, Taylor Peter R, and United States. National Aeronautics and Space Administration., eds. Core-core and core-valence correlation. [Washington, DC: National Aeronautics and Space Administration, 1988.

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Novitski, Mary Eunice. Auguste Laurent and the prehistory of valence. Chur, Switzerland: Harwood Academic, 1992.

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Robert A. Welch Foundation Conference on Chemical Research (32nd 1988 Houston, Tex.). Vale ncy: The Robert a. Welsch Foundation Conference on Chemical Research : October 31-November 2, 1988, the Westin Oaks Hotel, Houston, Texas. Houston, TX: Robert A. Welch Foundation, 1988.

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Turovsʹkyĭ, A. A. Non-valency interaction in organic peroxides homolysis reactions. Hauppauge, N.Y: Nova Science Publishers, 2011.

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Hanekamp, Gerd. Protochemie: Vom Stoff zur Valenz. Würzburg: Königshausen & Neumann, 1997.

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NATO Advanced Workshop on Mixed Valency Compounds: Applications in Chemistry, Physics, and Biology (1990 Hagia Pelagia, Greece). Mixed valency systems: Applications in chemistry, physics, and biology. Dordrecht: Kluwer Academic Publishers, 1991.

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C, Gupta L., and Malik S. K, eds. Theoretical and experimental aspects of valence fluctuations and heavy fermions. New York: Plenum Press, 1987.

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Epiotis, N. D. Deciphering the chemical code: Bonding across the periodic table. New York: VCH, 1996.

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Book chapters on the topic "Valence (theoretical chemistry)"

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Rao, C. N. R. "Mixed Valence in Chemistry." In Theoretical and Experimental Aspects of Valence Fluctuations and Heavy Fermions, 235–42. Boston, MA: Springer US, 1987. http://dx.doi.org/10.1007/978-1-4613-0947-5_27.

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Karadakov, Peter B., and David L. Cooper. "Modern valence-bond description of aromatic annulene ions." In Highlights in Theoretical Chemistry, 123–30. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-662-47051-0_11.

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Wu, Wei, Huaiyu Zhang, Benoît Braïda, Sason Shaik, and Philippe C. Hiberty. "The V state of ethylene: valence bond theory takes up the challenge." In Highlights in Theoretical Chemistry, 101–13. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-662-47051-0_9.

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Bonnelle, C. "Core and Valence Electron Distributions in Heavy Elements by X-Ray and Electron Spectroscopy." In Theoretical Chemistry and Physics of Heavy and Superheavy Elements, 115–70. Dordrecht: Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-017-0105-1_4.

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Blondin, G., and J. J. Girerd. "Magnetic and Optical Phenomena in Biological Iron-Sulfur Mixed Valence Complexes and Their Chemical Models. A Theoretical Approach." In Mixed Valency Systems: Applications in Chemistry, Physics and Biology, 119–35. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3606-8_8.

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Kefalidis, Christos E., Ludovic Castro, Ahmed Yahia, Lionel Perrin, and Laurent Maron. "Theoretical Treatment of the Redox Chemistry of Low Valent Lanthanide and Actinide Complexes." In Computational Methods in Lanthanide and Actinide Chemistry, 343–73. Chichester, UK: John Wiley & Sons Ltd, 2015. http://dx.doi.org/10.1002/9781118688304.ch13.

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McDouall, Joseph J. W. "The Biorthogonal Valence Bond Method." In Theoretical and Computational Chemistry, 227–59. Elsevier, 2002. http://dx.doi.org/10.1016/s1380-7323(02)80009-7.

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Schmalz, T. G. "A valence bond view of fullerenes." In Theoretical and Computational Chemistry, 535–64. Elsevier, 2002. http://dx.doi.org/10.1016/s1380-7323(02)80018-8.

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Ramasesha, S., and Z. G. Soos. "Valence Bond Theory of Quantum Cell Models." In Theoretical and Computational Chemistry, 635–97. Elsevier, 2002. http://dx.doi.org/10.1016/s1380-7323(02)80021-8.

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Klein, D. J. "Advances in many-body valence-bond theory." In Theoretical and Computational Chemistry, 403–21. Elsevier, 1999. http://dx.doi.org/10.1016/s1380-7323(99)80016-8.

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Conference papers on the topic "Valence (theoretical chemistry)"

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Saji, Genn. "Radiation-Induced Electrolytic Corrosion of LWRS: (Part 1) — Basic Mechanism and Implications in Degradation Phenomena." In 2016 24th International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/icone24-60894.

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The author recently found that there should exist a “radiation-induced electrolytic (RIE)” mechanism in the reactor water inducing severe interaction between structural materials and their environments in aged LWRs. This mechanism was identified while trying to theoretically reconstruct the potential differences observed in two in-pile test loops; NRI-Rez in Czech Republic and INCA Loop in Sweden. These results are indicating that the in-core potential is approximately 0.1/0.4volt higher, in BWR(NWC)/PWR water chemistry respectively, when compared to the out-core regions. Through modeling studies, it was found that the concentrations of (DH)/(DO) for PWR/BWR(NWC) are higher/lower respectively, in the in-core region compared with the out-of-core region. These solute species in high concentrations should spontaneously decompose at the out-of-core region, enabling control of their water chemistry. This mode of corrosion cell has been dismissed in the nuclear community considering that the transport of ions with flow is insignificant due to high purity of reactor water. Part 1 of this paper focuses on how the RIE phenomena are prompted although the reactor water is kept in high purity. The stable molecular species in the reactor water flow transport the valence electrons. They are released at the cathodic in-core region and are recovered at the anodic out-of-core region. Thus estimated potential differences have been benchmarked with the published in-pile test results for both PWR- and BWR water chemistry environments as explained in Part 2 of this series (1).
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