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Physical Chemistry, Chemical Physics - PCCP, 2016
Substituent effects in organic chemistry are generally described in terms of experimentally derived Hammett parameters whereas a convenient theoretical tool to study these effects in π-conjugated molecular systems is molecular electrostatic potential ...
Geetha S. Remya, C. Suresh
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Substituent effects in organic chemistry are generally described in terms of experimentally derived Hammett parameters whereas a convenient theoretical tool to study these effects in π-conjugated molecular systems is molecular electrostatic potential ...
Geetha S. Remya, C. Suresh
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Graph-Theoretical Matrices in Chemistry
, 2015Graph-Theoretical Matrices in Chemistry presents a systematic survey of graph-theoretical matrices and highlights their potential uses. This comprehensive volume is an updated, extended version of a former bestseller featuring a series of mathematical chemistry monographs. In this edition, nearly 200 graph-theoretical matrices are included. This second
D. Janežič +3 more
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Surface Chemistry of Semiconducting Quantum Dots: Theoretical Perspectives.
Accounts of Chemical Research, 2016Colloidal quantum dots (QDs) are near-ideal nanomaterials for energy conversion and lighting technologies. However, their photophysics exhibits supreme sensitivity to surface passivation and defects, of which control is problematic.
S. Kilina, Patrick K. Tamukong, D. Kilin
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, 2017
Among various two-dimensional compounds, transition metal dichalcogenides (TMDs or MX2) are a group of materials attracting growing research interest for potential applications as battery electrodes. Here we systematically investigate the electrochemical
Shaoxun Fan +9 more
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Among various two-dimensional compounds, transition metal dichalcogenides (TMDs or MX2) are a group of materials attracting growing research interest for potential applications as battery electrodes. Here we systematically investigate the electrochemical
Shaoxun Fan +9 more
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Theoretical Organometallic Chemistry
Science, 1981Organometallic chemists have synthesized a remarkable variety of new structural types. In these structures ligands, which are organic or inorganic molecules of variable independent stability, bind to one or more transition metal atoms. An approach to an understanding of the electronic structure, geometrical preferences, and reactivity of ...
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Theoretical Organometallic Chemistry
ChemInform, 2004AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
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, 2021
Algebraic polynomials play an important role in theoretical chemistry because these can reflect the properties of the chemical compound. M-polynomial is also an algebraic polynomial that is used to find the expressions of several degree dependent ...
F. Afzal +3 more
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Algebraic polynomials play an important role in theoretical chemistry because these can reflect the properties of the chemical compound. M-polynomial is also an algebraic polynomial that is used to find the expressions of several degree dependent ...
F. Afzal +3 more
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A Framework for Theoretical Chemistry [PDF]
, 1981 For decades, the presuppositions of pioneer quantum mechanics have served as paradigms for theoretical chemistry. Numerical quantum chemistry has become the natural way of looking at problems for most theoretical chemists. As stressed by Ludwik Fleck (1935) and Thomas S.
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Theoretical chemistry of gold. II
Inorganica Chimica Acta, 2005Gold is an element whose unique properties are strongly influenced by relativistic effects. A large body of appropriate calculations now exists and its main conclusions are summarized in this critical review. The present paper completes the recent reviews by Pyykkö (2004, 2005) (529 references).
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A theoretical framework for oxygen redox chemistry for sustainable batteries
Nature Sustainability, 2022Byunghoon Kim +7 more
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