Relevant bibliographies by topics / Theoretical quantum chemistry

Academic literature on the topic 'Theoretical quantum chemistry'

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Published: 10 December 2022
Last updated: 28 January 2023

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Journal articles on the topic "Theoretical quantum chemistry"

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Chechetkina, Irina Igorevna. "Interpretation in theoretical chemistry (on the example of quantum chemistry and classical theory of structure." Философская мысль, no. 12 (December 2021): 43–53. http://dx.doi.org/10.25136/2409-8728.2021.12.36840.

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The subject of this research is the method of interpretation in theoretical chemistry as a combination of cognitive procedures and approaches on the example of interaction of the classical theory of structure and quantum chemistry within the framework of their history and logic of development. It is demonstrated that the process of interpretation encompasses several historical stages of the development of quantum chemistry, marking the transition from meaningful symbolic concepts of the theory of structure towards formal-logical quantum-chemical terms, and the reverse interaction of these theories – the implementation of the latter into the theory of structure. The interpretational method in quantum chemistry contributes to the construction of more complex mathematical schemes underlying the natural scientific content. Such schemes include various approximations and assumptions, as well as the elements of arbitrariness in selection of the mathematical schemes by the theoretician, which reduces the accuracy of explanations and predictions of quantum chemistry. The object of this research is the methodology of theoretical chemistry, in terms of which takes place the interaction between quantum chemistry and classical theory of structure, their cognitive abilities, structure and dynamics of theoretical knowledge. The novelty lies in the fact that the interpretation in natural sciences is yet to be fully research; the study of interpretation in the context of constructivist approach in the philosophy of science allows revealing the logical-methodological and gnoseological aspects of interpretation. The acquired results contribute to the methodology of chemistry, epistemology, and philosophy of science. It is concluded that the process of interpretation is the construction of more complex mathematical schemes, which leads to the gap between mathematical and natural scientific content of the concepts; between mathematical description, natural-scientific theoretical representations, and experiment. The gap is accompanied by origination of the new concepts of quantum chemistry as a result of integration of the various fields of knowledge and extinction of concepts of the classical theory of structure, as well as determination of the limits of mathematical method in chemistry.
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Flick, Johannes, Nicholas Rivera, and Prineha Narang. "Strong light-matter coupling in quantum chemistry and quantum photonics." Nanophotonics 7, no. 9 (September 8, 2018): 1479–501. http://dx.doi.org/10.1515/nanoph-2018-0067.

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AbstractIn this article, we review strong light-matter coupling at the interface of materials science, quantum chemistry, and quantum photonics. The control of light and heat at thermodynamic limits enables exciting new opportunities for the rapidly converging fields of polaritonic chemistry and quantum optics at the atomic scale from a theoretical and computational perspective. Our review follows remarkable experimental demonstrations that now routinely achieve the strong coupling limit of light and matter. In polaritonic chemistry, many molecules couple collectively to a single-photon mode, whereas, in the field of nanoplasmonics, strong coupling can be achieved at the single-molecule limit. Theoretical approaches to address these experiments, however, are more recent and come from a spectrum of fields merging new developments in quantum chemistry and quantum electrodynamics alike. We review these latest developments and highlight the common features between these two different limits, maintaining a focus on the theoretical tools used to analyze these two classes of systems. Finally, we present a new perspective on the need for and steps toward merging, formally and computationally, two of the most prominent and Nobel Prize-winning theories in physics and chemistry: quantum electrodynamics and electronic structure (density functional) theory. We present a case for how a fully quantum description of light and matter that treats electrons, photons, and phonons on the same quantized footing will unravel new quantum effects in cavity-controlled chemical dynamics, optomechanics, nanophotonics, and the many other fields that use electrons, photons, and phonons.
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Dykstra, C. E., and B. Kirtman. "Local Quantum Chemistry." Annual Review of Physical Chemistry 41, no. 1 (October 1990): 155–74. http://dx.doi.org/10.1146/annurev.pc.41.100190.001103.

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W.J.O.-T. "Quantum Chemistry." Journal of Molecular Structure: THEOCHEM 279 (February 1993): 321–22. http://dx.doi.org/10.1016/0166-1280(93)90081-l.

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Barden, Christopher J., and Henry F. Schaefer. "Quantum chemistry in the 21st century (Special topic article)." Pure and Applied Chemistry 72, no. 8 (January 1, 2000): 1405–23. http://dx.doi.org/10.1351/pac200072081405.

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Quantum chemistry is the field in which solutions to the Schrödinger equation are used to predict the properties of molecules and solve chemical problems. This paper considers possible future research directions in light of the discipline's past successes. After decades of incremental development—accompanied by a healthy dose of skepticism from the experimental community—the ready availability of fast computers has ushered in a "golden age" of quantum chemistry. In this new era of acceptance, theoretical predictions often precede experiment in small molecule chemistry, and quantum chemical methods play an ever greater role in biochemical and other larger systems. Quantum chemists increasingly divide their efforts along three fronts: high-level (spectroscopic) accuracy for small molecules, characterized by such techniques as Brueckner methods, r12 formalisms, and multireference calculations; parameterization- or extrapolation-based intermediate-level schemes (such as Gaussian-N theory) for medium molecules; and lower-level (chemical) accuracy for large molecules, characterized by density functional theory and linear scaling techniques. These tools, and quantum chemistry as a whole, are examined here from a historical perspective and with a view toward their future applications.
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Kilina, Svetlana V., Patrick K. Tamukong, and Dmitri S. Kilin. "Surface Chemistry of Semiconducting Quantum Dots: Theoretical Perspectives." Accounts of Chemical Research 49, no. 10 (September 26, 2016): 2127–35. http://dx.doi.org/10.1021/acs.accounts.6b00196.

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Martínez González, Juan Camilo. "About the Ontology of Quantum Chemistry." Tópicos, Revista de Filosofía, no. 58 (December 13, 2019): 325–46. http://dx.doi.org/10.21555/top.v0i58.1045.

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Quantum chemistry is the branch of chemistry whose primary focus is the application of quantum mechanics to chemical systems at the molecular level. Precisely due to its peculiar position between chemistry and physics, in the last times it has begun to engage the interest of the philosophers of chemistry. Nevertheless, in this philosophical field, quantum chemistry has been studied mainly from a historical viewpoint or from a perspective interested on methodological issues. By contrast, the question that will guide this article is: what kind of ontic items are those studied by quantum chemistry? In order to develop the argumentation, first the relevance of the ontological questions will be addressed. Then, it will be considered in what measure the Born-Oppenheimer approximation and the quantum-chemistry concept of electron fit in the quantum theoretical context. Finally, some issues about what quantum chemistry refers to will be discussed.
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Termath, V. "Quantum Mechanics in Chemistry." Zeitschrift für Physikalische Chemie 205, Part_1 (January 1998): 135. http://dx.doi.org/10.1524/zpch.1998.205.part_1.135.

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Zhang, Ming, Zhi Xiong Huang, and Min Xian Shi. "Quantum Chemistry Theoretical Studies on Molecular Structures of Polybutadiene." Advanced Materials Research 87-88 (December 2009): 130–33. http://dx.doi.org/10.4028/www.scientific.net/amr.87-88.130.

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The Density Function Theory (DFT) method are employed to study the geometries of the polybutadiene （C4H6）n（n=3，4，5）on the base of B3LYP/6-311+G in the paper. the polybutadiene have five isomers, including Cis-1，4-polybutadiene, Trans-1, 4-polybutadiene, Isotactic1, 2-polybutadiene, Syndiotactic1，2-polybutadiene, Atactic1, 2-polybutadiene. The molecular structures of each isomer were evaluated on the basis of single point energy with zero point vibration correction. The results show that the energies of polybutadiene varied with increase of molecular weight.
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Leduc, Michèle, and Jacques Vigué. "Interplay between Theoretical Quantum Chemistry and Cold Atom Experiments." Theoretical Chemistry Accounts 116, no. 4-5 (June 15, 2006): 598–607. http://dx.doi.org/10.1007/s00214-006-0105-5.

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Dissertations / Theses on the topic "Theoretical quantum chemistry"

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Rudberg, Elias. "Quantum Chemistry for Large Systems." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4561.

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Larsson, Per-Erik. "Modelling Chemical Reactions : Theoretical Investigations of Organic Rearrangement Reactions." Doctoral thesis, Uppsala University, Department of Quantum Chemistry, 2003. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3475.

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Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. The present thesis deals with calculations of transition states in radical cation rearrangements, and a principle of least motion study of the rearrangements in the barbaralyl cation.

In particular, alternative quadricyclane radical cation (Q∙+) rearrangements are extensively studied. The rearrangement of Q∙+ to norbornadiene is extremely facile and is often used as a prototype for one-electron oxidations. However, electron spin resonance (ESR) experiments show that there are additional cations formed from Q∙+. Two plausible paths for the rearrangement of Q∙+ to the 1,3,5-cycloheptatriene radical cation are located. The most favourable one is a multistep rearrangement with two shallow intermediates, which has a rate-limiting step of 16.5 kcal/mol. In addition, a special structure, the bicyclo[2.2.1]hepta-2-ene-5-yl-7-ylium radical cation, is identified on these alternative paths; and its computed ESR parameters agree excellently with the experimental spectrum assigned to another intermediate on this path. Moreover, this cation show a homoconjugative stabilization, which is uncommon for radical cations.

The bicyclopropylidene (BCP) radical cation undergoes ring opening to the tetramethyleneethane radical cation upon γ-irradiation of the neutral BCP. This rearrangement proceeds through a stepwise mechanism for the first ring opening with a 7.3 kcal/mol activation energy, while the second ring opening has no activation energy. The dominating reaction coordinate during each ring opening is an olefinic carbon rehybridization.

The principle of least motion is based on the idea that, on passing from reactant to product, the reaction path with the least nuclear change is the most likely. By using hyperspherical coordinates to define a distance measure between conformations on a potential energy surface, a possibility to interpret reaction paths in terms of distance arises. In applying this measure to the complex rearrangements of the barbaralyl cation, a correct ordering of the conformations on this surface is found.

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Allis, Damian Gregory Spencer James T. Hudson Bruce S. "Computational quantum chemistry in initial designs and final analyses." Related electronic resource: Current Research at SU : database of SU dissertations, recent titles available full text, 2004. http://wwwlib.umi.com/cr/syr/main.

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Bassan, Arianna. "Theoretical studies of mononuclear non-heme iron active sites." Doctoral thesis, Stockholm : Fysikum, Univ, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-103.

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Ai, Yuejie. "Theoretical studies on photophysics and photochemistry of DNA." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-33531.

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Theoretical studies on biological systems like nucleic acid and protein have been widely developed in the past 50 years and will continue to be a topic of interest in forefronts of natural science. In addition to experimental science, computational modeling can give useful information and help us to understand biochemical issues at molecular, atomic and even electronic levels. Deoxyribonucleic acid (DNA), the hereditary basis of life’s genetic identity, has always been major topic of discussions since its structure was built in 1953. However, harmful UV radiation from sunlight can make damage to DNA molecules and eventually give rise to DNA damaging biological consequences, like mutagenesis, carcinogenesis, and cell death. Photostability, photodamage, and photorepair are of vital importance in the photophysics and photochemistry of DNA. In this thesis, we have applied high level computer-aided theoretical methods to explore the underlying mechanisms for these three critical issues of DNA. Special attentions are paid to the following aspects: the properties of the excited states, the design of relevant computational models and the effects of biological environments. We have systematically studied the excited state properties of DNA from single base to base pair and oligonucleotides, where the concerted base pairing and base stacking effects was found to play important roles in DNA photostability. The UV-light induced isomerization mechanism between two photoproducts of DNA photodamage has been revealed in different biological environments. In association with DNA photodamage, the related photorepair processes have been proposed for different lesions in photolyase which is a catalytic enzyme for DNA, and the calculated results well explained the experimental observations. In particular, the internal and external properties of flavin cofactors have been extensively studied by combining the electronic structure and spectroscopic calculations. We have examined the effects of the intramolecular hydrogen bond on spectroscopic properties of flavins. The good agreements with the experimental spectra indicated that the biological self-regulation acted critical role in these biological systems.
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Wåhlin, Pernilla. "Theoretical Actinide Chemistry – Methods and Models." Doctoral thesis, Stockholms universitet, Fysikum, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-54848.

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The chemistry of actinides in aqueous solution is important, and it is essential to build adequate conceptual models and develop methods applicable for actinide systems. The complex electronic structure makes benchmarking necessary. In the thesis a prototype reaction of the water exchange reaction for uranyl(VI), for both ground and luminescent states, described with a six-water model, was used to study the applicability of density functional methods on actinides and different solvation models. An excellent agreement between the wave function methods CCSD(T) and MP2 was obtained in the ground state, implying that near-minimal CASPT2 can be used with confidence for the reaction in the luminescent state of uranyl(VI), while density functionals are not suited to describe energetics for this type of reaction. There was an ambiguity concerning the position of the waters in the second hydration sphere. This issue was resolved by investigating a larger model, and prop- erly used the six-water model was found to adequately describe the water exchange reaction. The effect of solvation was investigated by comparing the results from conductor-like polarizable continuum models using two cavity models. Scattered numbers made it difficult to determine which solvation model to use. The final conclusion was that the water exchange reaction in the luminescent state of uranyl(VI) should be addressed with near-minimal CASPT2 and a solvation model without explicit cavities for hydrogens. Finally it was shown that no new chemistry appears in the luminescent state for this reaction. The thesis includes a methodological investigation of a multi-reference density functional method based on a range separation of the two-electron interaction. The method depends on a universal parameter, which has been determined for lighter elements. It is shown here that the same parameter could be used for actinides, a prerequisite for further development of the method. The results are in that sense promising.
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Velkov, Yasen. "Quantum nuclear dynamics in x-ray scattering and lasing." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-9728.

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Wright, Christopher James. "Theoretical studies of underscreened Kondo physics in quantum dots." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:62207edb-af3a-4340-a6f2-5264b1374a41.

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We study correlated two-level quantum impurity models coupled to a metallic conduction band in the hope of gaining insight into the physics of nanoscale quantum dot systems. We focus on the possibility of formation of a spin-1 impurity local moment which, on coupling to the band, generates an underscreened (USC) singular Fermi liquid state. By employing physical arguments and the numerical renormalization group (NRG) technique, we analyse such systems in detail examining in particular both the thermodynamic and dynamic properties, including the differential conductance. The quantum phase transitions occurring between the USC phase and a more ordinary Fermi liquid (FL) phase are analysed in detail. They are generically found to be of Kosterlitz-Thouless type; exceptions occur along lines of high symmetry where first-order transitions are found. A `Friedel-Luttinger sum rule' is derived and, together with a generalization of Luttinger's theorem to the USC phase, is used to obtain general results for the $T=0$ zero-bias conductance --- it is expressed solely in terms of the number of electrons present on the impurity and applicable in both the USC and FL phases. Relatedly, dynamical signatures of the quantum phase transition show two broad classes of behaviour corresponding to the collapse of either a resonance or antiresonance in the single-particle density of states. Evidence of both of these behaviours is seen in experimental devices. We study also the effect of a local magnetic field on both single- and two-level quantum impurities. In the former case we attempt to resolve some points of contention that remain in the literature. Specifically we show that the position of the maximum in the spin resolved density of states (and related peaks in the differential conductance) is not linear in the applied field, showing a more complicated form than a simple `Zeeman splitting'. The analytic result for the low-field asymptote is recovered. For two-level impurities we illustrate the manner in which the USC state is destroyed: due to two cancelling effects an abrupt change in the zero-bias conductance does not occur as one might expect. Comparison with experiment is made in both cases and used to interpret experimental findings in a manner contrary to previous suggestions. We find that experiments are very rarely in the limit of strong impurity-host coupling. Further, features in the differential conductance as a function of bias voltage should not be simply interpreted in terms of isolated quantum dot states. The many-body nature of such systems is crucially important to their observed properties.
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Jayatilaka, Frederic William. "Theoretical studies of tunnel-coupled double quantum dots." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:756add23-aae6-4a71-a22b-087695bc600a.

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We study the low-temperature physics arising in models of a strongly correlated, tunnel-coupled double quantum dot (DQD), particularly the two-impurity Anderson model (2AIM) and the two-impurity Kondo model (2IKM), employing a combination of physical arguments and the Numerical Renormalisation Group. These models exhibit a rich range of Kondo physics. In the regime with essentially one electron on each dot, there is a competition between the Kondo effect and the interdot exchange interaction. This competition gives rise to a quantum phase transition (QPT) between local singlet and Kondo singlet phases in the 2IKM, which becomes a continuous crossover in the 2AIM as a result of the interlead charge transfer present. The 2IKM is known to exhibit two-channel Kondo (2CK) physics at the QPT, and we investigate whether this is also the case for the 2AIM at the crossover. We find that while in principle 2CK physics can be observed in the 2AIM, extremely low temperatures are required, such that it is unlikely that 2CK physics will be observed in an experimental DQD system in the near future. We have studied the effect of a magnetic field on the 2AIM and the 2IKM, finding that both the zero-field QPT in the 2IKM and the zero-field crossover in the 2AIM, persist to finite field. This presents the possibility of observing 2CK physics in an experimental DQD at finite field, but we find that the temperatures required to do so are extremely low. We show that longer even-numbered chains of spins also exhibit QPTs at finite field, and argue that a 2N-spin chain should undergo N QPTs as field is increased (starting deep in the local singlet phase at zero field). We have also carried out a joint theoretical-experimental study of a carbon nanotube based DQD, in collaboration with Dr. Mark Buitelaar et al. The agreement between experimental and theoretical results is good, and the experiments are able to access the crossover present in the 2AIM at finite field. Furthermore, the experiments show the wide range of physics exhibited by DQD systems, and illustrate the utility of such systems in probing correlated electron physics.
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Rubensson, Emanuel H. "Matrix Algebra for Quantum Chemistry." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-9447.

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Books on the topic "Theoretical quantum chemistry"

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1955-, Surján Péter R., Ángyán János 1956-, and Náray-Szabó Gábor, eds. Applied quantum chemistry. Dordrecht: D. Reidel, 1987.

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Sabin, John R., and Erkki Bra ndas. Advances in quantum chemistry. Amsterdam: Academic Press, 2009.

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Green, N. J. B. Quantum mechanics 1: Foundations. Oxford: Oxford University Press, 1997.

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Veszprémi, Tamás. Quantum chemistry: Fundamentals to applications. Dordrecht: Kluwer Academic/Plenum, 1999.

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E, House J., ed. Fundamentals of quantum chemistry. 2nd ed. San Diego, Calif: Academic Press, 2004.

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Physical chemistry: Quantum mechanics. New York, NY: Taylor & Francis Group, 2006.

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Sabin, John R., Sylvio Canuto, and Erkki Brändas. Combining quantum mechanics and molecular mechanics. Edited by ScienceDirect (Online service). London: Academic, 2010.

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Quantum nanochemistry. Oakville, ON, Canada: Apple Academic Press, 2016.

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The quantum classical theory. Oxford: Oxford University Press, 2003.

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Fundamentals of quantum mechanics. San Diego: Academic Press, 1998.

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Book chapters on the topic "Theoretical quantum chemistry"

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Kutzelnigg, Werner. "Perspective on “Quantum mechanics of many-electron systems”." In Theoretical Chemistry Accounts, 182–86. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-662-10421-7_6.

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van Wüllen, Christoph. "Negative energy states in relativistic quantum chemistry." In Perspectives on Theoretical Chemistry, 181–86. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-28445-8_18.

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Becker, P., C. Cohen-Addad, B. Delley, F. L. Hirshfeld, and M. S. Lehmann. "A Theoretical Study of Short S⋯O “Non-Bonded” Interactions." In Applied Quantum Chemistry, 361–73. Dordrecht: Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4746-7_23.

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Roos, Björn O. "Perspective on “Quantum theory of many-particle systems I, II, and III”." In Theoretical Chemistry Accounts, 228–30. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-662-10421-7_19.

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Kendrick, Brian K. "Time-dependent wave packet propagation using quantum hydrodynamics." In Perspectives on Theoretical Chemistry, 59–77. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-28445-8_8.

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Miller, William H. "Using classical mechanics in a quantum framework. Perspective on “Semiclassical description of scattering”." In Theoretical Chemistry Accounts, 236–37. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-662-10421-7_22.

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Ángyán, János G. "Chemical building blocks in quantum chemical calculations. Perspective on “The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices”." In Theoretical Chemistry Accounts, 238–41. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-662-10421-7_23.

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Laskowski, Bernard C., Richard L. Jaffe, and Andrew Komornicki. "Theoretical Study of the Conformational Properties and Torsional Potential Functions of Polyalkylmethacrylate Polymers." In Applied Quantum Chemistry, 347–59. Dordrecht: Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4746-7_22.

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Karwowski, Jacek, and Henryk A. Witek. "Biconfluent Heun equation in quantum chemistry: Harmonium and related systems." In Highlights in Theoretical Chemistry, 117–27. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-662-48148-6_11.

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Hanna, Gabriel, and Alessandro Sergi. "Simulating Quantum Dynamics in Classical Nanoscale Environments." In Theoretical Chemistry for Advanced Nanomaterials, 515–44. Singapore: Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-0006-0_14.

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Conference papers on the topic "Theoretical quantum chemistry"

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Coogan, Anthony, Dong-Qing Wei, and Xi-Jun Wang. "Proposal of a Communications Theory of Quantum Mechanics. Theoretical Examination of the ‘Gyromagnetic Ratio’." In THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY—2008. AIP, 2009. http://dx.doi.org/10.1063/1.3108372.

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HUPPERT, D., J. SEGAL, and B. D. FAINBERG. "EXPERIMENTAL AND THEORETICAL STUDY OF QUANTUM CONTROL BY CHIRPED PULSE EXCITATION." In With Foreword by Prof A H Zewail, Nobel Laureate in Chemistry, 1999. WORLD SCIENTIFIC, 2002. http://dx.doi.org/10.1142/9789812777980_0046.

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Zhu, Zhigang, Arunabhiram Chutia, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, and Akira Miyamoto. "Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods." In 2006 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 2006. http://dx.doi.org/10.7567/ssdm.2006.p-1-13.

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Khmelevskaia, D., P. Tonkaev, D. Markina, A. Pushkarev, A. Rogach, and S. Makarov. "Theoretical study of nonlinear photoluminescence from perovskite quantum dots enhanced by resonant silicon nanoparticles." In INTERNATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF COMBUSTION AND PROCESSES IN EXTREME ENVIRONMENTS (COMPHYSCHEM’20-21) and VI INTERNATIONAL SUMMER SCHOOL “MODERN QUANTUM CHEMISTRY METHODS IN APPLICATIONS”. AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0031811.

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Morozov, Alexander N. "Theoretical study of propargyl bromide association/dissociation kinetics." In INTERNATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF COMBUSTION AND PROCESSES IN EXTREME ENVIRONMENTS (COMPHYSCHEM’20-21) and VI INTERNATIONAL SUMMER SCHOOL “MODERN QUANTUM CHEMISTRY METHODS IN APPLICATIONS”. AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0033814.

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Savchenkova, A. S., A. S. Semenikhin, I. V. Chechet, S. G. Matveev, S. S. Matveev, D. V. Idrisov, M. Frenklach, and A. M. Mebel. "Rate constants for the formation of the vinylidene bridge bond between naphthalene and acenaphthalene: A theoretical study." In INTERNATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF COMBUSTION AND PROCESSES IN EXTREME ENVIRONMENTS (COMPHYSCHEM’20-21) and VI INTERNATIONAL SUMMER SCHOOL “MODERN QUANTUM CHEMISTRY METHODS IN APPLICATIONS”. AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0033818.

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7

Guo, Jingni, Yu Wang, Ziling Zhou, Feng Xie, Jiejuan Tong, Kerong Wang, Peng Li, and Jing Jiang. "Summary of Methods for Studying the Chemical States of Nuclides In Nuclear Energy Systems." In 2022 29th International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/icone29-90873.

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Abstract The chemical states of nuclides affect their physical and chemical properties including thermal conductivity, melting point, adsorption and desorption behavior, diffusion process, and chemical reactivity. It is an important issue in nuclear energy systems and spent fuel reprocessing. In this review, we summarize the theoretical calculations and experimental measurements to determine the chemical states of nuclides in nuclear energy systems. Software such as FactSage, HSC Chemistry and The Geochemist’s Workbench are generally used to determine the macroscopic-scale thermodynamic parameters such as thermodynamically stable phases. Quantum chemistry calculation software such as Gaussian 03 is employed for microscopic first-principles calculations to elucidate chemical reaction channels, microstructures, bonding characteristics, and rate constants. The experimental methods to determine chemical states of nuclides include X-ray, spectroscopy and chemical extraction.
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8

Buehler, Markus J. "Defining Nascent Bone by the Molecular Nanomechanics of Mineralized Collagen Fibrils." In ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-12137.

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Here we focus on recent advances in understanding the deformation and fracture behavior of collagen, Nature’s most abundant protein material and the basis for many biological composites including bone, dentin or cornea. We show that it is due to the basis of the collagen structure that leads to its high strength and ability to sustain large deformation, as relevant to its physiological role in tissues such as bone and muscle. Experiment has shown that collagen isolated from different sources of tissues universally displays a design that consists of tropocollagen molecules with lengths of approximately 300 nanometers. Using a combination of theoretical analyses and multi-scale modeling, we have discovered that the characteristic structure and characteristic dimensions of the collagen nanostructure is the key to the ability to take advantage of the nanoscale properties of individual tropocollagen molecules at larger scales, leading to a tough material at the micro- and mesoscale. This is achieved by arranging tropocollagen molecules into a staggered assembly at a specific optimal molecular length scale. During bone formation, nanoscale mineral particles precipitate at highly specific locations in the collagen structure. These mineralized collagen fibrils are highly conserved, nanostructural primary building blocks of bone. By direct molecular simulation of the bone’s nanostructure, we show that it is due to the characteristic nanostructure of mineralized collagen fibrils that leads to its high strength and ability to sustain large deformation, as relevant to its physiological role, creating a strong and tough material. We present a thorough analysis of the molecular mechanisms of protein and mineral phases in deformation, and report discovery of a new fibrillar toughening mechanism that has major implications on the fracture mechanics of bone. Our studies of collagen and bone illustrate how hierarchical multi-scale modeling linking quantum chemistry with continuum fracture mechanics approaches can be used to develop predictive models of hierarchical protein materials. We conclude with a discussion of the significance of hierarchical multi-scale structures for the material properties and illustrate how these structures enable one to overcome some of the limitations of conventional materials design, combining disparate material properties such as strength and robustness.
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Glaude, Pierre A., Rene´ Fournet, Roda Bounaceur, and Michel Molie`re. "Ethanol as an Alternative Fuel in Gas Turbines: Combustion and Oxidation Kinetics." In ASME Turbo Expo 2010: Power for Land, Sea, and Air. ASMEDC, 2010. http://dx.doi.org/10.1115/gt2010-22338.

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Some research is currently carried out in order to limit CO2 emissions in power generation. Among alternative fuels to natural gas and gasoil in gas turbines, ethanol offers some advantages. However, while the studies dealing with the combustion of methanol are numerous, the research devoted to ethanol flames is rather scarce, in particular with regard to the use in gas turbines. The combustion of ethanol has been theoretically studied by means of a detailed kinetic model well validated in flame conditions. Thanks to quantum chemistry calculations, the reactions necessary to represent low temperature oxidation have been identified and incorporated in the mechanism and their rate parameters have been determined. Several key parameters, such as auto-ignition temperature (AIT), ignition delay times, laminar burning velocities of premixed flames, adiabatic flame temperatures, and formation of pollutants such as CO and NOx have been investigated in an effort to covers gas turbine applications. One has also explored conditions close to ambient in order to address the related safety aspects (leakages of ethanol). To take into account the potential presence of water in ethanol based fuels, similar studies have been performed for ethanol-water-air mixtures. At last, the data have been compared with those calculated for methane combustion. In the low pressure range, the calculated minimum ignition temperatures have been found to be very sensitive to the pressure and the equivalence ratio for lean mixtures. For pressures above 5 bar and moderately lean or rich mixtures, AITs tend to remain close to 440K. Ignition delay times have been calculated in adiabatic conditions at constant pressure. Surprisingly the addition of limited water contents has a very low influence on these results. The addition of water in the ethanol-air mixture decreases slightly the flame temperatures. In the low temperature range, water increases slightly the auto ignition delay times whereas an opposite effect is observed at high temperature. Calculated flame speed has been compared to that deduced from empirical relations found in the literature and the agreement is satisfactory. The formation of CO in pure ethanol flame was always higher than in methane flame while NO formation showed no difference between the amount calculated in ethanol flame and in methane flame. This result is consistent with the slight difference observed between the adiabatic flame temperatures for the two fuels. When increasing the water content up to 10% in ethanol, the laminar velocities become close to those calculated for methane.
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