Relevant bibliographies by topics / Theoretical Study - Thermochemistry - Molecules

Academic literature on the topic 'Theoretical Study - Thermochemistry - Molecules'

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Published: 7 September 2023

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Journal articles on the topic "Theoretical Study - Thermochemistry - Molecules"

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Allendorf, Mark D., and Carl F. Melius. "Theoretical study of thermochemistry of molecules in the silicon-carbon-chlorine-hydrogn system." Journal of Physical Chemistry 97, no. 3 (January 1993): 720–28. http://dx.doi.org/10.1021/j100105a031.

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Allendorf, Mark D., and Carl F. Melius. "Theoretical study of the thermochemistry of molecules in the silicon-carbon-hydrogen system." Journal of Physical Chemistry 96, no. 1 (January 1992): 428–37. http://dx.doi.org/10.1021/j100180a080.

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Allendorf, Mark D., Carl F. Melius, Pauline Ho, and Michael R. Zachariah. "Theoretical Study of the Thermochemistry of Molecules in the Si-O-H System." Journal of Physical Chemistry 99, no. 41 (October 1995): 15285–93. http://dx.doi.org/10.1021/j100041a052.

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Ho, Pauline, and Carl F. Melius. "Theoretical Study of the Thermochemistry of Molecules in the Si-O-H-C System." Journal of Physical Chemistry 99, no. 7 (February 1995): 2166–76. http://dx.doi.org/10.1021/j100007a056.

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Melius, Carl F., and Pauline Ho. "Theoretical study of the thermochemistry of molecules in the silicon-nitrogen-hydrogen-fluorine system." Journal of Physical Chemistry 95, no. 3 (February 1991): 1410–19. http://dx.doi.org/10.1021/j100156a070.

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Ho, Pauline, Michael E. Colvin, and Carl F. Melius. "Theoretical Study of the Thermochemistry of Molecules in the Si−B−H−Cl System." Journal of Physical Chemistry A 101, no. 49 (December 1997): 9470–88. http://dx.doi.org/10.1021/jp971947z.

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HO, P., M. E. COLVIN, and C. F. MELIUS. "ChemInform Abstract: Theoretical Study of the Thermochemistry of Molecules in the Si-B-H-Cl System." ChemInform 29, no. 12 (June 23, 2010): no. http://dx.doi.org/10.1002/chin.199812011.

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Roux, María Victoria, Concepción Foces-Foces, and Rafael Notario. "Thermochemistry of organic molecules: The way to understand energy–structure relationships." Pure and Applied Chemistry 81, no. 10 (October 3, 2009): 1857–70. http://dx.doi.org/10.1351/pac-con-08-10-01.

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The combination of experimental calorimetric measurements, particularly of the standard energies and enthalpies of combustion and formation, and theoretical examination of model molecules constitutes a powerful tool for the understanding of the conformational and chemical behavior of organic molecules. In this article, several examples are provided where the synergy between experiment and theory made possible the comprehension of various fundamental interactions in oxygen- and sulfur-containing six-membered heterocyclic compounds, the determination of the strain energy in two C8H8 derivatives, dimethyl cubane-1,4-dicarboxylate and dimethyl cuneane-2,6-dicarboxylate, and the calculation of the enthalpies of formation of the parent compounds, cubane and cuneane, and the study of the energy–structure relationship in barbituric acid.
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Matos, M. Agostinha R., Margarida S. Miranda, Natália A. B. Pinto, Victor M. F. Morais, N. Dhananjaya, and Joel F. Liebman *. "Thermochemistry of diphenic anhydride. A combined experimental and theoretical study." Molecular Physics 103, no. 14 (July 20, 2005): 1885–94. http://dx.doi.org/10.1080/00268970500096301.

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Martin, Jan M. L., Peter R. Taylor, J. P. François, and R. Gijbels. "Ab initio study of the spectroscopy and thermochemistry of the C2N and CN2 molecules." Chemical Physics Letters 226, no. 5-6 (August 1994): 475–83. http://dx.doi.org/10.1016/0009-2614(94)00758-6.

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Dissertations / Theses on the topic "Theoretical Study - Thermochemistry - Molecules"

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Rudbeck, Maria. "The Beauty of the Bitter Devils : A Theoretical Study on Phosphate Molecules." Doctoral thesis, Stockholms universitet, Institutionen för biokemi och biofysik, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-65090.

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Phosphate transfer reactions are catalyzed by a large number of enzymes comprising kinases, mutases and phosphatases. These enzymes play a fundamental role in controlling numerous life processes and it is therefore important to understand the origin of their potent catalytic power. An example is the Ca2+-ATPase. In the E2P-state, this enzyme hydrolyses the phosphorylated amino acid, Asp351, 106 to 107 fold faster than when the model compound, acetyl phosphate, is hydrolyzed in in water.This thesis explores the catalytic power of Ca2+-ATPase using theoretical method based on quantum mechanics. The studies of this protein were made by performing quantum chemical calculations on models of phosphoric monoesters as well as on the explicit reaction pathway of the hydrolysis. The studies show the importance of electrostatic interactions as well as the role of the specific active site residue Glu183, a residue that acts as a base in the catalytic pathway. Furthermore, based on the calculations, the interpretation of the experimental infrared spectrum of the E2P-state of Ca2+-ATPase, could be further elucidated as well as modified.The experimental infrared spectrum of phosphoenol pyruvate in water has also been elucidated through calculations. This molecule is converted into pyruvate in the last step of the glycolytic pathway, a reaction that is catalyzed by pyruvate kinase (PK). These results further enabled the interpretation of the experimental spectrum of the PK's catalytic reaction.These two processes, the transport of Ca2+ into the sarcoplasmatic reticulum against a concentration gradient and the glycolysis, are two important actions of a muscle cell.
At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 2: Epub ahead of print. Paper 3: Submitted. Paper 4: Manuscript. Paper 5: Manuscript.
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Lowis, D. R. "Application of theoretical methods to the study of small molecules in solution." Thesis, University of Oxford, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240696.

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Hayashi, Shinsuke. "Theoretical study of electronic structure and spectroscopy of molecules containing metallic atoms." Phd thesis, Université Paris-Est, 2008. http://tel.archives-ouvertes.fr/tel-00462184.

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In this work we have investigated the electronic properties of several types of molecular systems involving a metallic element. Our motivation for such applications on metallic compounds was to obtain an accurate description of close lying electronic states, in which the relativistic effects of heavy atoms are known to be important. Thus various approaches and methods have been employed to treat these effects, including the multi-configurational method, with atomic pseudopotentials and large basis sets. In the first study, we have determined the properties of the low lying electronic states of the diatomic compounds MX, whose combinations in the solid phase produce ionic semi-conductor materials with piezoelectric properties. Based on highly correlated ab initio calculations, we have elucidated the common properties of the low lying electronic states of these diatomic compounds with eight valence electrons, which can be considered as precursors for piezoelectric effects in their solid phase. Based on our electronic structure calculations, we could identify among these diatomic compounds those who could lead to good candidates for piezoelectric effects. As the second application, we have determined the electronic structure and the spectroscopic constants for the ground state of the HZnF molecule and for the low lying electronic states of its diatomic fragments. This application was initiated and motivated by interesting and puzzling results on the close system HZnCl. Comforted by our experience with the previous studies, we used the pseudopotentials approach to obtain an accurate description of the low lying states of ZnH which could be satisfactorily compared with existing data. Next, the ZnF and ZnCl diatomic molecules have been studied with the same ansatz to reveal the properties of so far unknown electronic states. Finally, the potential energy surface of the ground state of HZnF has been determined, and several spectroscopic properties have been deduced
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Hu, Wei. "Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-185947.

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In this thesis, we focus on the structural identification of the interface using surface enhanced Raman spectroscopy (SERS) and inelastic electron tunnelling scattering (IETS). Two different molecular junctions, namely gold/ trans-1,2-bis (4-pyridyl) ethylene/gold junction and gold/4,4'-bipyridine/gold junctions in various conditions were studied and the corresponding configurations were determined. The enhancement in SERS was also studied by employing the time-dependent density functional theory. Furthermore, we studied some properties of the interface, such as the stability of the adsorbates and charge transfer properties of molecular junctions. The decrease in the stability of molecules was found when adsorbed on metallic surface and trapped in metallic junctions. Our studies explained several puzzles and by rational design, more stable molecular devices were obtained.
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Omoto, Kiyoyuki. "Theoretical Study of Orbital Interactions in Organic Molecules and in Organic Reactions." Kyoto University, 1999. http://hdl.handle.net/2433/181792.

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Climent, Biescas Claudia. "Theoretical study of excited states in molecules and molecular aggregates relevant for optoelectronic applications." Doctoral thesis, Universitat de Barcelona, 2017. http://hdl.handle.net/10803/462831.

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In this thesis, different organic and organometallic molecules with interest for optoelectronic applications have been studied from a computational standpoint. The work presented in this thesis belongs to the molecular quantum chemistry field and in particular to the investigation of the low- lying electronic excited states involved in the target photophysical processes. Chapter 1 is devoted to the study of the absorption process of several organic dyes with potential application in dye-sensitized solar cells (DSSCs). In particular, the influence of the nature of the π- bridge in donor-acceptor dyes has been investigated. The photophysical properties of the dyes are rationalized based on geometrical characteristics and their electronic structure. The charge transfer nature of the optical state has also been investigated with several computational tools. Solvent effects on the absorption of the dye have also been considered and simulated to give an explanation to experimental observations. Chapter 2 deals with phosphorescent Ir(III) complexes that have interest as triplet emitters for organic light-emitting diodes (OLEDs). All the studies presented in this chapter have been done in collaboration with the experimental group of Prof. Inamur Rahman Laskar at the Birla Institute of Technology and Science (BITS) in Pilani, India, and his coworkers. After our first collaborations, we became interested in Ir(III) complexes exhibiting aggregation induced emission (AIE). This is a very interesting phenomenon where the emission intensity is enhanced in the solid state compared to dilute solution. Systems presenting the AIE are very attractive for a wide range of applications other than OLEDs. In this chapter, a section is devoted exclusively to analyze the evolution of this field and the principal mechanisms proposed to explain this phenomenon. It does not pretend to be a complete review from the literature, but rather a critical assessment with personal thoughts on the subject. As for the results, we were interested to understand how the photophysical properties are influenced by the presence of different ligands on the Ir(III) complexes and by the presence of intermolecular interactions. The absorption and emission of the studied complexes has been characterized and different approaches have been taken to give an explanation to experimental observations from our partners. In Chapter 3 a study on the photophysics of sulfur bridged naphthalene dimers is presented. This work was partially done during a research stay in the group of Prof. Mario Barbatti at the Institut de Chimie Radicalaire in Marseille (France). Herein we were interested in explaining the dependence of the photoluminescence of the aforementioned dimers on the oxidation state of the sulfur atom at the bridge. Experimental work on these compounds and related ones had been previously reported. An explanation for the different luminescence however was not given for the naphthalene dimers. In this chaper we have tackled this problem by characterizing the excited states and crossings between the ground and first excited state PESs.
En aquesta tesi s’han aplicat els mètodes de la química quàntica molecular per estudiar des del punt de vista de la fotofísica, les característiques principals de l’estructura electrònica d’un conjunt de molècules orgàniques i organometàl·liques amb interès per aplicacions optoelectròniques. En particular, s’han estudiat per una part colorants orgànics amb propietats òptiques adients per ser emprats com a sensibilitzadors en cel·les solars sensibilitzades amb colorant (DSSCs en anglès). En una altra direcció, s’han investigat una sèrie de complexos d’Ir(III) amb potencial aplicació com a compostos emissors en díodes orgànics emissors de llum (OLEDs en anglès). Aquests complexos també presenten el fenomen d’emissió induïda per agregació (AIE en anglès), en el que la intensitat d’emissió augmenta en l’estat sòlid en comparació a la feble o inexistent luminiscència mesurada en dissolucions diluïdes. Els sistemes que presenten AIE son molt atractius per un gran varietat d'aplicacions. En aquesta tesi, una secció s’ha dedicat exclusivament a analitzar l’evolució d’aquest camp i dels principals mecanismes proposats per explicar el fenomen de l’AIE, aportant una valoració crítica amb opinions personals sobre el tema en qüestió. Finalment, aquest treball inclou també la investigació computacional de les propietats fotofísiques de dímers de naftalè enllaçats per un pont basat en sofre, amb potencial aplicació en dispositius orgànics fotovoltaics (OPVs en anglès) i OLEDs. En aquest cas estàvem interessats en explicar la dependència de la fotoluminescència dels dímers estudiats amb l’estat d’oxidació de l’àtom de sofre del pont que connecta els monòmers de naftalè. Aquesta qüestió s’ha abordat caracteritzant els estats excitats i els encreuaments entre l’estat fonamental i el primer estat excitat.
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Naka, Kazunari. "Theoretical Study of Solvent Fluctuation Effect on the Electronic Structure of Molecules in Solution." 京都大学 (Kyoto University), 1999. http://hdl.handle.net/2433/181978.

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Sun, Tao. "A Combined Photoelectrochemical and Theoretical Study to Understand Adsorption Properties of Organic Molecules on TiO2 Surfaces." Thesis, Griffith University, 2015. http://hdl.handle.net/10072/366761.

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Titanium dioxide (TiO2) has been widely used in industry as a photocatalyst due to its superior photoactivity, high photo- and chemical-stability, non-toxicity, abundance, and low cost. Many of its applications in clean energy generation and environmental remediation involve interactions between organic species and TiO2 materials. Such interactions not only depend on the intrinsic properties of TiO2, but also on its surfaces structure. Specifically, the capacity of the TiO2 surface to adsorb organic species is vital for TiO2 photocatalytical performance. Understanding the adsorption properties of organic compounds on various crystalline TiO2 surfaces is essential for further technological development. In this project, theoretical studies initially demonstrated that TiO2 is the most photoactive all Ti-O based materials. A combined photoelectrochemical (PEC) and theoretical study was conducted to understand the adsorption properties of organic molecules on anatase (001) and rutile (111) TiO2 surfaces. PEC measurements can provide quantitative thermodynamic and kinetic information on the adsorption properties of organic species on the TiO2 surface under operational, practical conditions. The theoretical studies provide further information on interactions at the atomic level.
Thesis (PhD Doctorate)
Doctor of Philosophy (PhD)
Griffith School of Environment
Science, Environment, Engineering and Technology
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Liu, Hainan. "Theoretical study of electron collisions with NO2 and N2O molecules for control and reduction of atmospheric pollution." Thesis, université Paris-Saclay, 2020. http://www.theses.fr/2020UPAST030.

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Cette thèse présente des recherches théoriques sur la diffusion électronique avec deux molécules polyatomiques d’intérêt pour la pollution atmosphérique, les molécules NO2 et N2O. En ce qui concerne la molécule NO2, nous étudions l’excitation vibrationnelle entre les niveaux les plus bas des états électroniques fondamentaux de cette molécule. Le calcul est effectué par une approche qui combine l’approximation des modes normaux pour les états vibrationnels du NO2, le code de la UK R-matrice pour obtenir la électron-molécule S-matrice pour les géométries fixes de la cible et la « vibrational frame transformation » pour évaluer le matrices de diffusion pour les transitions vibrationnelles. En ce qui nous concerne, la sections efficaces d’excitation vibrationnelle calculée dans cette thèse est rapportée pour la première fois pour la molécule NO2. L’estimation de l’incertitude des résultats est ainsi réalisée pour valider la présente approche théorique. De même, les sections efficaces d’excitation vibrationnelle de la molécule de N2O sont déterminées. Les résultats obtenus sont en accord raisonnable avec les données expérimentales. Les rate coefficient d’excitation vibrationnelle sont obtenus à partir des sections efficaces pour la plage de températures de 10K à 10000 K. La structure rotationnelle des molécules neutres cibles est négligée dans la présente approche, ce qui implique que les sections efficaces et les rate coefficient obtenus doivent être considérés comme une moyenne sur états de rotation initiaux et additionnés sur les états de rotation finaux des niveaux vibrationnels initial et final correspondants. Enfin, l’attachement dissociatif aux électrons (DEA) du NO2 est également étudié dans cette thèse. Ce processus est en concurrence avec l’excitation vibrationnelle dans la plage d’énergie de diffusion en dessous du premier état électronique excité de la cible. La DEA sections efficaces est calculée par la méthode basée sur la théorie de Bardsley-O’Malley développée pour les molécules diatomiques et généralisée aux molécules polyatomiques complexes par Chi Hong Yuen et al. par la suite par rapport aux mesures expérimentales disponibles. Les résultats obtenus pourraient être utilisés dans la modélisation du plasma pour le contrôle et la réduction de la pollution atmosphérique
This thesis presents theoretical investigations on electron scattering with two polyatomic molecules of atmospheric pollution interest, the NO2 and N2O molecules. Regarding the NO2 molecule, we study the vibrational excitation between the lowest levels within the ground electronic states of this molecule. The calculation is carried out by an approach that combines the normal modes approximation for the vibrational states of the NO2, the UK R-matrix code to obtain electron–molecule S-matrix for fixed geometries of the target and the vibrational frame transformation to evaluate the scattering matrices for vibrational transitions. To our knowledge, the vibrational excitation cross section calculated in this thesis is reported for the first time for NO2 molecule. The uncertainty estimation of the results is thus performed to validate the present theoretical approach. Similarly, the vibrational excitation cross sections of N2O molecule are determined. The obtained results are in reasonable agreement with experimental data. The rate coefficient of vibrational excitation are obtained from the cross-sections for temperatures in the 10–10000 K range. The rotational structure of the target neutral molecules is neglected in the present approach, which implies that the obtained cross-sections and rate coefficients should be viewed as averaged over initial rotational states and summed over final rotational states of the corresponding initial and final vibrational levels. Finally, the dissociative electron attachment (DEA) of NO2 are also studied in this thesis. This process competes with vibrational excitation at the scattering energy range below the first electronic excited state of the target. The DEA cross section is calculated by the method based on the Bardsley-O’Malley theory developed for diatomic molecules and generalized to complex polyatomic molecules by Chi Hong Yuen et al. afterwards compared with available experimental measurements. The obtained results could be used in plasma modeling for control and reduction of atmospheric pollution
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Petit, Andrew S. "Monte Carlo Methods for the Study of the Ro-Vibrational States of Highly Fluxional Molecules." The Ohio State University, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=osu1366136698.

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Books on the topic "Theoretical Study - Thermochemistry - Molecules"

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NATO Advanced Study Institute on Structure/Reactivity and Thermochemistry of Ions (1986 Les Arcs, Savoie, France). Structure/reactivity and thermochemistry of ions: [proceedings of the NATO Advanced Study Institute on Structure/Reactivity and Thermochemistry of Ions, Les Arcs, France, June 30-July 11, 1986]. Dordrecht: D. Reidel Pub. Co., 1987.

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NATO Advanced Study Institute on Problem Solving in Computational Molecular Science: Molecules in Different Environments (1996 Bad Windsheim, Germany). Problem solving in computational molecular science: Molecules in different environments : [proceedings of the NATO Advanced Study Institute on Problem Solving in Computational Molecular Science: Molecules in Different Environments, Bad Windsheim, Germany 12-22 August 1996]. Dordrecht: Kluwer Academic, 1997.

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Stasiowski, F., Stuart W. Sharpe, and F. A. Stasiowski. Architectural Practice Management Set. Wiley Publishers of Canada, 1993.

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Book chapters on the topic "Theoretical Study - Thermochemistry - Molecules"

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Koch, Wolfram, and Helmut Schwarz. "Experimental and Theoretical Studies of Small Organic Dications, Molecules with Highly Remarkable Properties." In Structure/Reactivity and Thermochemistry of Ions, 413–65. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3787-1_21.

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Korolevich, Maya V., and Rostislav G. Zhbankov. "Theoretical study of vibrational spectra of monosaccaride nitrates." In Spectroscopy of Biological Molecules: New Directions, 417–18. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4479-7_187.

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Baer, Tomas, Rick Lafleur, and Oleg Mazyar. "The Role of Ion Dissociation Dynamics in the Study of Ion and Neutral Thermochemistry." In Energetics of Stable Molecules and Reactive Intermediates, 303–22. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4671-5_14.

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Huo, Winifred M., and J. A. Sheehy. "Theoretical Study of Electron Scattering by Small Clusters and Adsorbates." In Electron Collisions with Molecules, Clusters, and Surfaces, 171–82. Boston, MA: Springer US, 1994. http://dx.doi.org/10.1007/978-1-4899-1489-7_14.

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Novoa, Juan J., Pilar Lafuente, Mercè Deumal, and Fernando Mota. "Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals." In Magnetism: Molecules to Materials, 65–117. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2003. http://dx.doi.org/10.1002/9783527620548.ch3c.

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Gil, Manuel, Nerea Iza, José Luís Núñez, and Mauricio Alcolea. "A Spectroscopic Study of Several β-Lactams by FT-IR and Theoretical Methods." In Spectroscopy of Biological Molecules: Modern Trends, 533–34. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5622-6_241.

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Ögretir, C., and N. Kaniskan. "An Exploratory Study to Correlate Experimental and Theoretical Acidities of Organic Molecules." In Theoretical and Computational Models for Organic Chemistry, 335–53. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3584-9_15.

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Hatanaka, Miho, and Satoshi Yabushita. "Mechanisms of f–f hypersensitive transition intensities of lanthanide trihalide molecules: a spin–orbit configuration interaction study." In Highlights in Theoretical Chemistry, 219–33. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-662-48148-6_20.

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Kushkuley, Boris, and Solomon S. Stavrov. "Theoretical Study of the Steric and Distal Electrostatic Effects on the Vibrational Characteristics of the Feco Unit of Carbonylheme Proteins." In Spectroscopy of Biological Molecules, 247–48. Dordrecht: Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_111.

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Suzuki, T., H. Tamon, and M. Okazaki. "A Theoretical Study on Interactions between Silica Gel and Adsorbed Molecules by using ab initio MO Method." In The Kluwer International Series in Engineering and Computer Science, 897–904. Boston, MA: Springer US, 1996. http://dx.doi.org/10.1007/978-1-4613-1375-5_112.

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Conference papers on the topic "Theoretical Study - Thermochemistry - Molecules"

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Wang, Yashi, Zhiming Lei, Wenbo Lan, Bin Tan, Cuimei Chen, and Xiaoxiao Zeng. "Theoretical study on the spectroscopic properties of anthocyanin molecules." In 2nd International Conference on Signal Image Processing and Communication (ICSIPC 2022), edited by Deqiang Cheng and Omer Deperlioglu. SPIE, 2022. http://dx.doi.org/10.1117/12.2643652.

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Grishanin, Boris A., Victor N. Zadkov, Valentin D. Vachev, and John H. Frederick. "Potential-energy surface-hopping algorithms for polyatomic molecules: theoretical study." In International Conference on Coherent and Nonlinear Optics, edited by Victor N. Zadkov. SPIE, 1996. http://dx.doi.org/10.1117/12.242160.

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dos Santos, Maria C., L. E. Bolivar-Marinez, and Douglas S. Galvao. "Theoretical study of push-pull molecules based on thiophene oligomers." In SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation, edited by Sze C. Yang and Prasanna Chandrasekhar. SPIE, 1995. http://dx.doi.org/10.1117/12.219552.

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Li, Jun, Gil Speyer, and Otto F. Sankey. "Using diverse theoretical approaches to study electron transport through organic molecules." In Integrated Optoelectronic Devices 2004, edited by Kong-Thon Tsen, Jin-Joo Song, and Hongxing Jiang. SPIE, 2004. http://dx.doi.org/10.1117/12.531618.

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Savchenkova, A. S., A. S. Semenikhin, I. V. Chechet, M. Frenklach, and A. M. Mebel. "Rate Constants of the Dimerization of PAH Molecules: A Theoretical Study." In The 6th World Congress on Momentum, Heat and Mass Transfer. Avestia Publishing, 2021. http://dx.doi.org/10.11159/csp21.lx.101.

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Qian, Shixiong, Jie Song, Gongming Wang, and Yufen Li. "Nonlinear Optical Study of the Fullerene Molecules." In Nonlinear Optics. Washington, D.C.: Optica Publishing Group, 1992. http://dx.doi.org/10.1364/nlo.1992.ma5.

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Since the discovering of C60 as a "magic" cluster in a carbon-cluster beam and the interesting speculation of the soccerball structure by Smalley group several years ago[1], many theoretical and experimental works have been done to confirm the proposed structure and to study the physical properties of C60, the so-called Buckminsterfullerene[2–4].
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Ichihara, Akira, Leo Matsuoka, Yuzuru Kurosaki, and Keiichi Yokoyama. "Theoretical study on isotope-selective excitation of diatomic molecules by a terahertz frequency comb." In 2013 Conference on Lasers and Electro-Optics Pacific Rim (CLEO-PR). IEEE, 2013. http://dx.doi.org/10.1109/cleopr.2013.6600251.

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Kono, Hirohiko, Katsunori Nakai, Naoyuki Niitsu, Toshihiro Yamada, and Yuichi Fujimura. "Theoretical study of the dynamical behaviors of molecules and living cells in laser fields." In 2007 Conference on Lasers and Electro-Optics - Pacific Rim. IEEE, 2007. http://dx.doi.org/10.1109/cleopr.2007.4391477.

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Savchenkova, A. S., A. S. Semenikhin, I. V. Chechet, S. G. Matveev, M. Frenklach, and A. M. Mebel. "DIMERIZATION OF POLYAROMATIC HYDROCARBON MOLECULES WITH FORMATION OF E-BRIDGE BOND: A THEORETICAL STUDY." In 9TH INTERNATIONAL SYMPOSIUM ON NONEQUILIBRIUM PROCESSES, PLASMA, COMBUSTION, AND ATMOSPHERIC PHENOMENA. TORUS PRESS, 2020. http://dx.doi.org/10.30826/nepcap9a-13.

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Abstract:
In combustion engines and other fuel-burning devices, during the combustion of hydrocarbon fuels at a temperature of 1000-1400 K, soot is actively formed, deposited on the cold surfaces of the devices, which reduces their service life. At present, much attention is paid to the problems of controlling the amount and size of soot particles formed during combustion. However, the mechanism of soot formation has not yet been fully understood. It is assumed that under combustion conditions, young soot particles are formed by nucleation of aromatic and polyaromatic hydrocarbons (PAHs) with subsequent growth of particles due to the addition of new molecules.
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SZÖCS, V., T. PÁLSZEGI, V. LUKEŠ, A. TORTSCHANOFF, and H. F. KAUFFMANN. "EXCITONIC COUPLING IN BICHROMOPHORIC MOLECULES: CONFORMATIONAL INFORMATION FROM 2D OPTICAL PHOTON ECHO - A THEORETICAL STUDY." In With Foreword by Prof A H Zewail, Nobel Laureate in Chemistry, 1999. WORLD SCIENTIFIC, 2002. http://dx.doi.org/10.1142/9789812777980_0007.

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Reports on the topic "Theoretical Study - Thermochemistry - Molecules"

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Grimes, R. M. Theoretical study of intermolecular energy transfer involving electronically excited molecules: He(/sup 1/S) + H/sub 2/(B /sup 1/. sigma. /sub u//sup +/). [Solution for coupled channel equations]. Office of Scientific and Technical Information (OSTI), November 1986. http://dx.doi.org/10.2172/6751799.

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