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Статті в журналах з теми "Theoretical Study - Thermochemistry - Molecules"
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.
Повний текст джерелаAllendorf, 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.
Повний текст джерелаAllendorf, 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.
Повний текст джерелаHo, 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.
Повний текст джерелаMelius, 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.
Повний текст джерелаHo, 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.
Повний текст джерелаHO, 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.
Повний текст джерелаRoux, 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.
Повний текст джерелаMatos, 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.
Повний текст джерелаMartin, 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.
Повний текст джерелаДисертації з теми "Theoretical Study - Thermochemistry - Molecules"
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.
Повний текст джерелаAt 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.
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.
Повний текст джерелаHayashi, 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.
Повний текст джерелаHu, 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.
Повний текст джерелаOmoto, Kiyoyuki. "Theoretical Study of Orbital Interactions in Organic Molecules and in Organic Reactions." Kyoto University, 1999. http://hdl.handle.net/2433/181792.
Повний текст джерелаCliment, 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.
Повний текст джерелаEn 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.
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.
Повний текст джерелаSun, 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.
Повний текст джерелаThesis (PhD Doctorate)
Doctor of Philosophy (PhD)
Griffith School of Environment
Science, Environment, Engineering and Technology
Full Text
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.
Повний текст джерелаThis 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
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.
Повний текст джерелаКниги з теми "Theoretical Study - Thermochemistry - Molecules"
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.
Знайти повний текст джерелаNATO 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.
Знайти повний текст джерелаStasiowski, F., Stuart W. Sharpe, and F. A. Stasiowski. Architectural Practice Management Set. Wiley Publishers of Canada, 1993.
Знайти повний текст джерелаЧастини книг з теми "Theoretical Study - Thermochemistry - Molecules"
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.
Повний текст джерелаKorolevich, 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.
Повний текст джерелаBaer, 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.
Повний текст джерелаHuo, 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.
Повний текст джерелаNovoa, 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.
Повний текст джерелаGil, 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.
Повний текст джерелаÖgretir, 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.
Повний текст джерелаHatanaka, 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.
Повний текст джерелаKushkuley, 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.
Повний текст джерелаSuzuki, 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.
Повний текст джерелаТези доповідей конференцій з теми "Theoretical Study - Thermochemistry - Molecules"
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.
Повний текст джерелаGrishanin, 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.
Повний текст джерелаdos 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.
Повний текст джерелаLi, 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.
Повний текст джерелаSavchenkova, 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.
Повний текст джерелаQian, 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.
Повний текст джерелаIchihara, 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.
Повний текст джерелаKono, 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.
Повний текст джерелаSavchenkova, 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.
Повний текст джерелаSZÖCS, 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.
Повний текст джерелаЗвіти організацій з теми "Theoretical Study - Thermochemistry - Molecules"
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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