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Статті в журналах з теми "Theoretical quantum chemistry"
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.
Повний текст джерелаFlick, 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.
Повний текст джерелаDykstra, 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.
Повний текст джерелаW.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.
Повний текст джерелаBarden, 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.
Повний текст джерелаKilina, 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.
Повний текст джерелаMartínez 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.
Повний текст джерелаTermath, 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.
Повний текст джерелаZhang, 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.
Повний текст джерелаLeduc, 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.
Повний текст джерелаДисертації з теми "Theoretical quantum chemistry"
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.
Повний текст джерелаLarsson, 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.
Повний текст джерелаChemical 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.
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.
Повний текст джерелаBassan, 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.
Повний текст джерелаAi, 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.
Повний текст джерелаQC 20110530
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.
Повний текст джерелаVelkov, 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.
Повний текст джерелаWright, 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.
Повний текст джерелаJayatilaka, 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.
Повний текст джерелаRubensson, 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.
Повний текст джерелаКниги з теми "Theoretical quantum chemistry"
1955-, Surján Péter R., Ángyán János 1956-, and Náray-Szabó Gábor, eds. Applied quantum chemistry. Dordrecht: D. Reidel, 1987.
Знайти повний текст джерелаSabin, John R., and Erkki Bra ndas. Advances in quantum chemistry. Amsterdam: Academic Press, 2009.
Знайти повний текст джерелаGreen, N. J. B. Quantum mechanics 1: Foundations. Oxford: Oxford University Press, 1997.
Знайти повний текст джерелаVeszprémi, Tamás. Quantum chemistry: Fundamentals to applications. Dordrecht: Kluwer Academic/Plenum, 1999.
Знайти повний текст джерелаE, House J., ed. Fundamentals of quantum chemistry. 2nd ed. San Diego, Calif: Academic Press, 2004.
Знайти повний текст джерелаPhysical chemistry: Quantum mechanics. New York, NY: Taylor & Francis Group, 2006.
Знайти повний текст джерелаSabin, John R., Sylvio Canuto, and Erkki Brändas. Combining quantum mechanics and molecular mechanics. Edited by ScienceDirect (Online service). London: Academic, 2010.
Знайти повний текст джерелаQuantum nanochemistry. Oakville, ON, Canada: Apple Academic Press, 2016.
Знайти повний текст джерелаThe quantum classical theory. Oxford: Oxford University Press, 2003.
Знайти повний текст джерелаFundamentals of quantum mechanics. San Diego: Academic Press, 1998.
Знайти повний текст джерелаЧастини книг з теми "Theoretical quantum chemistry"
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.
Повний текст джерелаvan 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.
Повний текст джерелаBecker, 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.
Повний текст джерелаRoos, 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.
Повний текст джерелаKendrick, 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.
Повний текст джерелаMiller, 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.
Повний текст джерелаÁngyán, 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.
Повний текст джерелаLaskowski, 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.
Повний текст джерелаKarwowski, 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.
Повний текст джерелаHanna, 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.
Повний текст джерелаТези доповідей конференцій з теми "Theoretical quantum chemistry"
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.
Повний текст джерелаHUPPERT, 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.
Повний текст джерелаZhu, 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.
Повний текст джерелаKhmelevskaia, 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.
Повний текст джерелаMorozov, 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.
Повний текст джерелаSavchenkova, 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.
Повний текст джерелаGuo, 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.
Повний текст джерелаBuehler, 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.
Повний текст джерелаGlaude, 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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