Диссертация (1150223), страница 15
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Lee C., Yang W., Parr R. G. Development of the Colle-Salvetti correlation-energyformula into a functional of the electron density // Physical Review B. ‒ 1988. ‒ V. 37.‒ P. 785-789.77. Perdew J. P., Burke K., Ernzerhof M. Generalized Gradient Approximation MadeSimple // Physical Review Letters.
‒ 1996. ‒ V. 77. ‒ P. 3865-3868.78. Becke A. D. Density‐functional thermochemistry. III. The role of exact exchange //The Journal of Chemical Physics. ‒ 1993. ‒ V. 98. ‒ P. 5648-5652.12679. Perdew J. P., Ernzerhof M., Burke K. Rationale for mixing exact exchange withdensity functional approximations // The Journal of Chemical Physics. ‒ 1996. ‒ V. 105.‒ P. 9982-9985.80.
Adamo C., Barone V. Toward reliable density functional methods withoutadjustable parameters: The PBE0 model // The Journal of Chemical Physics. ‒ 1999. ‒V. 110. ‒ P. 6158-6170.81. Eyring H. The Activated Complex in Chemical Reactions // The Journal ofChemical Physics. ‒ 1935. ‒ V. 3. ‒ P. 107-115.82. Wigner E. The transition state method // Transactions of the Faraday Society.
‒1938. ‒ V. 34. ‒ P. 29-41.83. Marcus R. A. Unimolecular Dissociations and Free Radical RecombinationReactions // The Journal of Chemical Physics. ‒ 1952. ‒ V. 20. ‒ P. 359-364.84. Truhlar D. G., Garrett B. C. Variational transition-state theory // Accounts ofChemical Research. ‒ 1980. ‒ V. 13. ‒ P. 440-448.85. Garrett B. C., Truhlar D. G. Generalized transition state theory.
Classicalmechanical theory and applications to collinear reactions of hydrogen molecules // TheJournal of Physical Chemistry. ‒ 1979. ‒ V. 83. ‒ P. 1052-1079.86. Garrett B. C., Truhlar D. G. Improved canonical variational theory for chemicalreaction rates. Classical mechanical theory and applications to collinear reactions // TheJournal of Physical Chemistry. ‒ 1980. ‒ V.
84. ‒ P. 805-812.87. Truhlar D. G. Accuracy of trajectory calculations and transition state theory forthermal rate constants of atom transfer reactions // The Journal of Physical Chemistry. ‒1979. ‒ V. 83. ‒ P. 188-199.88. Truhlar D. G., Garrett B. C. Variational Transition State Theory // Annual Reviewof Physical Chemistry.
‒ 1984. ‒ V. 35. ‒ P. 159-189.89. Garrett B. C., Truhlar D. G. Generalized transition state theory. Bond energy-bondorder method for canonical variational calculations with application to hydrogen atomtransfer reactions // Journal of the American Chemical Society. ‒ 1979. ‒ V. 101. ‒ P.4534-4548.90.
Sharia O., Kuklja M. M. Ab Initio Kinetics of Gas Phase Decomposition Reactions// The Journal of Physical Chemistry A. ‒ 2010. ‒ V. 114. ‒ P. 12656-12661.91. Sharia O., Kuklja M. M. Surface-Enhanced Decomposition Kinetics of MolecularMaterials Illustrated with Cyclotetramethylene-tetranitramine // The Journal of PhysicalChemistry C. ‒ 2012. ‒ V. 116.
‒ P. 11077-11081.12792. Guan Y., Yang B., Qi S., Yi C. Kinetic Modeling of the Free-Radical Process duringthe Initiated Thermal Cracking of Normal Alkanes with 1-Nitropropane as an Initiator //Industrial & Engineering Chemistry Research. ‒ 2011. ‒ V. 50. ‒ P. 9054-9062.93. Zhao L., Ye L., Zhang F., Zhang L. Thermal Decomposition of 1-Pentanol and ItsIsomers: A Theoretical Study // The Journal of Physical Chemistry A. ‒ 2012.
‒ V. 116.‒ P. 9238-9244.94. Sun B., McKee M. L. Evaluating the Role of Triborane(7) As Catalyst in thePyrolysis of Tetraborane(10) // The Journal of Physical Chemistry A. ‒ 2013. ‒ V. 117.‒ P. 9076-9082.95. Akbar Ali M., Violi A. Reaction Pathways for the Thermal Decomposition ofMethyl Butanoate // The Journal of Organic Chemistry. ‒ 2013.
‒ V. 78. ‒ P. 58985908.96. Zhang Y., Chao K., Pan X., Zhang J., Su Z., Wang R. Mechanism and kinetic studyof 3-fluoropropene with hydroxyl radical reaction // Journal of Molecular Graphics andModelling. ‒ 2014. ‒ V. 48. ‒ P. 18-27.97. Yao L., He R. X., Mebel A. M., Lin S. H. On the calculation of the dissociation rateconstant of the water dimer by the ab initio anharmonic RRKM theory // ChemicalPhysics Letters. ‒ 2009.
‒ V. 470. ‒ P. 210-214.98. Yao L., Mebel A. M., Lin S. H. Dissociation Rate Constant of the HydrogenFluoride Dimer by the ab Initio Anharmonic RRKM Theory† // The Journal of PhysicalChemistry A. ‒ 2009. ‒ V. 113. ‒ P. 14664-14669.99. Song D., Su H., Kong F.-a., Lin S.-H. Anharmonic RRKM Calculation for theDissociation of (H2O)2H+ and Its Deuterated Species (D2O)2D+ // The Journal ofPhysical Chemistry A. ‒ 2010. ‒ V.
114. ‒ P. 10217-10224.100. Löwdin P.-O. Quantum Theory of Many-Particle Systems. I. PhysicalInterpretations by Means of Density Matrices, Natural Spin-Orbitals, and ConvergenceProblems in the Method of Configurational Interaction // Physical Review. ‒ 1955. ‒ V.97. ‒ P. 1474-1489.101. Ruedenberg K. The Physical Nature of the Chemical Bond // Reviews of ModernPhysics. ‒ 1962. ‒ V. 34. ‒ P. 326-376.102. Edmiston C., Ruedenberg K.
Localized Atomic and Molecular Orbitals // Reviewsof Modern Physics. ‒ 1963. ‒ V. 35. ‒ P. 457-464.103. Reed A. E., Weinstock R. B., Weinhold F. Natural population analysis // TheJournal of Chemical Physics. ‒ 1985. ‒ V. 83. ‒ P. 735-746.128104. Yin H., Wang D., Valiev M. Hybrid Quantum Mechanical/Molecular MechanicsStudy of the SN2 Reaction of CH3Cl+OH– in Water // The Journal of PhysicalChemistry A.
‒ 2011. ‒ V. 115. ‒ P. 12047-12052.105. Wang D., Valiev M., Garrett B. C. CH2Cl2 + OH− Reaction in Aqueous Solution:A Combined Quantum Mechanical and Molecular Mechanics Study // The Journal ofPhysical Chemistry A. ‒ 2011. ‒ V. 115. ‒ P.
1380-1384.106. Wang T., Yin H., Wang D., Valiev M. Hybrid Quantum Mechanical and MolecularMechanics Study of the SN2 Reaction of CCl4 + OH– in Aqueous Solution: ThePotential of Mean Force, Reaction Energetics, and Rate Constants // The Journal ofPhysical Chemistry A. ‒ 2012. ‒ V. 116. ‒ P. 2371-2376.107. Alberto R., Herrmann W. A., Kiprof P., Baumgaertner F. Multiple bonds betweenmain group elements and transition metals.
95. Synthesis and reactivity ofTcCl(CO)3[P(C6H5)3]2: novel technetium complexes of 1,4,7-triazacyclononane andhydridotris(pyrazolyl)borate // Inorganic Chemistry. ‒ 1992. ‒ V. 31. ‒ P. 895-899.108. Tantirungrotechai Y., Phanasant K., Roddecha S., Surawatanawong P.,Sutthikhum V., Limtrakul J. Scaling factors for vibrational frequencies and zero-pointvibrational energies of some recently developed exchange-correlation functionals //Journal of Molecular Structure: THEOCHEM. ‒ 2006. ‒ V.
760. ‒ P. 189-192.109. Miroslavov A. E., Polotskii Y. S., Gurzhiy V. V., Ivanov A. Y., Lumpov A. A.,Tyupina M. Y., Sidorenko G. V., Tolstoy P. M., Maltsev D. A., Suglobov D. N.Technetium and Rhenium Pentacarbonyl Complexes with C2 and C11 ωIsocyanocarboxylic Acid Esters // Inorganic Chemistry.
‒ 2014. ‒ V. 53. ‒ P. 78617869.110. Miroslavov A. E., Sidorenko G. V., Lumpov A. A., Suglobov D. N., Sizova O. V.,Maltsev D. A., Gurzhiy V. V., Polotskii Y. S. Reaction of technetium hexacarbonylcation with acetonitrile: Kinetics, product structure, DFT calculations // Journal ofOrganometallic Chemistry. ‒ 2012.
‒ V. 720. ‒ P. 1-6..
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