Статті в журналах з теми "Thermochemistry of Molecules and Processes"
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Pilling, S., G. A. Carvalho, H. A. de Abreu, B. R. L. Galvão, C. H. da Silveira, and M. S. Mateus. "Understanding the Molecular Kinetics and Chemical Equilibrium Phase of Frozen CO during Bombardment by Cosmic Rays by Employing the PROCODA Code." Astrophysical Journal 952, no. 1 (July 1, 2023): 17. http://dx.doi.org/10.3847/1538-4357/acdb4a.
Повний текст джерелаMarques, Esteban A., Stefan De Gendt, Geoffrey Pourtois, and Michiel J. van Setten. "Benchmarking First-Principles Reaction Equilibrium Composition Prediction." Molecules 28, no. 9 (April 22, 2023): 3649. http://dx.doi.org/10.3390/molecules28093649.
Повний текст джерелаCipriani, Maicol, and Oddur Ingólfsson. "HF Formation through Dissociative Electron Attachment—A Combined Experimental and Theoretical Study on Pentafluorothiophenol and 2-Fluorothiophenol." International Journal of Molecular Sciences 23, no. 5 (February 23, 2022): 2430. http://dx.doi.org/10.3390/ijms23052430.
Повний текст джерелаHoyermann, Karlheinz, and Johann Seeba. "A direct study of the reaction of benzyl radicals with molecular oxygen: Kinetics and thermochemistry." Symposium (International) on Combustion 25, no. 1 (January 1994): 851–58. http://dx.doi.org/10.1016/s0082-0784(06)80719-8.
Повний текст джерелаMachado, Hugo G., Flávio O. Sanches-Neto, Nayara D. Coutinho, Kleber C. Mundim, Federico Palazzetti, and Valter H. Carvalho-Silva. "“Transitivity”: A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena." Molecules 24, no. 19 (September 25, 2019): 3478. http://dx.doi.org/10.3390/molecules24193478.
Повний текст джерелаRAGHAVACHARI, KRISHNAN, BORIS STEFANOV, and LARRY CURTISS. "Accurate density functional thermochemistry for larger molecules." Molecular Physics 91, no. 3 (June 20, 1997): 555–59. http://dx.doi.org/10.1080/00268979709482745.
Повний текст джерелаRAGHAVACHARI, By KRISHNAN, BORIS B. STEFANOV, and LARRY A. CURTISS. "Accurate density functional thermochemistry for larger molecules." Molecular Physics 91, no. 3 (June 1997): 555–60. http://dx.doi.org/10.1080/002689797171445.
Повний текст джерелаHaworth, Naomi L., Michael B. Sullivan, Angela K. Wilson, Jan M. L. Martin, and Leo Radom. "Structures and Thermochemistry of Calcium-Containing Molecules." Journal of Physical Chemistry A 109, no. 40 (October 2005): 9156–68. http://dx.doi.org/10.1021/jp052889h.
Повний текст джерелаBouchoux, Guy, Danielle Leblanc, William Bertrand, Terance B. McMahon, Jan E. Szulejko, Florence Berruyer-Penaud, Otilia Mó, and Manuel Yáñez. "Protonation Thermochemistry of Selected Hydroxy- and Methoxycarbonyl Molecules." Journal of Physical Chemistry A 109, no. 51 (December 2005): 11851–59. http://dx.doi.org/10.1021/jp054955l.
Повний текст джерелаGriller, David, J. A. Martinho Simoes, P. Mulder, B. A. Sim, and D. D. M. Wayner. "Unifying the solution thermochemistry of molecules, radicals, and ions." Journal of the American Chemical Society 111, no. 20 (September 1989): 7872–76. http://dx.doi.org/10.1021/ja00202a031.
Повний текст джерелаBross, David H., and Kirk A. Peterson. "Composite thermochemistry of gas phase U(VI)-containing molecules." Journal of Chemical Physics 141, no. 24 (December 28, 2014): 244308. http://dx.doi.org/10.1063/1.4904721.
Повний текст джерелаGu, Geun Ho, Petr Plechac, and Dionisios G. Vlachos. "Thermochemistry of gas-phase and surface species via LASSO-assisted subgraph selection." Reaction Chemistry & Engineering 3, no. 4 (2018): 454–66. http://dx.doi.org/10.1039/c7re00210f.
Повний текст джерелаNagy, Balázs, Péter Szakács, József Csontos, Zoltán Rolik, Gyula Tasi, and Mihály Kállay. "High-Accuracy Theoretical Thermochemistry of Atmospherically Important Sulfur-Containing Molecules." Journal of Physical Chemistry A 115, no. 26 (July 7, 2011): 7823–33. http://dx.doi.org/10.1021/jp203406d.
Повний текст джерелаBarreto, Patr�cia R. P., Alessandra F. A. Vilela, and Ricardo Gargano. "Thermochemistry of molecules in the B/F/H/N system." International Journal of Quantum Chemistry 103, no. 5 (2005): 659–84. http://dx.doi.org/10.1002/qua.20566.
Повний текст джерелаKarton, Amir. "A computational chemist's guide to accurate thermochemistry for organic molecules." Wiley Interdisciplinary Reviews: Computational Molecular Science 6, no. 3 (February 15, 2016): 292–310. http://dx.doi.org/10.1002/wcms.1249.
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 джерелаZachariah, Michael R., and Carl F. Melius. "Theoretical Calculation of Thermochemistry for Molecules in the Si−P−H System." Journal of Physical Chemistry A 101, no. 5 (January 1997): 913–18. http://dx.doi.org/10.1021/jp9617377.
Повний текст джерелаRamabhadran, Raghunath O., and Krishnan Raghavachari. "Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy." Journal of Chemical Theory and Computation 7, no. 7 (June 24, 2011): 2094–103. http://dx.doi.org/10.1021/ct200279q.
Повний текст джерелаRaghavachari, Krishnan, Boris B. Stefanov, and Larry A. Curtiss. "Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies." Journal of Chemical Physics 106, no. 16 (April 22, 1997): 6764–67. http://dx.doi.org/10.1063/1.473659.
Повний текст джерелаNagy, Balázs, Péter Szakács, József Csontos, Zoltán Rolik, Gyula Tasi, and Mihály Kállay. "Correction to “High-Accuracy Theoretical Thermochemistry of Atmospherically Important Sulfur-Containing Molecules”." Journal of Physical Chemistry A 117, no. 24 (June 7, 2013): 5220. http://dx.doi.org/10.1021/jp405361p.
Повний текст джерелаIshikawa, Atsushi, Masahiro Kamata, and Hiromi Nakai. "Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules." Chemical Physics Letters 655-656 (July 2016): 103–9. http://dx.doi.org/10.1016/j.cplett.2016.05.041.
Повний текст джерелаAllendorf, 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 джерелаPople, John A., Brian T. Luke, Michael J. Frisch, and J. Stephen Binkley. "Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl)." Journal of Physical Chemistry 89, no. 11 (May 1985): 2198–203. http://dx.doi.org/10.1021/j100257a013.
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 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 джерелаGheorghe, Daniela, Ana Neacsu, and Stefan Perisanu. "Thermochemistry of Eight Membered Ring Hydrocarbons. The Enthalpy of Formation of Cyclooctane." Revista de Chimie 71, no. 3 (January 1, 2001): 507–15. http://dx.doi.org/10.37358/rc.20.3.8025.
Повний текст джерелаHarvey, Jean-Philippe, Francis Lebreux-Desilets, Jeanne Marchand, Kentaro Oishi, Anya-Fettouma Bouarab, Christian Robelin, Aimen E. Gheribi, and Arthur D. Pelton. "On the Application of the FactSage Thermochemical Software and Databases in Materials Science and Pyrometallurgy." Processes 8, no. 9 (September 15, 2020): 1156. http://dx.doi.org/10.3390/pr8091156.
Повний текст джерелаGOLOVIN, A. V., D. A. PONOMAREV, and V. V. TAKHISTOV. "THERMOCHEMISTRY OF ORGANIC, HETEROORGANIC, AND INORGANIC MOLECULES AND THEIR FRAGMENTS: "QUANTUM-CHEMICAL CALCULATIONS OF THERMOCHEMICAL PARAMETERS: MOLECULES AND THEIR FRAGMENTS"." Journal of Theoretical and Computational Chemistry 09, supp01 (January 2010): 125–53. http://dx.doi.org/10.1142/s0219633610005529.
Повний текст джерелаBogdan, Diana, and Valer Tosa. "Processes in Isotopes and Molecules." Journal of Physics: Conference Series 182 (July 1, 2009): 011001. http://dx.doi.org/10.1088/1742-6596/182/1/011001.
Повний текст джерелаvan Dishoeck, Ewine F. "Photodissociation Processes of Astrophysical Molecules." Symposium - International Astronomical Union 120 (1987): 51–65. http://dx.doi.org/10.1017/s0074180900153793.
Повний текст джерелаLetokhov, V. S. "Infrared multiphoton processes in molecules." Applied Physics B Photophysics and Laser Chemistry 47, no. 3 (November 1988): 207. http://dx.doi.org/10.1007/bf00697338.
Повний текст джерелаNavrotsky, Alexandra. "Thermochemistry of New, Technologically Important Inorganic Materials." MRS Bulletin 22, no. 5 (May 1997): 35–41. http://dx.doi.org/10.1557/s0883769400033182.
Повний текст джерелаOttonello, G., and M. Vetuschi Zuccolini. "Ab initio thermochemistry of some geochemically relevant molecules in the system Cr-O-H-Cl." Geochimica et Cosmochimica Acta 69, no. 14 (July 2005): 3505–18. http://dx.doi.org/10.1016/j.gca.2005.02.012.
Повний текст джерелаLago, A. F., and Tomas Baer. "Dissociation dynamics and thermochemistry of chloroform and tetrachloroethane molecules studied by threshold photoelectron photoion coincidence." International Journal of Mass Spectrometry 252, no. 1 (May 2006): 20–25. http://dx.doi.org/10.1016/j.ijms.2006.01.013.
Повний текст джерелаHarkins, Robin P., Christopher J. Cramer, and Wayne L. Gladfelter. "Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes." Journal of Physical Chemistry A 123, no. 7 (February 12, 2019): 1451–60. http://dx.doi.org/10.1021/acs.jpca.8b12072.
Повний текст джерелаIzato, Yu-ichiro, Akira Matsugi, Mitsuo Koshi, and Atsumi Miyake. "A simple heuristic approach to estimate the thermochemistry of condensed-phase molecules based on the polarizable continuum model." Physical Chemistry Chemical Physics 21, no. 35 (2019): 18920–29. http://dx.doi.org/10.1039/c9cp03226f.
Повний текст джерелаHEINE, BARBARA. "Fast transfer processes in organic molecules†." International Journal of Electronics 70, no. 3 (March 1991): 505–8. http://dx.doi.org/10.1080/00207219108921301.
Повний текст джерелаBOHR, HENRIK, PER GREISEN, and BARRY MALIC. "EXCITED STATE PROCESSES IN PHOTOSYNTHESIS MOLECULES." International Journal of Modern Physics B 22, no. 25n26 (October 20, 2008): 4617–26. http://dx.doi.org/10.1142/s0217979208050371.
Повний текст джерелаHill, S. M., P. J. Milla, T. Caseseca, and R. Mirakian. "Cell adhesion molecules in enteropathic processes." Pediatric Research 27, no. 5 (May 1990): 531. http://dx.doi.org/10.1203/00006450-199005000-00033.
Повний текст джерелаSieck, L. Wayne. "Thermochemistry of solvation of sulfur hexafluoride monoanion by simple polar organic molecules in the vapor phase." Journal of Physical Chemistry 90, no. 25 (December 1986): 6684–87. http://dx.doi.org/10.1021/j100283a018.
Повний текст джерелаGong, Liangfa, Qianshu Li, Wenguo Xu, Yaoming Xie, and Henry F. Schaefer. "Novel Interhalogen Molecules: Structures, Thermochemistry, and Electron Affinities of Dibromine Fluorides Br2Fn/Br2Fn-(n= 1−6)." Journal of Physical Chemistry A 108, no. 16 (April 2004): 3598–614. http://dx.doi.org/10.1021/jp031311+.
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 джерелаHolmes, John L., Karl J. Jobst, and Johan K. Terlouw. "Small (Poly)Unsaturated Oxygen Containing Ions and Molecules: A Brief Assessment of Their Thermochemistry Based on Computational Chemistry." European Journal of Mass Spectrometry 15, no. 2 (April 2009): 261–73. http://dx.doi.org/10.1255/ejms.959.
Повний текст джерелаPoon, Clement, and Paul M. Mayer. "Electron-spin conservation and methyl-substitution effects on bonds in closed- and open-shell systems A G3 ab initio study of small boron-containing molecules and radicals." Canadian Journal of Chemistry 80, no. 1 (January 1, 2002): 25–30. http://dx.doi.org/10.1139/v01-185.
Повний текст джерелаAbdel-Halim, Hamzeh M., and Sawsan M. Jaafreh. "Reaction Rate Constants from Classical Trajectories of Atom-Diatomic Molecule Collisions." Zeitschrift für Naturforschung A 63, no. 3-4 (April 1, 2008): 159–69. http://dx.doi.org/10.1515/zna-2008-3-408.
Повний текст джерелаSimonnet, M., J. F. Domgin, J. Lehmann, and P. Gardin. "Numerical Tool Coupling Fluid Dynamics and Thermochemistry to Predict and to Optimize Deoxidation Processes." BHM Berg- und Hüttenmännische Monatshefte 152, no. 11 (November 2007): 350–54. http://dx.doi.org/10.1007/s00501-007-0327-4.
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