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Статті в журналах з теми "Thermochemistry - Molecules"
Gu, 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 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 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 джерелаДисертації з теми "Thermochemistry - Molecules"
Lee, Matthew Colin John. "Correlations between MO Eigenvectors and the Thermochemistry of Simple Organic Molecules, Related to Empirical Bond Additivity Schemes." The University of Waikato, 2008. http://hdl.handle.net/10289/2623.
Повний текст джерелаPlatt, Sean P. "Interactions of the Naphthalene Radical Cation with Polar and Unsaturated Molecules in the Gas Phase." VCU Scholars Compass, 2016. http://scholarscompass.vcu.edu/etd/4210.
Повний текст джерелаPearcy, Adam C. "Non-covalent and covalent interactions between phenylacetylene and quinoline radical cations with polar and non-polar molecules in the gas phase." VCU Scholars Compass, 2019. https://scholarscompass.vcu.edu/etd/5990.
Повний текст джерелаDearden, David Vernell Beauchamp Jesse L. Beauchamp Jesse L. "Experimental probes of gas phase ions and molecules : I. Product kinetic energy release measurements as a probe of reaction thermochemistry, dynamics, and chemical structure in systems containing transition metal ions. II. Photoelectron and optical studies of organic transient species /." Diss., Pasadena, Calif. : California Institute of Technology, 1989. http://resolver.caltech.edu/CaltechETD:etd-02082007-130036.
Повний текст джерелаHaworth, Naomi Louise. "Quantum Chemical Studies of Thermochemistry, Kinetics and Molecular Structure." Thesis, The University of Sydney, 2003. http://hdl.handle.net/2123/509.
Повний текст джерелаHaworth, Naomi Louise. "Quantum Chemical Studies of Thermochemistry, Kinetics and Molecular Structure." University of Sydney. Chemistry, 2003. http://hdl.handle.net/2123/509.
Повний текст джерелаBelinassi, Antonio Ricardo. "Estudo da estrutura, ligação, termoquímica e espectroscopia dos sistemas SeI e 1[H, Se, I]." Universidade de São Paulo, 2017. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-15122017-075556/.
Повний текст джерелаNew molecular species HSeI and HISe lying on the 1[H, Se, I] potencial energy surface (PES) as well as the diatomic molecule selenium monoiodide (SeI) were investigated theoretically for the rst time at a high level of theory, CCSD(T)/CBS and SACASSCF/MRCI, respectively. The overall picture of all doublet and quartet (Λ+S) states correlating with the three lowest dissociation channels of the SeI and the associated states provide reliable results to help understand the lack of experimental data on its transitions and to plan the investigation and determination of spectroscopic parameters. Transition probabilities were computed for the transitions X2 - X1, A1 - X1, A2 - X1, and A2 - X2, originated from the spin-forbidden 14Σ- - X 2II system, and the orresponding radiative lifetimes evaluated. The energetic, structural and spectroscopic aspects associated with the stationary points and transition state in the PES 1[H, Se, I] were also characterized, as well as the heat of formation of the isomers. Computations were carried out with the series correlation consistent basis sets (aug-cc-pVnZ-PP) and the results extrapolated to the complete basis set limit. Accounting for core-valence correlation into the wavefunction, and of anharmonic eects on the vibrational frequencies were also explored, making the results of the structural, energetic, and vibrational properties a very reliable source of data for these yet unknown species. The isomer HSeI turned out to be more stable by 42:04 kcal mol-1 than HSeI. These two isomers are separated by a barrier (ΔG#) of 52:35 kcal mol-1. Corrections arising from spin-orbit and scalar relativistic eects were also considered in the evaluation of atomization energies. For SeI, we estimate ΔfH values of 36:87 and 35:16 kcal mol-1 at 0 K and 298:15 K; for HSeI, we had 18:25 and 16:72 kcal mol-1, respectively. In general, we hope that the reliability of the results present in this work can serve as an excellent guide for spectroscopists in the search and characterization of these chemical species still unknown experimentally.
Varner, Mychel Elizabeth. "Theoretical thermochemistry and spectroscopy of weakly bound molecules." Thesis, 2010. http://hdl.handle.net/2152/ETD-UT-2010-08-2056.
Повний текст джерелаtext
Dearden, David Vernell. "Experimental probes of gas phase ions and molecules: I. Product kinetic energy release measurements as a probe of reaction thermochemistry, dynamics, and chemical structure in systems containing transition metal ions. II. Photoelectron and optical studies of organic transient species." Thesis, 1989. https://thesis.library.caltech.edu/554/1/Dearden_dv_1989.pdf.
Повний текст джерелаCurtin, Larry Steven. "Doping and anion-exchange thermochemistry of polymeric and crystalline molecular conductors." 1990. http://catalog.hathitrust.org/api/volumes/oclc/22443075.html.
Повний текст джерелаTypescript. Vita. eContent provider-neutral record in process. Description based on print version record. Includes bibliographical references.
Книги з теми "Thermochemistry - Molecules"
1963-, Irikura Karl K., Frurip David J, American Chemical Society. Division of Computers in Chemistry., and American Chemical Society Meeting, eds. Computational thermochemistry: Prediction and estimation of molecular thermodynamics. Washington, DC: American Chemical Society, 1998.
Знайти повний текст джерелаSimões, J. A. Martinho. Molecular energetics: Condensed-phase thermochemical techniques. Oxford: Oxford University Press, 2008.
Знайти повний текст джерелаHowe, John T. Estimates of thermochemical relaxation lengths behind normal shock waves relevant to manned lunar and Mars return missions, the aeroassist flight experiment, and Mars entry. Moffett Field, Calif: National Aeronautics and Space Administration, Ames Research Center, 1991.
Знайти повний текст джерелаKeresü, G. M. Molecular mechanics and conformational analysis in drug design. Oxford: Blackwell Science, 1999.
Знайти повний текст джерелаM.A.V. Ribeiro Da Silva. Thermochemistry and Its Applications to Chemical and Biochemical Systems: The Thermochemistry of Molecules, Ionic Species and Free Radicals in ... Biochemical Systems. Springer, 2011.
Знайти повний текст джерелаSilva, M. A. V. Ribeiro Da. Thermochemistry and Its Applications to Chemical and Biochemical Systems: The Thermochemistry of Molecules, Ionic Species and Free Radicals in Relation ... Biochemical Systems. Springer, 2007.
Знайти повний текст джерелаM.A.V. Ribeiro Da Silva. Thermochemistry and Its Applications to Chemical and Biochemical Systems: The Thermochemistry of Molecules, Ionic Species and Free Radicals in ... of Chemical and Biochemical Systems. Springer, 2011.
Знайти повний текст джерелаM. A. V. Ribeiro Da Silva. Thermochemistry and Its Applications to Chemical and Biochemical Systems: The Thermochemistry of Molecules, Ionic Species and Free Radicals in Relation to the Understanding of Chemical and Biochemical Systems. Springer, 2012.
Знайти повний текст джерелаMolecular Energetics: Thermochemical Techniques in Solution and Empirical Methods. Oxford University Press, USA, 2008.
Знайти повний текст джерелаKeseru, G. M., and I. Kolossvary. Molecular Mechanics and Conformational Analysis in Drug Design. Blackwell Publishing, 1999.
Знайти повний текст джерелаЧастини книг з теми "Thermochemistry - Molecules"
Bohme, Diethard K. "Growing Molecules with Ion/Molecule Reactions." In Structure/Reactivity and Thermochemistry of Ions, 219–46. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3787-1_10.
Повний текст джерелаMcMahon, T. B. "Assignment of Absolute Gas Phase Basicities of Small Molecules." In Structure/Reactivity and Thermochemistry of Ions, 305–20. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3787-1_16.
Повний текст джерелаKoch, 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 джерелаSteinmetz, Marc, Andreas Hansen, Stephan Ehrlich, Tobias Risthaus, and Stefan Grimme. "Accurate Thermochemistry for Large Molecules with Modern Density Functionals." In Topics in Current Chemistry, 1–23. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/128_2014_543.
Повний текст джерелаMartin, Jan M. L. "Ab Initio Thermochemistry Beyond Chemical Accuracy for First-and Second-Row Compounds." In Energetics of Stable Molecules and Reactive Intermediates, 373–415. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4671-5_17.
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 джерелаRogers, Donald W. "Molecular Mechanics in Computational Thermochemistry." In ACS Symposium Series, 119–40. Washington, DC: American Chemical Society, 1998. http://dx.doi.org/10.1021/bk-1998-0677.ch007.
Повний текст джерелаThiel, Walter. "Thermochemistry from Semiempirical Molecular Orbital Theory." In ACS Symposium Series, 142–61. Washington, DC: American Chemical Society, 1998. http://dx.doi.org/10.1021/bk-1998-0677.ch008.
Повний текст джерелаKraemer, W. P. "AB Initio Studies of Interstellar Molecular Ions." In Structure/Reactivity and Thermochemistry of Ions, 247–60. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3787-1_11.
Повний текст джерелаNibbering, Nico M. M. "Organic Ion/Molecule Reactions: Summary of the Panel Discussion." In Structure/Reactivity and Thermochemistry of Ions, 401–12. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3787-1_20.
Повний текст джерелаТези доповідей конференцій з теми "Thermochemistry - Molecules"
Gibson, John K. "Thermochemistry of Transuranium Actinide Oxide Molecules Investigated by FTICR-MS." In PLUTONIUM FUTURES - THE SCIENCE: Third Topical Conference on Plutonium and Actinides. AIP, 2003. http://dx.doi.org/10.1063/1.1594541.
Повний текст джерелаWelch, Bradley, and Richard Dawes. "APPROXIMATIONS FOR HIGH-ACCURACY THEORETICAL THERMOCHEMISTRY." In 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.rj09.
Повний текст джерелаWelch, Bradley, and Richard Dawes. "A PROTOCOL FOR HIGH-ACCURACY THEORETICAL THERMOCHEMISTRY." In 72nd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2017. http://dx.doi.org/10.15278/isms.2017.wi08.
Повний текст джерелаLee, Kelvin, and Michael McCarthy. "HIGH ACCURACY THERMOCHEMISTRY AND KINETICS OF THE HCN/HNC SYSTEM." In 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.wl10.
Повний текст джерелаFranke, Peter, and Gary Douberly. "ROTAMERS OF ISOPRENE: INFRARED SPECTROSCOPY IN HELIUM DROPLETS AND AB INITIO THERMOCHEMISTRY." In 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.rg03.
Повний текст джерелаWelch, Bradley, David Bross, Branko Ruscic, Ernesto Quintas Sヌnchez, and Richard Dawes. "EVALUATING VPT2 SCHEMES FOR ACCURATE AUTOMATED THERMOCHEMISTRY AND SPECTROSCOPY FOR NON-COVALENT SYSTEMS." In 74th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2019. http://dx.doi.org/10.15278/isms.2019.wd05.
Повний текст джерелаJanik, Ireneusz, Ian Carmichael, and G. Tripathi. "TRANSIENT RAMAN SPECTRA, STRUCTURE AND THERMOCHEMISTRY OF THE THIOCYANATE DIMER RADICAL ANION IN WATER." In 72nd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2017. http://dx.doi.org/10.15278/isms.2017.fc04.
Повний текст джерелаJanik, Ireneusz, and G. Tripathi. "TRANSIENT RAMAN SPECTRA, STRUCTURE AND THERMOCHEMISTRY OF THE SELENOCYANATE DIMER RADICAL ANION IN WATER." In 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.fa05.
Повний текст джерелаLeavitt, Christopher, Gary Douberly, Caitlyne Shirley, Grant Moody, and Paul Raston. "VIBRATIONAL SPECTROSCOPY AND GAS-PHASE THERMOCHEMISTRY OF THE MODEL DIPEPTIDE N-ACETYL GLYCINE METHYL AMIDE." In 69th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.wi13.
Повний текст джерелаThomas, Daniel, Gert von Helden, Gerard Meijer, Kim Greis, Maike Lettow, Eike Mucha, and Rayoon Chang. "PROBING THE CONFORMATIONAL LANDSCAPE AND THERMOCHEMISTRY OF DINUCLEOTIDE ANIONS VIA HELIUM NANODROPLET INFRARED ACTION SPECTROSCOPY." In 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.tl08.
Повний текст джерелаЗвіти організацій з теми "Thermochemistry - Molecules"
Morse, Michael D., and Peter B. Armentrout. Spectroscopy, Thermochemistry, and Reactivity of Lanthanide and Actinide Molecules. Office of Scientific and Technical Information (OSTI), August 2012. http://dx.doi.org/10.2172/1048544.
Повний текст джерелаCole, John, Gabriel da Silva, Joseph W. Bozzelli, and William Anderson. Thermochemistry and Kinetics for Designer Molecules Additives to Energetic Materials for Improved Performance: Thermal Generation of Hydrazine. Fort Belvoir, VA: Defense Technical Information Center, September 2007. http://dx.doi.org/10.21236/ada483181.
Повний текст джерела