Literatura académica sobre el tema "Thermochemistry - Molecules"
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Artículos de revistas sobre el tema "Thermochemistry - Molecules"
Gu, Geun Ho, Petr Plechac y Dionisios G. Vlachos. "Thermochemistry of gas-phase and surface species via LASSO-assisted subgraph selection". Reaction Chemistry & Engineering 3, n.º 4 (2018): 454–66. http://dx.doi.org/10.1039/c7re00210f.
Texto completoRAGHAVACHARI, KRISHNAN, BORIS STEFANOV y LARRY CURTISS. "Accurate density functional thermochemistry for larger molecules". Molecular Physics 91, n.º 3 (20 de junio de 1997): 555–59. http://dx.doi.org/10.1080/00268979709482745.
Texto completoRAGHAVACHARI, By KRISHNAN, BORIS B. STEFANOV y LARRY A. CURTISS. "Accurate density functional thermochemistry for larger molecules". Molecular Physics 91, n.º 3 (junio de 1997): 555–60. http://dx.doi.org/10.1080/002689797171445.
Texto completoHaworth, Naomi L., Michael B. Sullivan, Angela K. Wilson, Jan M. L. Martin y Leo Radom. "Structures and Thermochemistry of Calcium-Containing Molecules". Journal of Physical Chemistry A 109, n.º 40 (octubre de 2005): 9156–68. http://dx.doi.org/10.1021/jp052889h.
Texto completoBouchoux, Guy, Danielle Leblanc, William Bertrand, Terance B. McMahon, Jan E. Szulejko, Florence Berruyer-Penaud, Otilia Mó y Manuel Yáñez. "Protonation Thermochemistry of Selected Hydroxy- and Methoxycarbonyl Molecules". Journal of Physical Chemistry A 109, n.º 51 (diciembre de 2005): 11851–59. http://dx.doi.org/10.1021/jp054955l.
Texto completoGriller, David, J. A. Martinho Simoes, P. Mulder, B. A. Sim y D. D. M. Wayner. "Unifying the solution thermochemistry of molecules, radicals, and ions". Journal of the American Chemical Society 111, n.º 20 (septiembre de 1989): 7872–76. http://dx.doi.org/10.1021/ja00202a031.
Texto completoBross, David H. y Kirk A. Peterson. "Composite thermochemistry of gas phase U(VI)-containing molecules". Journal of Chemical Physics 141, n.º 24 (28 de diciembre de 2014): 244308. http://dx.doi.org/10.1063/1.4904721.
Texto completoNagy, Balázs, Péter Szakács, József Csontos, Zoltán Rolik, Gyula Tasi y Mihály Kállay. "High-Accuracy Theoretical Thermochemistry of Atmospherically Important Sulfur-Containing Molecules". Journal of Physical Chemistry A 115, n.º 26 (7 de julio de 2011): 7823–33. http://dx.doi.org/10.1021/jp203406d.
Texto completoBarreto, Patr�cia R. P., Alessandra F. A. Vilela y Ricardo Gargano. "Thermochemistry of molecules in the B/F/H/N system". International Journal of Quantum Chemistry 103, n.º 5 (2005): 659–84. http://dx.doi.org/10.1002/qua.20566.
Texto completoKarton, Amir. "A computational chemist's guide to accurate thermochemistry for organic molecules". Wiley Interdisciplinary Reviews: Computational Molecular Science 6, n.º 3 (15 de febrero de 2016): 292–310. http://dx.doi.org/10.1002/wcms.1249.
Texto completoTesis sobre el tema "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.
Texto completoPlatt, 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.
Texto completoPearcy, 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.
Texto completoDearden, 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.
Texto completoHaworth, Naomi Louise. "Quantum Chemical Studies of Thermochemistry, Kinetics and Molecular Structure". Thesis, The University of Sydney, 2003. http://hdl.handle.net/2123/509.
Texto completoHaworth, Naomi Louise. "Quantum Chemical Studies of Thermochemistry, Kinetics and Molecular Structure". University of Sydney. Chemistry, 2003. http://hdl.handle.net/2123/509.
Texto completoBelinassi, 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/.
Texto completoNew 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.
Texto completotext
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.
Texto completoCurtin, Larry Steven. "Doping and anion-exchange thermochemistry of polymeric and crystalline molecular conductors". 1990. http://catalog.hathitrust.org/api/volumes/oclc/22443075.html.
Texto completoTypescript. Vita. eContent provider-neutral record in process. Description based on print version record. Includes bibliographical references.
Libros sobre el tema "Thermochemistry - Molecules"
1963-, Irikura Karl K., Frurip David J, American Chemical Society. Division of Computers in Chemistry. y American Chemical Society Meeting, eds. Computational thermochemistry: Prediction and estimation of molecular thermodynamics. Washington, DC: American Chemical Society, 1998.
Buscar texto completoSimões, J. A. Martinho. Molecular energetics: Condensed-phase thermochemical techniques. Oxford: Oxford University Press, 2008.
Buscar texto completoHowe, 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.
Buscar texto completoKeresü, G. M. Molecular mechanics and conformational analysis in drug design. Oxford: Blackwell Science, 1999.
Buscar texto completoM.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.
Buscar texto completoSilva, 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.
Buscar texto completoM.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.
Buscar texto completoM. 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.
Buscar texto completoMolecular Energetics: Thermochemical Techniques in Solution and Empirical Methods. Oxford University Press, USA, 2008.
Buscar texto completoKeseru, G. M. y I. Kolossvary. Molecular Mechanics and Conformational Analysis in Drug Design. Blackwell Publishing, 1999.
Buscar texto completoCapítulos de libros sobre el tema "Thermochemistry - Molecules"
Bohme, Diethard K. "Growing Molecules with Ion/Molecule Reactions". En Structure/Reactivity and Thermochemistry of Ions, 219–46. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3787-1_10.
Texto completoMcMahon, T. B. "Assignment of Absolute Gas Phase Basicities of Small Molecules". En Structure/Reactivity and Thermochemistry of Ions, 305–20. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3787-1_16.
Texto completoKoch, Wolfram y Helmut Schwarz. "Experimental and Theoretical Studies of Small Organic Dications, Molecules with Highly Remarkable Properties". En Structure/Reactivity and Thermochemistry of Ions, 413–65. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3787-1_21.
Texto completoSteinmetz, Marc, Andreas Hansen, Stephan Ehrlich, Tobias Risthaus y Stefan Grimme. "Accurate Thermochemistry for Large Molecules with Modern Density Functionals". En Topics in Current Chemistry, 1–23. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/128_2014_543.
Texto completoMartin, Jan M. L. "Ab Initio Thermochemistry Beyond Chemical Accuracy for First-and Second-Row Compounds". En 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.
Texto completoBaer, Tomas, Rick Lafleur y Oleg Mazyar. "The Role of Ion Dissociation Dynamics in the Study of Ion and Neutral Thermochemistry". En 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.
Texto completoRogers, Donald W. "Molecular Mechanics in Computational Thermochemistry". En ACS Symposium Series, 119–40. Washington, DC: American Chemical Society, 1998. http://dx.doi.org/10.1021/bk-1998-0677.ch007.
Texto completoThiel, Walter. "Thermochemistry from Semiempirical Molecular Orbital Theory". En ACS Symposium Series, 142–61. Washington, DC: American Chemical Society, 1998. http://dx.doi.org/10.1021/bk-1998-0677.ch008.
Texto completoKraemer, W. P. "AB Initio Studies of Interstellar Molecular Ions". En Structure/Reactivity and Thermochemistry of Ions, 247–60. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3787-1_11.
Texto completoNibbering, Nico M. M. "Organic Ion/Molecule Reactions: Summary of the Panel Discussion". En Structure/Reactivity and Thermochemistry of Ions, 401–12. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3787-1_20.
Texto completoActas de conferencias sobre el tema "Thermochemistry - Molecules"
Gibson, John K. "Thermochemistry of Transuranium Actinide Oxide Molecules Investigated by FTICR-MS". En PLUTONIUM FUTURES - THE SCIENCE: Third Topical Conference on Plutonium and Actinides. AIP, 2003. http://dx.doi.org/10.1063/1.1594541.
Texto completoWelch, Bradley y Richard Dawes. "APPROXIMATIONS FOR HIGH-ACCURACY THEORETICAL THERMOCHEMISTRY". En 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.rj09.
Texto completoWelch, Bradley y Richard Dawes. "A PROTOCOL FOR HIGH-ACCURACY THEORETICAL THERMOCHEMISTRY". En 72nd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2017. http://dx.doi.org/10.15278/isms.2017.wi08.
Texto completoLee, Kelvin y Michael McCarthy. "HIGH ACCURACY THERMOCHEMISTRY AND KINETICS OF THE HCN/HNC SYSTEM". En 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.wl10.
Texto completoFranke, Peter y Gary Douberly. "ROTAMERS OF ISOPRENE: INFRARED SPECTROSCOPY IN HELIUM DROPLETS AND AB INITIO THERMOCHEMISTRY". En 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.rg03.
Texto completoWelch, Bradley, David Bross, Branko Ruscic, Ernesto Quintas Sヌnchez y Richard Dawes. "EVALUATING VPT2 SCHEMES FOR ACCURATE AUTOMATED THERMOCHEMISTRY AND SPECTROSCOPY FOR NON-COVALENT SYSTEMS". En 74th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2019. http://dx.doi.org/10.15278/isms.2019.wd05.
Texto completoJanik, Ireneusz, Ian Carmichael y G. Tripathi. "TRANSIENT RAMAN SPECTRA, STRUCTURE AND THERMOCHEMISTRY OF THE THIOCYANATE DIMER RADICAL ANION IN WATER". En 72nd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2017. http://dx.doi.org/10.15278/isms.2017.fc04.
Texto completoJanik, Ireneusz y G. Tripathi. "TRANSIENT RAMAN SPECTRA, STRUCTURE AND THERMOCHEMISTRY OF THE SELENOCYANATE DIMER RADICAL ANION IN WATER". En 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.fa05.
Texto completoLeavitt, Christopher, Gary Douberly, Caitlyne Shirley, Grant Moody y Paul Raston. "VIBRATIONAL SPECTROSCOPY AND GAS-PHASE THERMOCHEMISTRY OF THE MODEL DIPEPTIDE N-ACETYL GLYCINE METHYL AMIDE". En 69th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.wi13.
Texto completoThomas, Daniel, Gert von Helden, Gerard Meijer, Kim Greis, Maike Lettow, Eike Mucha y Rayoon Chang. "PROBING THE CONFORMATIONAL LANDSCAPE AND THERMOCHEMISTRY OF DINUCLEOTIDE ANIONS VIA HELIUM NANODROPLET INFRARED ACTION SPECTROSCOPY". En 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.tl08.
Texto completoInformes sobre el tema "Thermochemistry - Molecules"
Morse, Michael D. y Peter B. Armentrout. Spectroscopy, Thermochemistry, and Reactivity of Lanthanide and Actinide Molecules. Office of Scientific and Technical Information (OSTI), agosto de 2012. http://dx.doi.org/10.2172/1048544.
Texto completoCole, John, Gabriel da Silva, Joseph W. Bozzelli y 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, septiembre de 2007. http://dx.doi.org/10.21236/ada483181.
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