Bibliografie tematiche / Potential energy surfaces – Congresses

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Letteratura scientifica selezionata sul tema "Potential energy surfaces – Congresses"

Autore: Grafiati
Pubblicato: 29 luglio 2024
Ultima modifica: 31 luglio 2025

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Articoli di riviste sul tema "Potential energy surfaces – Congresses"

1

Moore, C. E., Allan Banks, and H. H. Jaffe. "Potential energy surfaces." Journal of Chemical Education 64, no. 5 (1987): 395. http://dx.doi.org/10.1021/ed064p395.

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Tonge, Kenneth H. "Potential energy surfaces." Journal of Chemical Education 65, no. 1 (1988): 65. http://dx.doi.org/10.1021/ed065p65.

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Gale, J. "Potential Energy Surfaces." EPJ Web of Conferences 14 (2011): 02002. http://dx.doi.org/10.1051/epjconf/20111402002.

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Wu, Yudong, Jeffrey D. Schmitt, and Roberto Car. "Mapping potential energy surfaces." Journal of Chemical Physics 121, no. 3 (2004): 1193–200. http://dx.doi.org/10.1063/1.1765651.

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Topaler, Maria S., Donald G. Truhlar, Xiao Yan Chang, Piotr Piecuch, and John C. Polanyi. "Potential energy surfaces of NaFH." Journal of Chemical Physics 108, no. 13 (1998): 5349–77. http://dx.doi.org/10.1063/1.475344.

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Qu, Chen, Qi Yu, and Joel M. Bowman. "Permutationally Invariant Potential Energy Surfaces." Annual Review of Physical Chemistry 69, no. 1 (2018): 151–75. http://dx.doi.org/10.1146/annurev-physchem-050317-021139.

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Fernández, Ariel. "Homology of Potential Energy Surfaces." Zeitschrift für Naturforschung A 41, no. 9 (1986): 1118–22. http://dx.doi.org/10.1515/zna-1986-0905.

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It is shown that all the adjacency relations for the basins of attraction of stable chemical species and transition states can be derived from the topology of the pattern of intrinsic-reaction-coordinate- and-separatix trajectories in the nuclear configuration space.The results are applied to thermal [1,3] sigmatropic rearrangements and they show that even the symmetry-forbidden path proceeds concertedly. The corresponding homological formulas giving the adjacency relations are derived.
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Fernandez, G. M., J. A. Sordo, and T. L. Sordo. "Analysis of potential energy surfaces." Journal of Chemical Education 65, no. 8 (1988): 665. http://dx.doi.org/10.1021/ed065p665.

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Tan, Hang, Muzhen Liao, and K. Balasubramanian. "Potential energy surfaces of RuCO." Chemical Physics Letters 284, no. 1-2 (1998): 1–5. http://dx.doi.org/10.1016/s0009-2614(97)01370-5.

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Tan, Hang, Muzhen Liao, and K. Balasubramanian. "Potential energy surfaces of OsCO." Chemical Physics Letters 290, no. 4-6 (1998): 458–64. http://dx.doi.org/10.1016/s0009-2614(98)00536-3.

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Tesi sul tema "Potential energy surfaces – Congresses"

1

Maslen, Paul E. "Anharmonic potential energy surfaces." Thesis, University of Cambridge, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240073.

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Mort, Steven P. "Potential energy surfaces for SiH←2+." Thesis, University of Bristol, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240482.

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Bholoa, Ajeevsing. "Potential energy surfaces using neural networks." Thesis, Loughborough University, 2006. https://dspace.lboro.ac.uk/2134/35257.

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A neural network is developed to fit a potential energy surface of silicon derived from Frauenheim tight-binding data for silicon. The tight-binding method retains the essentials of quantum mechanics for electronic structure calculations but is faster to calculate than a full ab initio model. The development of the neural network potential energy surface was carried out by a progressive refinement of the design parameters. The refinement of the models went hand in hand with the difficulty encountered in developing a transferable network potential. Both equilibrium and non-equilibrium parts of
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4

Merritt, Jeremy Miles Baer Tomas. "Spectroscopic probes of reactive potential energy surfaces." Chapel Hill, N.C. : University of North Carolina at Chapel Hill, 2006. http://dc.lib.unc.edu/u?/etd,385.

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Thesis (Ph. D.)--University of North Carolina at Chapel Hill, 2006.<br>Title from electronic title page (viewed Oct. 10, 2007). "... in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Department of Chemistry." Discipline: Chemistry; Department/School: Chemistry.
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Rempe, Susan Lynne Beamis. "Potential energy surfaces for vibrating hexatomic molecules /." Thesis, Connect to this title online; UW restricted, 1998. http://hdl.handle.net/1773/8536.

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Howson, Joanna M. M. "Obtaining potential energy surfaces of Van der Waals molecules." Thesis, Durham University, 1999. http://etheses.dur.ac.uk/4488/.

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Two different methods were used to obtain a potential energy surface for the Arco molecule. One involved choosing a functional form for the repulsion and dispersion energies whose parameters were determined by a fit to experimental data. A physically justified potential that agreed with experiment could not be obtained. The other method was based on calculating ab initio interaction energies at different configurations of the molecule and interpolating between them. The resulting surface was scaled in the energy and the co-ordinates. Improved agreement was achieved for most observed bound stat
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Kain, Jacqueline Sophie. "Constructing ab initio and empirical potential energy surfaces for water." Thesis, University College London (University of London), 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.248404.

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Craven, W. A. "Potential energy surfaces and molecular dynamics of sulphur-oxygen systems." Thesis, University of Sussex, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.372715.

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Chen, Yizhou. "Adhesion of Spider Glue on Different Surface Energy and Surface Potential Surfaces." University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1462227997.

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Reeves, Christopher Thomas. "Kinetics and dynamics of adsorption on single crystal semiconductor and metal surfaces." Access restricted to users with UT Austin EID Full text (PDF) from UMI/Dissertation Abstracts International, 2001. http://wwwlib.umi.com/cr/utexas/fullcit?p3035962.

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Libri sul tema "Potential energy surfaces – Congresses"

1

Mariapfarr Workshop in Theoretical Chemistry (1996). Potential energy surfaces: Proceedings of the Mariapfarr Workshop in Theoretical Chemistry. Springer, 1999.

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2

Sax, Alexander F., ed. Potential Energy Surfaces. Springer Berlin Heidelberg, 1999. http://dx.doi.org/10.1007/978-3-642-46879-7.

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Hoffmann, Mark R., and Kenneth G. Dyall, eds. Low-Lying Potential Energy Surfaces. American Chemical Society, 2002. http://dx.doi.org/10.1021/bk-2002-0828.

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Law, Mark M. Fitting molecular potential energy surfaces. Collaborative Computational Project on Heavy Particle Dynamics (CCP6), 1993.

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5

1958-, Hoffmann Mark R., Dyall Kenneth G. 1955-, American Chemical Society. Division of Physical Chemistry, and American Chemical Society Meeting, eds. Low-lying potential energy surfaces. American Chemical Society, 2002.

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6

Heidrich, D., W. Kliesch, and W. Quapp. Properties of Chemically Interesting Potential Energy Surfaces. Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-93499-5.

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Heidrich, D. Properties of chemically interesting potential energy surfaces. Springer-Verlag, 1991.

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Wales, David J. Energy landscapes. Cambridge University Press, 2003.

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9

Abrahamsson, Erik. Atom-diatom scattering: From potential energy surfaces to rate constants. Department of Chemistry, University of Gothenburg, 2008.

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Stallcop, James R. Ab initio potential-energy surfaces and electron-spin-exchange cross sections for H-O₂ interactions. National Aeronautics and Space Administration, 1996.

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Capitoli di libri sul tema "Potential energy surfaces – Congresses"

1

Krappe, Hans J., and Krzysztof Pomorski. "Potential-Energy Surfaces." In Theory of Nuclear Fission. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-23515-3_2.

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Sutin, N. "Potential-Energy Surfaces." In Inorganic Reactions and Methods. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470145302.ch13.

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Searles, Debra J., and Ellak I. von Nagy-Felsobuki. "Discrete Potential Energy Surfaces." In Lecture Notes in Chemistry. Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-662-05561-8_3.

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Schatz, George C. "Fitting Potential Energy Surfaces." In Lecture Notes in Chemistry. Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-642-57051-3_2.

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Mills, I. M. "Potential Energy Surfaces and Vibrational Anharmonicity." In Recent Experimental and Computational Advances in Molecular Spectroscopy. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1974-0_5.

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Carpenter, Barry K. "Potential Energy Surfaces and Reaction Dynamics." In Reactive Intermediate Chemistry. John Wiley & Sons, Inc., 2005. http://dx.doi.org/10.1002/0471721492.ch21.

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Balint-Kurti, G. G. "Potential Energy Surfaces for Chemical Reactions." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470143827.ch4.

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Minkin, Vladimir I., Boris Ya Simkin, and Ruslan M. Minyaev. "Potential Energy Surfaces of Chemical Reactions." In Quantum Chemistry of Organic Compounds. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-75679-5_1.

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Collins, Michael A. "Molecular Potential Energy Surfaces by Interpolation." In Lecture Notes in Computer Science. Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/3-540-44864-0_17.

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Murrell, J. N. "Accuracy and Availability of Potential Energy Surfaces." In Selectivity in Chemical Reactions. Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-3047-6_21.

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Atti di convegni sul tema "Potential energy surfaces – Congresses"

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Xu, Zhongming, and Ping Huang. "Calculating Friction Force by the Variation of Potential on the Contact Surfaces During Sliding." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-80556.

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Abstract (sommario):
In the present paper, a method based on energy dissipation mechanism of the Independent Oscillator Model is used to calculate friction force and friction coefficient of two flat surfaces with a relative motion. The method is simplified to calculate friction work by the potential change of contact surfaces during sliding, which can be gained by a universal adhesive energy function. The results reveal the relationships between friction force and parameters of a tribo-system such as surface energy and microstructure of interfacial material. The numerical solutions of the known experimental data a
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2

Bunin, I., and N. Anashkina. "High-power nanosecond electromagnetic pulses and dielectric barrier discharge in air consequences on structural and structure sensitive properties of ilmenite surface." In 8th International Congress on Energy Fluxes and Radiation Effects. Crossref, 2022. http://dx.doi.org/10.56761/efre2022.c3-p-004001.

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The paper presents the results of experimental studies on the influence of two types of nonequilibrium electrical discharges (high-power nanosecond electromagnetic pulse (HPEMP) and dielectric barrier discharges (DBD) in air at atmospheric pressure) have on the surface morphology, microhardness, and physicochemical properties of natural ilmenite (Juina deposit of Brazil). Scanning electron microscopy (SEM-EDX), Fourier-transform infrared spectroscopy (FTIR), microhardness testing, contact angles of surface wetting, and streaming potentials are used to examine the morphology, defects, chemical
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Baek, Kyung-Lok, and Sang-Beom Shin. "Predictive Method of Initial Shapes for Doubly Curved Ship Hull Plates by the Minimum Potential Energy Method." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-67162.

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The purpose of this study is to design the initial shape of doubly curved hull surfaces. In this paper, the development method of the hull surfaces was suggested by minimizing potential energy between initial and final shapes. In order to do this, the values of strains and stresses were defined through finite element analysis and genetic algorithm was used to estimate the initial shape which is the state of minimum potential energy. Validity of the prediction method was verified by comparing the estimated contour lengths with those obtained by the commercial software for sheet metal forming. I
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Xue, Qunji, Bo Yu, Feng Zhou, Ping Gao, Yongmin Liang, and Weimin Liu. "Ionic Liquid Thin Films: Potential Solution to Lubricate Miniaturized Devices." In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-63441.

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The tribological properties of ultra-thin ionic liquid films (IL films) were evaluated using a Universal Micro-tribometer-2MT tester. The morphologies of the wear tracks of the films and the counterpart surfaces were examined using a JEM-1200EX scanning electron microscope (SEM) equipped with a Kevex energy dispersive X-ray analyzer (EDXA) attachment. It was found that the tribological performances of IL films were closely related to the chemical characteristics of the substrate surfaces. The films of vinyl group functionalized ionic liquids on hydroxylated substrate and vinyl group modified s
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Kim, Young Won, Semih Akin, Martin Byung-Guk Jun, and John W. Sutherland. "Cold Spray-Produced Functional Surfaces for Triboelectric Nanogenerators." In ASME 2024 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2024. https://doi.org/10.1115/imece2024-145320.

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Abstract Triboelectric nanogenerators (TENGs) are cutting-edge energy harvesting devices to convert abundant mechanical energy sources into electrical power. High-throughput manufacturing of triboelectric surfaces with improved performance and reliability is the key for the large-scale deployment of TENG technology. In the present study, the cold spray (CS) particle deposition technique is employed to fabricate functional surface structures to realize TENGs and smart sensors. Both soft (e.g., tin) and hard (e.g., copper) micron-scale particles are deposited on the target substrates to create t
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Cipollone, Roberto, Giuseppe Bianchi, and Giulio Contaldi. "Sliding Vane Rotary Compressor Energy Optimization." In ASME 2012 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/imece2012-85955.

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The reduction of the electrical energy for producing compressed air gives an important contribution to the overall energy saving in the industrial context. Among the different technologies, Sliding Vane Rotary Compressors (SVRC) demonstrate unforeseen potential in terms of energy saving due to some intrinsic features specifically related to this machine. One of the most important contribution is given by cooling the air during compression; this could be achieved by a proper oil injection conceived for this purpose. A mathematical model describing the oil injection process is presented in this
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Fialkova, Svitlana, Honglin Zhang, Zhigang Xu, and Jagannathan Sankar. "Effect of Sample Preparation on Volta Potential Measurements of Plastically Deformed Mg-Al Alloys." In ASME 2019 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/imece2019-11783.

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Abstract The low corrosion resistance of Mg alloys is the major challenge that slows down the actual application of these lightweight materials. Magnesium has a more negative standard reduction potential than common alloying elements — aluminum and zinc. The formation of local galvanic couples was reported in AZ31-AZ91 alloys due to precipitation of secondary phases, and it was suggested that these galvanic couples provided initiation sites for localized pitting corrosion. Scanning Kelvin probe force microscopy (SKPFM) technique is a precise tool to study the Volta potential distribution on su
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Ozkan, Altan, and Halil Berberoglu. "Adhesion of Chlorella vulgaris on Hydrophilic and Hydrophobic Surfaces." In ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-64133.

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This experimental study reports the adhesion rate and adhesion density of Chlorella vulgaris on hydrophilic glass, and hydrophobic indium tin oxide (ITO) surfaces at constant shear rate. Cultivation of algae as biofilms offers an energy and water efficient method for algal biofuel production. In order to design algal biofilm cultivation systems, algal adhesion and biofilm formation on substrates with different surface properties must be known. To assess this, a parallel plate flow chamber was used to quantify the adhesion rate of the commonly used algae Chlorella vulgaris to the surfaces under
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Srinivas, Mullahalli V., and George J. Dvorak. "Energy Released by Interfacial Decohesion in a Two-Phase Composite System." In ASME 1998 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1998. http://dx.doi.org/10.1115/imece1998-0356.

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Abstract Under service loads or during fabrication and processing, certain fibrous composite plies may experience extensive decohesion, such as debonding and sliding at fiber-matrix interfaces. The effect of some of these damage processes on overall stiffness and on internal stress redistribution is analyzed here with the Transformation Field Analysis method (Dvorak and Benveniste, 1992, Proc. R. Soc., London, Vol. A437, p. 291), which simulates creation of new internal surfaces by equivalent eigenstrains applied to an undamaged elastic system. Simple expressions for change in potential energy
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Pang, Junru, Hong Guo, Juan Manuel Vázquez Martínez, Jorge Salguero, and Patricia Iglesias Victoria. "The Evaluation of Tribological Performance of Laser Micro-Texturing Ti6Al4V Under Lubrication With Protic Ionic Liquid." In ASME 2021 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2021. http://dx.doi.org/10.1115/imece2021-69155.

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Abstract Laser micro-texturing treatment has been proved as an efficient way to improve tribological properties of metal alloys. Meanwhile, ionic liquids also show great potential as novel lubricant additives to increase the durability of contacting components and decrease the energy loss during tribological process. This study investigated the influence of the laser micro texturing surfaces on the tribological performance of titanium alloy Ti6Al4V under different lubricant conditions. In this research, two sets of dimple-textured surfaces created by different laser parameters, energy density
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Rapporti di organizzazioni sul tema "Potential energy surfaces – Congresses"

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Schafer, H. F. Potential energy surfaces for chemical reactions. Office of Scientific and Technical Information (OSTI), 1990. http://dx.doi.org/10.2172/6286337.

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Gordon, Mark S. Potential Energy Surfaces and Dynamics of High Energy Materials. Defense Technical Information Center, 2002. http://dx.doi.org/10.21236/ada399098.

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Gordon, Mark S. Potential Energy Surfaces and Dynamics of High Energy Materials. Defense Technical Information Center, 2005. http://dx.doi.org/10.21236/ada444847.

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Gordon, Mark S. Potential Energy Surfaces and Dynamics for High Energy Species. Defense Technical Information Center, 2000. http://dx.doi.org/10.21236/ada376093.

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Gordon, Mark S. Potential Energy Surfaces and Dynamics of High Energy Species. Defense Technical Information Center, 2009. http://dx.doi.org/10.21236/ada589687.

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Chang, Yan-Tyng. Potential energy surfaces and reaction dynamics of polyatomic molecules. Office of Scientific and Technical Information (OSTI), 1991. http://dx.doi.org/10.2172/5926228.

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Chang, Yan-Tyng. Potential energy surfaces and reaction dynamics of polyatomic molecules. Office of Scientific and Technical Information (OSTI), 1991. http://dx.doi.org/10.2172/10124759.

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Nicolaides, C. A. Potential Energy Surfaces and Stability of High Energy Content Excited Bound Clusters. Defense Technical Information Center, 1990. http://dx.doi.org/10.21236/ada224611.

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Pai, Sharmila V., Cary F. Chabalowski, and Betsy M. Rice. Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions. Defense Technical Information Center, 1998. http://dx.doi.org/10.21236/ada351780.

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Schaefer, H. F. III. Potential energy surfaces for chemical reactions. Progress report, March 15, 1988--1989. Office of Scientific and Technical Information (OSTI), 1995. http://dx.doi.org/10.2172/10103084.

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