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Relevant bibliographies by topics / Molecular reaction mechanism

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Academic literature on the topic 'Molecular reaction mechanism'

Author: Grafiati

Published: 4 June 2021

Last updated: 2 February 2022

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Journal articles on the topic "Molecular reaction mechanism"

1

Stack, Andrew G., and Paul R. C. Kent. "Geochemical reaction mechanism discovery from molecular simulation." Environmental Chemistry 12, no. 1 (2015): 20. http://dx.doi.org/10.1071/en14045.

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Environmental context Computational simulations are providing an increasingly useful way to isolate specific geochemical and environmental reactions and to test how important they are to the overall rate. In this review, we summarise a few ways that one can simulate a reaction and discuss each technique’s overall strengths and weaknesses. Selected case studies illustrate how these techniques have helped to improve our understanding for geochemical and environmental problems. Abstract Methods to explore reactions using computer simulation are becoming increasingly quantitative, versatile and ro

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Ardèvol, Albert, Javier Iglesias-Fernández, Víctor Rojas-Cervellera, and Carme Rovira. "The reaction mechanism of retaining glycosyltransferases." Biochemical Society Transactions 44, no. 1 (2016): 51–60. http://dx.doi.org/10.1042/bst20150177.

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The catalytic mechanism of retaining glycosyltransferases (ret-GTs) remains a controversial issue in glycobiology. By analogy to the well-established mechanism of retaining glycosidases, it was first suggested that ret-GTs follow a double-displacement mechanism. However, only family 6 GTs exhibit a putative nucleophile protein residue properly located in the active site to participate in catalysis, prompting some authors to suggest an unusual single-displacement mechanism [named as front-face or SNi (substitution nucleophilic internal)-like]. This mechanism has now received strong support, fro

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Nagaoka, Masataka, Yoshishige Okuno, Tokio Yamabe, and Kenichi Fukui. "Abinitio calculations and the chemical reaction molecular dynamics simulation." Canadian Journal of Chemistry 70, no. 2 (1992): 377–87. http://dx.doi.org/10.1139/v92-054.

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To clarify the mechanism of chemical reactions in solution, each solvent molecule was classified as either a reactive-solvent molecule or a medium-solvent molecule in accordance with its role in the reaction. The proton transfer reaction of formamidine in water was treated as a model reaction. Abinitio molecular orbital calculations were performed for the complex made up of a formamidine, a reactive-water molecule, and a medium-water molecule. The optimized geometries and the solvation energies were obtained and the orbital interaction analysis carried out along the intrinsic reaction coordina

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Cremer, Dieter, and Elfi Kraka. "From Molecular Vibrations to Bonding, Chemical Reactions, and Reaction Mechanism." Current Organic Chemistry 14, no. 15 (2010): 1524–60. http://dx.doi.org/10.2174/138527210793563233.

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Tolosa, S., A. Hidalgo, and J. A. Sansón. "Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution fromAb InitioPotential and Molecular Dynamics Simulations." Journal of Chemistry 2013 (2013): 1–8. http://dx.doi.org/10.1155/2013/265958.

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A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described usingab initiosolute-solvent potentials and TIP3P water model to describe the interactions. The procedure is applied to the study of neutral hydrolysis of various molecules (HCONH2, HNCO, HCNHNH2, and HCOOCH3) via concerted and water-assisted mechanisms. We used the solvent as a reaction coordinate and the free energy curves for the calculation of the properties related with the reaction mechanism, namely, reaction and activati

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Tachikawa, Hiroto. "SN2 and SN2′ reaction dynamics of cyclopropenyl chloride with halide ion A direct ab initio molecular dynamics (MD) study." Canadian Journal of Chemistry 83, no. 9 (2005): 1597–605. http://dx.doi.org/10.1139/v05-176.

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Direct ab initio molecular dynamics (MD) calculations have been carried out for the reaction of cyclopropenyl chloride with halide ion (F) (F + (CH)3Cl → F(CH)3 + Cl) in gas phase. Both SN2 and SN2′ channels were found as product channels. These channels are strongly dependent on the collision angle of F to the target (CH)3Cl molecule. The collision at one of the carbon atoms of the C=C double bond leads to the SN2′ reaction channel; whereas the collision at the methylene carbon atom leads to the SN2 reaction channel. The reactions proceed via a direct mechanism without long-lived complexe

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Bissaro, Bastien, Bennett Streit, Ingvild Isaksen, et al. "Molecular mechanism of the chitinolytic peroxygenase reaction." Proceedings of the National Academy of Sciences 117, no. 3 (2020): 1504–13. http://dx.doi.org/10.1073/pnas.1904889117.

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Lytic polysaccharide monooxygenases (LPMOs) are a recently discovered class of monocopper enzymes broadly distributed across the tree of life. Recent reports indicate that LPMOs can use H2O2 as an oxidant and thus carry out a novel type of peroxygenase reaction involving unprecedented copper chemistry. Here, we present a combined computational and experimental analysis of the H2O2-mediated reaction mechanism. In silico studies, based on a model of the enzyme in complex with a crystalline substrate, suggest that a network of hydrogen bonds, involving both the enzyme and the substrate, brings H2

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De Wispelaere, Kristof, Simon Bailleul, and Veronique Van Speybroeck. "Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions." Catalysis Science & Technology 6, no. 8 (2016): 2686–705. http://dx.doi.org/10.1039/c5cy02073e.

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Mestdagh, J. M., C. Alcaraz, J. Berlande, et al. "Reaction Dynamics of Electronically Excited Barium Atoms With Free Molecules and Molecular Clusters." Laser Chemistry 10, no. 5-6 (1990): 389–403. http://dx.doi.org/10.1155/1990/36585.

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In this review article we describe some recent results obtained in our laboratory. The successful combination of crossed molecular beam techniques and various laser excitation schemes has been used to study chemiluminescent reactions of ground and excited electronic states of barium with free molecules and molecular clusters. Studies include the identification of reaction products in cases where many chemiluminescent reaction channels are opened. The case of Ba(6sp1P1,6s5d1D2,6s5d3Dj) reacting with H20, methanol, ethanol, propanol-1, propanol-2, methyl-2, propanol-2, butanol-l, allyl alcohol

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MURRAY, A. W. "ChemInform Abstract: Molecular Rearrangements (Organic Reaction Mechanism)." ChemInform 25, no. 21 (2010): no. http://dx.doi.org/10.1002/chin.199421287.

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Dissertations / Theses on the topic "Molecular reaction mechanism"

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Perruccio, Francesca. "Molecular modelling of the citrate synthase reaction mechanism." Thesis, University of Bristol, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.268775.

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Ishino, So. "Physicochemical studies on reaction mechanism of molecular chaperone GroE." 京都大学 (Kyoto University), 2015. http://hdl.handle.net/2433/199490.

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Green, Dale. "A probabilistic approach to reaction coordinate and rate constant modeling applied to epoxide ring-opening reactions." Kansas State University, 2012. http://hdl.handle.net/2097/15085.

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Master of Science<br>Department of Chemical Engineering<br>Keith Hohn<br>The study will utilize a probabilistic reaction modeling method for ring-opening reactions of epoxide. In particular, to elucidate the reaction mechanism by the methods presented, focus will be placed on the nucleophillic attack of ethylene oxide by ammonia and its anion. This focus was chosen because of the potential to gain significant advantage in computational intensity required to model the epoxy-amino macromolecular curing reactions and resulting thermochemical and physical properties of the cured resin. The method

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Badieyan, Somayesadat. "Molecular Design and Mechanistic Characterization of Glycoside Hydrolases using Computational and Experimental Techniques." Diss., Virginia Tech, 2012. http://hdl.handle.net/10919/77989.

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Cellulase activity is due to the activity of multiple enzymes, including endoglucanases, cellobiohydrolases and glucosidases that work synergistically to solubilize crystalline cellulose efficiently. The dependence of hydrolysis reaction rate on temperature predicts that large increases in performance and decreased enzyme cost would be achieved if the enzymatic degradation could be operated at elevated temperatures. However there is always a tradeoff between the activity and stability of enzymes. So obtaining cellulases with high thermostability and simultaneously enhanced activity is a great

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Tosha, Takehiko. "Molecular mechanism of cytochrome p450cam-catalyzed oxygenation reaction regulated by the association with putidaredoxin." 京都大学 (Kyoto University), 2003. http://hdl.handle.net/2433/148546.

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Fukutome, Asuka. "VAPOR-PHASE REACTION AND ITS ROLE IN CELLULOSE GASIFICATION." Kyoto University, 2017. http://hdl.handle.net/2433/218023.

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Svalberg, Linn. "Determining the Reaction Mechanism of Hydrolysis of p-Nitrophenyl Butyrate Performed by a Cold-Adapted Lipase, BplA : Finding the Rate-Limiting Step." Thesis, Uppsala universitet, Beräkningsbiologi och bioinformatik, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-446666.

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Lipases are one of the most important biocatalysts for biotechnological applications. They have high importance since lipases have a catalytic activity that is related to their hydrolysis and synthesis reactions to high regioselectivity and enantioselectivity. They also have an activity over a wide range of temperature, pH, and diverse substrates. The aim of this master thesis project was to apply computational calculations to understand the reaction mechanism of the hydrolysis of p-nitrophenyl butyrate performed by the cold-adapted lipase, Bacillus pumilus Lipase A (BplA). Cold-adapted lipase

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Rahmouni, Abderrahim. "Reaction de la drogue antitumorale, le cis-dichlorodiammineplatine (ii) avec l'acide desoxyribonucleique : etude des complexes interbrins." Orléans, 1987. http://www.theses.fr/1987ORLE2047.

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Pu, Maoping. "Molecular Motion in Frustrated Lewis Pair Chemistry: insights from modelling." Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-122348.

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Mechanisms of reactions of the frustrated Lewis pairs (FLPs) with carbon dioxide (CO2) and hydrogen (H2) are studied by using quantum chemical modelling. FLPs are relatively novel chemical systems in which steric effects prevent a Lewis base (LB) from donating its electron pair to a Lewis acid (LA). From the main group of the periodic table, a variety of the electron pair donors and acceptors can create an FLP and the scope of the FLP chemistry is rapidly expanding at present. Representative intermolecular FLPs are phosphines and boranes with bulky electron-donating groups on phosphorus and bu

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Garrido, Barros Pablo. "Molecular Water Oxidation Catalysts Based on Copper and Nickel Complexes." Doctoral thesis, Universitat Rovira i Virgili, 2018. http://hdl.handle.net/10803/665124.

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Aquesta Tesi Doctoral es centra en l’estudi de catalitzadors moleculars per a l’oxidació d’aigua basats en coure i níquel, ja que la seva gran abundància i baix cost els fa potencials candidats pel seu ús en sistemes catalítics. Tot i així, avui en dia hi ha una important mancança d’informació respecte als seus mecanismes de reacció i els factors que influeixen la seva activitat. Per això, en primer lloc, es desenvolupen nous catalitzadors moleculars basats en el coure com a centre metàl·lic. L’estudi mecanístic d’aquests catalitzadors revela l’important rol que té l’oxidació del lligand

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Books on the topic "Molecular reaction mechanism"

1

Halevi, E. Amitai. Orbital symmetry and reaction mechanism: The OCAMS view. Springer-Verlag, 1992.

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2

Vicario, Jose L. Organocatalytic enantioselective conjugate addition reactions: A powerful tool for the stereocontrolled synthesis of complex molecules. Royal Society of Chemistry, 2010.

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3

Molecular basis of oxidative stress: Chemistry, mechanisms, and disease pathogenesis. Wiley, 2013.

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4

Gielen, M. Molecular structures and reaction mechanisms in inorganic and organic chemistry a unified approach. Freund Publishing House, 1992.

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Molecular heterogeneous catalysis: A conceptual and computational approach. Wiley-VCH, 2003.

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6

International Symposium on Redox Mechanisms and Interfacial Properties of Molecules of Biological Importance (5th 1993 Honolulu, Hawaii). Proceedings of the Fifth International Symposium on Redox Mechanisms and Interfacial Properites [sic] of Molecules of Biological Importance, 1993. Electrochemical Society, 1993.

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7

Ariza, Maria E. Environmental metal pollutants, reactive oxygen intermediaries, and genotoxicity: Molecular approaches to determine mechanisms of toxicity. Kluwer Academic Publishers, 1999.

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8

Advances in Detailed Reaction Mechanisms: Mechanisms of Biological Importance : 1992 (Advances in Detailed Reaction Mechanisms). JAI Press, 1993.

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9

Wells, Gregg B. Determination of molecular conformations of spin-labeled molecules by endor spectroscopy: Structure at the active site of an acyl-enzyme of a-chymotrypsin and implications for the reaction mechanism. 1988.

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Henriksen, Niels E., and Flemming Y. Hansen. Theories of Molecular Reaction Dynamics. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.001.0001.

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This book deals with a central topic at the interface of chemistry and physics—the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of

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Book chapters on the topic "Molecular reaction mechanism"

1

Halevi, E. Amitai. "Diatomic Molecules and Their Molecular Orbitals." In Orbital Symmetry and Reaction Mechanism. Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-83568-1_3.

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Cai, Zhao, Xiaohan Qi, Yun Kuang, and Qian Zhang. "Application of Nanoseparation in Reaction Mechanism Analysis." In SpringerBriefs in Molecular Science. Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-10-5190-6_6.

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Hayashi, H., H. Mizuguchi, Y. Nakajima, I. Miyahara, K. Hirotsu, and H. Kagamiyama. "Refined Reaction Mechanism of Aspartate Aminotransferase." In Biochemistry and Molecular Biology of Vitamin B6 and PQQ-dependent Proteins. Birkhäuser Basel, 2000. http://dx.doi.org/10.1007/978-3-0348-8397-9_29.

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Yagi, Kunio. "Reaction Mechanism of D -Amino Acid Oxidase." In Advances in Enzymology - and Related Areas of Molecular Biology. John Wiley & Sons, Inc., 2006. http://dx.doi.org/10.1002/9780470122792.ch2.

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Morgan, Jack R., Hansjorg S. Niederwald, and M. A. El-Sayed. "Detection of Dipolar Contribution to the Mechanism of the Triplet-Triplet Energy Transfer Process in Molecular Solids." In Advances in Chemical Reaction Dynamics. Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4734-4_4.

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Fisher, Harvey F. "Glutamate Dehydrogenase-ligand Complexes and Their Relationship to the Mechanism of the Reaction." In Advances in Enzymology - and Related Areas of Molecular Biology. John Wiley & Sons, Inc., 2006. http://dx.doi.org/10.1002/9780470122846.ch6.

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Varfolomeev, Sergey, Bella Grigorenko, Sofya Lushchekina, Patrick Masson, Galina Mahaeva, and Alexander Nemuchin. "Human cholinesterases." In ORGANOPHOSPHORUS NEUROTOXINS. Publishing Center RIOR, 2020. http://dx.doi.org/10.29039/21_069-126.

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The work is devoted to modeling the elementary stages of the hydrolysis reaction in the active site of enzymes belonging to the class of cholinesterases — acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). The study allowed to describe at the molecular level the effect of the polymorphic modification of BChE, causing serious physiolog ical consequences. Cholinesterase plays a crucial role in the human body. AChE is one of the key enzymes of the central nervous system, and BChE performs protective functions in the body. According to the results of calculations using the combined method of quantum and molecular mechanics (KM/MM), the mechanism of the hydrolysis of the native acetylcholine substrate in the AChE active center was detailed. For a series of ester substrates, a method for estimation of dependence of the enzyme reactivity on the structure of the substrate has been developed. The mechanism of hydrolysis of the muscle relaxant of succininylcholine BChE and the effect of the Asp70Gly polymorph on it were studied. Using various computer simulation methods, the stability of the enzyme-substrate complex of two enzyme variants with succinylcholine was studied.

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Varfolomeev, Sergey, Bella Grigorenko, Sofya Lushchekina, and Alexander Nemuchin. "Human cholinesterases." In Organophosphorous Neurotoxins. Publishing Center RIOR, 2020. http://dx.doi.org/10.29039/chapter_5e4132b5f22366.15634219.

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The work is devoted to modeling the elementary stages of the hydrolysis reaction in the active site of enzymes belonging to the class of cholinesterases — acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). The study allowed to describe at the molecular level the effect of the polymorphic modification of BChE, causing serious physiolog ical consequences. Cholinesterase plays a crucial role in the human body. AChE is one of the key enzymes of the central nervous system, and BChE performs protective functions in the body. According to the results of calculations using the combined method of quantum and molecular mechanics (KM/MM), the mechanism of the hydrolysis of the native acetylcholine substrate in the AChE active center was detailed. For a series of ester substrates, a method for estimation of dependence of the enzyme reactivity on the structure of the substrate has been developed. The mechanism of hydrolysis of the muscle relaxant of succininylcholine BChE and the effect of the Asp70Gly polymorph on it were studied. Using various computer simulation methods, the stability of the enzyme-substrate complex of two enzyme variants with succinylcholine was studied.

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Solomon, Edward I., Christian H. Kjaergaard, and David E. Heppner. "Molecular Properties and Reaction Mechanism of Multicopper Oxidases Related to Their Use in Biofuel Cells." In Electrochemical Processes in Biological Systems. John Wiley & Sons, Inc, 2015. http://dx.doi.org/10.1002/9781118899076.ch8.

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Coxon, J. M. "Molecular Rearrangements." In Organic Reaction Mechanisms · 2014. John Wiley & Sons, Ltd, 2018. http://dx.doi.org/10.1002/9781118941829.ch12.

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Conference papers on the topic "Molecular reaction mechanism"

1

Li, Na, and Xue-ping Li. "Mechanism of Enzyme Reaction Based on Dynamics Molecular." In 2009 2nd International Congress on Image and Signal Processing (CISP). IEEE, 2009. http://dx.doi.org/10.1109/cisp.2009.5301596.

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Lima, Lucas Welington, and Ataualpa A. C. Braga. "Computational study on the reaction mechanism of Cp*Rh(III)-catalyzed cross-coupling reactions." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020144.

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The reaction mechanism of reaction reported by Onodera et al4 was studied in the M06L/Def2SVP level of theory. Two possible reaction products were characterized, named as product a and product b, where product a that was identified in the experimental study is due to a exergonic reaction and product b due to a endoergonic reaction.

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Kroll, Jay, and Veronica Vaida. "RATE CONSTANTS AND MECHANISM FOR THE REACTION OF ALKANES WITH ELECTRONICALLY EXCITED SO2." In 73rd International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.ff07.

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Du, Lin, Wujing Wang, Weigen Chen, and Chao Wei. "Reaction mechanism of transformer oil pyrolysis based on ReaxFF molecular simulation." In 2016 IEEE International Conference on High Voltage Engineering and Application (ICHVE). IEEE, 2016. http://dx.doi.org/10.1109/ichve.2016.7800664.

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Slavinskaya, N. A., A. Zizin, and U. Riedel. "Towards Surrogate Reaction Model Development." In ASME 2011 Turbo Expo: Turbine Technical Conference and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/gt2011-45198.

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The present paper describes the proposed strategy of fuel model design based on identification of chemical and physical criteria for the selection of initial formula of the reference fuel. The first 8 criteria established and studied in previous papers so far are combustion enthalpy, formation enthalpy, molecular weight, C/H-ratio, sooting tendency index, critical point, two-phase diagram, and distillation curve. With these criteria established, the following candidate formula of the kerosene surrogate blend is defined and optimized to adequately mimic the properties of the real fuel: 10% n-pr

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Du, Lin, Wujing Wang, Weigen Chen, and Chao Wei. "Reaction mechanism of transformer oil pyrolysis based on TG-DSC and molecular simulation." In 2016 Conference on Diagnostics in Electrical Engineering (Diagnostika). IEEE, 2016. http://dx.doi.org/10.1109/diagnostika.2016.7736478.

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Zapata-Romero, Gilberto A., Markus Doerr, and Martha C. Daza. "Enantioselective lipase-catalyzed O-acylation of (RS)-propranolol: analysis of the hydrogen bonds essential for catalysis." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020131.

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We investigated the effect of the acyl group size in the enantioselectivity of the acylation of propranolol, an amino alcohol used as β-adrenergic blocking agent. We applied a methodology frequently used to model enantioselectivity that is based on the hydrogen bonds present in the tetrahedral intermediate, which occurs in lipase-catalyzed reactions. We sampled the conformations of the tetrahedral intermediate corresponding to the esterification of both enantiomers of propranolol with ethanoyl and butanoyl, employing molecular dynamics simulation together with a quantum mechanics/molecular mec

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Sousa, Gustavo Gomes de, and José Roberto dos Santos Politi. "ASPECTOS ENERGÉTICOS E ELETRÔNICOS DA ZEÓLITA H-ZSM-5 NA AÇÃO CATALÍTICA DA REAÇÃO DE DESIDRATAÇÃO DE ÁLCOOIS." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202087.

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Due to the growth of ecological concerns and the need to reduce dependence on fossil fuels, the dehydration of alcohols by acid catalysis has been used for the production of various hydrocarbons. Inside this theme, the H-ZSM-5 zeolite has been widely used as a catalyst for this reaction because its high efficiency. Thus, in order to understand the catalyzed reaction mechanism of the alcohol dehydration reaction, this work used the computational methodology ONIOM to study the catalytic behavior of the H-ZSM-5. It was modeled the dehydration reaction process for several alcohols (ethanol, propan

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Naik, Chitralkumar V., Karthik V. Puduppakkam, and Ellen Meeks. "An Improved Core Reaction Mechanism for Saturated C0–C4 Fuels." In ASME 2011 Turbo Expo: Turbine Technical Conference and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/gt2011-46705.

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Accurate chemistry models are required to predict the combustion behavior of different fuels, such as synthetic gaseous fuels and liquid jet fuels. A detailed reaction mechanism contains chemistry for all the molecular components in the fuel or its surrogates. Validation studies that compare model predictions with the data from fundamental combustion experiments under well defined conditions. Such fundamental experiments are least affected by the effect of transport on chemistry. Therefore they are the most reliable means for determining a reaction mechanism’s predictive capabilities. Followin

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Peixoto, Bárbara Pereira, José Walkimar de M. Carneiro, and Rodolfo Goetze Fiorot. "Substituição nucleofílica alifática: qual o mecanismo preferencial? Estudo computacional dos efeitos da estrutura do substrato e solvente." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020122.

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Nucleophilic aliphatic substitution reactions constitute important steps in the synthesis of substances with biological activity and industrial appeal, beyond to participating in steps in biosynthetic routes of natural products. Unimolecular (SN1) and bimolecular (SN2) pathways can be understood as limiting cases of a mechanistic continuum. In between them, borderline mechanisms are proposed. The preference for one path over another depends on several factors, such as the structure of the substrate, the nucleophile and the solvent used. This plurality is still a topic of discussion and needs f

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Reports on the topic "Molecular reaction mechanism"

1

Rice, Betsy M., William Mattson, John Grosh, and S. F. Trevino. A Molecular Dynamics Study of Detonation. 2. The Reaction Mechanism. Defense Technical Information Center, 1996. http://dx.doi.org/10.21236/ada305237.

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Longfellow, C. A. Reaction mechanism studies of unsaturated molecules using photofragment translational spectroscopy. Office of Scientific and Technical Information (OSTI), 1996. http://dx.doi.org/10.2172/266645.

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