Статті в журналах з теми "Computational Reaction Kinetics"
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Christophorov, L. N. "Indirect Evidences of Conformational Regulation in Protein Reactions: How Much Can Be Learnt?" Ukrainian Journal of Physics 57, no. 7 (July 30, 2012): 746. http://dx.doi.org/10.15407/ujpe57.7.746.
Повний текст джерелаKönig, Matthias. "cy3sabiork: A Cytoscape app for visualizing kinetic data from SABIO-RK." F1000Research 5 (July 18, 2016): 1736. http://dx.doi.org/10.12688/f1000research.9211.1.
Повний текст джерелаMenshutina, Natalia V., Igor V. Lebedev, Evgeniy A. Lebedev, Ratmir R. Dashkin, Mikhail V. Shishanov, and Maxim L. Burdeyniy. "STUDY AND MODELING 4,4'-DIAMINODIPHENYLMETHANE SYNTHESIS." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 64, no. 4 (April 11, 2021): 100–103. http://dx.doi.org/10.6060/ivkkt.20216404.6314.
Повний текст джерелаRosero Chicaíza, David Camilo, and Bibian A. Hoyos. "Reaction kinetic parameters for a distributed model of transport and reaction in Pd/Rh/CeZrO three-way catalytic converters." DYNA 86, no. 210 (July 1, 2019): 216–23. http://dx.doi.org/10.15446/dyna.v86n210.78596.
Повний текст джерелаMenshutina, Natalia, Igor Lebedev, Evgeniy Lebedev, Andrey Kolnoochenko, Alexander Troyankin, Ratmir Dashkin, Michael Shishanov, Pavel Flegontov, and Maxim Burdeyniy. "Complex Modelling and Design of Catalytic Reactors Using Multiscale Approach—Part 2: Catalytic Reactions Modelling with Cellular Automata Approach." Computation 8, no. 4 (October 10, 2020): 87. http://dx.doi.org/10.3390/computation8040087.
Повний текст джерелаKe, Wei, Guang-Jin Chen, and Daoyi Chen. "Methane–propane hydrate formation and memory effect study with a reaction kinetics model." Progress in Reaction Kinetics and Mechanism 45 (January 2020): 146867832090162. http://dx.doi.org/10.1177/1468678320901622.
Повний текст джерелаYen, Shih-Wei, Wei-Hsin Chen, Jo-Shu Chang, Chun-Fong Eng, Salman Raza Naqvi, and Pau Loke Show. "Torrefaction Thermogravimetric Analysis and Kinetics of Sorghum Distilled Residue for Sustainable Fuel Production." Sustainability 13, no. 8 (April 11, 2021): 4246. http://dx.doi.org/10.3390/su13084246.
Повний текст джерелаHuang, Sijia, Kangmin Kim, Grant M. Musgrave, Marcus Sharp, Jasmine Sinha, Jeffrey W. Stansbury, Charles B. Musgrave, and Christopher N. Bowman. "Determining Michael acceptor reactivity from kinetic, mechanistic, and computational analysis for the base-catalyzed thiol-Michael reaction." Polymer Chemistry 12, no. 25 (2021): 3619–28. http://dx.doi.org/10.1039/d1py00363a.
Повний текст джерелаVarela, J. A., S. A. Vázquez, and E. Martínez-Núñez. "An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis." Chemical Science 8, no. 5 (2017): 3843–51. http://dx.doi.org/10.1039/c7sc00549k.
Повний текст джерелаGajewska, Magdalena, and Katarzyna Skrzypiec. "Kinetics of nitrogen removal processes in constructed wetlands." E3S Web of Conferences 26 (2018): 00001. http://dx.doi.org/10.1051/e3sconf/20182600001.
Повний текст джерелаLording, William J., Alan D. Payne, Tory N. Cayzer, Michael S. Sherburn, and Michael N. Paddon-Row. "A Combined Computational–Experimental Study of the Kinetics of Intramolecular Diels–Alder Reactions in a Series of 1,3,8-Nonatrienes." Australian Journal of Chemistry 68, no. 2 (2015): 230. http://dx.doi.org/10.1071/ch14430.
Повний текст джерелаPark, Jongmin, Hyo Seok Kim, Won Bo Lee, and Myung-June Park. "Trends and Outlook of Computational Chemistry and Microkinetic Modeling for Catalytic Synthesis of Methanol and DME." Catalysts 10, no. 6 (June 11, 2020): 655. http://dx.doi.org/10.3390/catal10060655.
Повний текст джерелаDias Vicentini, Eduardo, Ana P. de Lima Batista, and Antonio G. Sampaio de Oliveira-Filho. "Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction." Physical Chemistry Chemical Physics 22, no. 29 (2020): 16943–48. http://dx.doi.org/10.1039/d0cp00479k.
Повний текст джерелаLi, Han-Jung, Hui-Lung Chen, Jee-Gong Chang, Hsin-Tsung Chen, Shiuan-Yau Wu, and Shin-Pon Ju. "Computational Study on Reaction Mechanisms and Kinetics of Diazocarbene Radical Reaction with NO." Journal of Physical Chemistry A 114, no. 18 (May 13, 2010): 5894–901. http://dx.doi.org/10.1021/jp1008016.
Повний текст джерелаIlyin, Daniil V., William A. Goddard, Julius J. Oppenheim, and Tao Cheng. "First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition." Proceedings of the National Academy of Sciences 116, no. 37 (September 21, 2018): 18202–8. http://dx.doi.org/10.1073/pnas.1701383115.
Повний текст джерелаWacławek, Stanisław. "Do We Still Need a Laboratory to Study Advanced Oxidation Processes? A Review of the Modelling of Radical Reactions used for Water Treatment." Ecological Chemistry and Engineering S 28, no. 1 (March 1, 2021): 11–28. http://dx.doi.org/10.2478/eces-2021-0002.
Повний текст джерелаYu, Chunkan, Felipe Minuzzi, and Ulrich Maas. "Numerical Simulation of Turbulent Flames based on a Hybrid RANS/Transported-PDF Method and REDIM Method." Eurasian Chemico-Technological Journal 20, no. 1 (March 31, 2018): 23. http://dx.doi.org/10.18321/ectj705.
Повний текст джерелаSimka, H., M. Hierlemann, M. Utz, and K. F. Jensen. "Computational Chemistry Predictions of Kinetics and Major Reaction Pathways for Germane Gas‐Phase Reactions." Journal of The Electrochemical Society 143, no. 8 (August 1, 1996): 2646–54. http://dx.doi.org/10.1149/1.1837063.
Повний текст джерелаRaymond, K. W., and Y. Pocker. "Bistability and the ordered bimolecular mechanism." Biochemistry and Cell Biology 69, no. 9 (September 1, 1991): 661–64. http://dx.doi.org/10.1139/o91-098.
Повний текст джерелаBenjamin, Ilan. "Chemical Reaction Dynamics at Liquid Interfaces: A Computational Approach." Progress in Reaction Kinetics and Mechanism 27, no. 2 (June 2002): 87–126. http://dx.doi.org/10.3184/007967402103165360.
Повний текст джерелаHuang, Xue Zheng, and Hai Ling Chen. "Development of the Simulation Software on the Complex Reaction Kinetics." Advanced Materials Research 634-638 (January 2013): 7–10. http://dx.doi.org/10.4028/www.scientific.net/amr.634-638.7.
Повний текст джерелаBerkemeier, Thomas, Matteo Krüger, Aryeh Feinberg, Marcel Müller, Ulrich Pöschl, and Ulrich K. Krieger. "Accelerating models for multiphase chemical kinetics through machine learning with polynomial chaos expansion and neural networks." Geoscientific Model Development 16, no. 7 (April 14, 2023): 2037–54. http://dx.doi.org/10.5194/gmd-16-2037-2023.
Повний текст джерелаNissen, Anna, Zhouyuan Zhu, Anthony Kovscek, Louis Castanier, and Margot Gerritsen. "Upscaling Kinetics for Field-Scale In-Situ-Combustion Simulation." SPE Reservoir Evaluation & Engineering 18, no. 02 (April 23, 2015): 158–70. http://dx.doi.org/10.2118/174093-pa.
Повний текст джерелаCerri, G., V. Michelassi, S. Monacchia, and S. Pica. "Kinetic combustion neural modelling integrated into computational fluid dynamics." Proceedings of the Institution of Mechanical Engineers, Part A: Journal of Power and Energy 217, no. 2 (January 1, 2003): 185–92. http://dx.doi.org/10.1243/09576500360611218.
Повний текст джерелаYang, Shu, San Kiang, Parham Farzan, and Marianthi Ierapetritou. "Optimization of Reaction Selectivity Using CFD-Based Compartmental Modeling and Surrogate-Based Optimization." Processes 7, no. 1 (December 29, 2018): 9. http://dx.doi.org/10.3390/pr7010009.
Повний текст джерелаXue, Jingwen, Fangfang Ma, Jonas Elm, Jingwen Chen, and Hong-Bin Xie. "Atmospheric oxidation mechanism and kinetics of indole initiated by ●OH and ●Cl: a computational study." Atmospheric Chemistry and Physics 22, no. 17 (September 7, 2022): 11543–55. http://dx.doi.org/10.5194/acp-22-11543-2022.
Повний текст джерелаAkanni, Olatokunbo O., Hisham A. Nasr-El-Din, and Deepak Gusain. "A Computational Navier-Stokes Fluid-Dynamics-Simulation Study of Wormhole Propagation in Carbonate-Matrix Acidizing and Analysis of Factors Influencing the Dissolution Process." SPE Journal 22, no. 06 (October 4, 2017): 2049–66. http://dx.doi.org/10.2118/187962-pa.
Повний текст джерелаMoghazy, Yasmen M., Nagwa MM Hamada, Magda F. Fathalla, Yasser R. Elmarassi, Ezzat A. Hamed, and Mohamed A. El-Atawy. "Understanding the reaction mechanism of the regioselective piperidinolysis of aryl 1-(2,4-dinitronaphthyl) ethers in DMSO: Kinetic and DFT studies." Progress in Reaction Kinetics and Mechanism 46 (January 2021): 146867832110274. http://dx.doi.org/10.1177/14686783211027446.
Повний текст джерелаPoley, Isabela M., and Leandro S. Oliveira. "CFD Modeling and Simulation of Transesterification Reactions of Vegetable Oils with an Alcohol in Baffled Stirred Tank Reactors." Applied Mechanics and Materials 390 (August 2013): 86–90. http://dx.doi.org/10.4028/www.scientific.net/amm.390.86.
Повний текст джерелаXu, Z. F., and M. C. Lin. "Kinetics and mechanism for the CH2O + NO2 reaction: A computational study." International Journal of Chemical Kinetics 35, no. 5 (2003): 184–90. http://dx.doi.org/10.1002/kin.10115.
Повний текст джерелаGaidamauskaitė, E., and R. Baronas. "A Comparison of Finite Difference Schemes for Computational Modelling of Biosensors." Nonlinear Analysis: Modelling and Control 12, no. 3 (July 25, 2007): 359–69. http://dx.doi.org/10.15388/na.2007.12.3.14697.
Повний текст джерелаLakin, Matthew R., Simon Youssef, Luca Cardelli, and Andrew Phillips. "Abstractions for DNA circuit design." Journal of The Royal Society Interface 9, no. 68 (July 20, 2011): 470–86. http://dx.doi.org/10.1098/rsif.2011.0343.
Повний текст джерелаSHIH, ANGELA, CALINA CIOBANU, and FU-MING TAO. "THEORETICAL MECHANISMS AND KINETICS FOR THE REACTION OF DIMETHYL SULFIDE AND OZONE IN WATER VAPOR." Journal of Theoretical and Computational Chemistry 04, no. 04 (December 2005): 1101–17. http://dx.doi.org/10.1142/s0219633605001982.
Повний текст джерелаAi, Jiali, Chi Zhai, and Wei Sun. "Study on the Formation of Complex Chemical Waveforms by Different Computational Methods." Processes 8, no. 4 (March 27, 2020): 393. http://dx.doi.org/10.3390/pr8040393.
Повний текст джерелаZhang, Yunju, Bing He, and Yuxi Sun. "Computational study on the mechanisms and kinetics of the CH2CCl + O2 reaction." Canadian Journal of Chemistry 98, no. 8 (August 2020): 395–402. http://dx.doi.org/10.1139/cjc-2019-0293.
Повний текст джерелаBaiano, Carmen, Jacopo Lupi, Nicola Tasinato, Cristina Puzzarini, and Vincenzo Barone. "The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case." Molecules 25, no. 12 (June 22, 2020): 2873. http://dx.doi.org/10.3390/molecules25122873.
Повний текст джерелаEikerling, Michael, and Xinwei Zhu. "(Keynote) Deciphering Electrocatalytic Reactions with Theory and Computation: The Case of CO2 Reduction." ECS Meeting Abstracts MA2022-01, no. 49 (July 7, 2022): 2076. http://dx.doi.org/10.1149/ma2022-01492076mtgabs.
Повний текст джерелаHe, Bo, Wan Sheng Nie, Song Jiang Feng, and Guo Qiang Li. "A Modified Implicit Iterative Difference Algorithm for Stiff Chemical Kinetic Equations in Complex Combustion System." Advanced Materials Research 295-297 (July 2011): 2333–40. http://dx.doi.org/10.4028/www.scientific.net/amr.295-297.2333.
Повний текст джерелаStack, 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.
Повний текст джерелаMakul, Natt. "Towards Computational CO2 Capture and Storage Models." Global Environmental Engineers 8 (December 25, 2021): 55–69. http://dx.doi.org/10.15377/2410-3624.2021.08.5.
Повний текст джерелаLee, Chen-Chi, Mei-Ya Lin, Yu-Huan Lu, and Hsin-Tsung Chen. "Computational Study of the Kinetics and Mechanisms for the HCO + O3 Reaction." Journal of Physical Chemistry A 118, no. 19 (May 2014): 3395–401. http://dx.doi.org/10.1021/jp4127013.
Повний текст джерелаVijayendran, Ravi A., Frances S. Ligler, and Deborah E. Leckband. "A Computational Reaction−Diffusion Model for the Analysis of Transport-Limited Kinetics." Analytical Chemistry 71, no. 23 (December 1999): 5405–12. http://dx.doi.org/10.1021/ac990672b.
Повний текст джерелаChen, Hui-Lung, Ruei-Ching Jian, and Chiitang Tsai. "Reaction mechanisms and kinetics for diazomethyl radical with NO: A computational study." Chemical Physics Letters 497, no. 4-6 (September 2010): 153–58. http://dx.doi.org/10.1016/j.cplett.2010.08.004.
Повний текст джерелаFrei, Reto, Jonathan P. Blitz, Vladimir M. Gun’ko, Bradley E. Frost, and Victor S. Sergeev. "Kinetics and Computational Studies of an Aminosilane Reaction with a Silsesquioxane Silanol." Journal of Physical Chemistry A 113, no. 24 (June 18, 2009): 6612–19. http://dx.doi.org/10.1021/jp9002998.
Повний текст джерелаZavala-Oseguera, Claudia, Annia Galano, and Gabriel Merino. "Computational Study on the Kinetics and Mechanism of the Carbaryl + OH Reaction." Journal of Physical Chemistry A 118, no. 36 (August 27, 2014): 7776–81. http://dx.doi.org/10.1021/jp507244s.
Повний текст джерелаCimas, Alvaro, José A. Gámez, Otilia Mó, Manuel Yáñez, and Jean-Yves Salpin. "Computational study on the kinetics of the reaction between Ca2+ and urea." Chemical Physics Letters 456, no. 4-6 (May 2008): 156–61. http://dx.doi.org/10.1016/j.cplett.2008.03.042.
Повний текст джерелаBerry, R. J., and Paul Marshall. "A computational study of the reaction kinetics of methyl radicals with trifluorohalomethanes." International Journal of Chemical Kinetics 30, no. 3 (1998): 179–84. http://dx.doi.org/10.1002/(sici)1097-4601(1998)30:3<179::aid-kin2>3.0.co;2-p.
Повний текст джерелаPlanas, Ferran, Michael J. McLeish, and Fahmi Himo. "Computational characterization of enzyme-bound thiamin diphosphate reveals a surprisingly stable tricyclic state: implications for catalysis." Beilstein Journal of Organic Chemistry 15 (January 16, 2019): 145–59. http://dx.doi.org/10.3762/bjoc.15.15.
Повний текст джерелаJafarzadeh, Siavash, Ziguang Chen, and Florin Bobaru. "Computational modeling of pitting corrosion." Corrosion Reviews 37, no. 5 (September 25, 2019): 419–39. http://dx.doi.org/10.1515/corrrev-2019-0049.
Повний текст джерелаHorenko, Illia, Sönke Lorenz, Christof Schütte, and Wilhelm Huisinga. "Adaptive approach for nonlinear sensitivity analysis of reaction kinetics." Journal of Computational Chemistry 26, no. 9 (2005): 941–48. http://dx.doi.org/10.1002/jcc.20234.
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