Artículos de revistas sobre el tema "Computational Chemistry Method"
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Zhou, Lei, Wanhui Zhao y Haiqiao Wei. "Effect of improved accelerating method on efficient chemistry calculations in diesel engine". International Journal of Engine Research 19, n.º 8 (18 de septiembre de 2017): 839–53. http://dx.doi.org/10.1177/1468087417731438.
Texto completoLam, S. H. "REDUCED CHEMISTRY MODELING IN REACTING FLOWS". International Journal of Modern Physics C 05, n.º 02 (abril de 1994): 225–27. http://dx.doi.org/10.1142/s0129183194000209.
Texto completoAristoff, David. "An ergodic theorem for the weighted ensemble method". Journal of Applied Probability 59, n.º 1 (18 de enero de 2022): 152–66. http://dx.doi.org/10.1017/jpr.2021.38.
Texto completoKhadka, Deba Bahadur. "Development of Computational Research Methods and Application in Chemistry". NUTA Journal 5, n.º 1-2 (31 de diciembre de 2018): 72–78. http://dx.doi.org/10.3126/nutaj.v5i1-2.23460.
Texto completoLiang, Long, Song-Charng Kong, Chulhwa Jung y Rolf D. Reitz. "Development of a Semi-implicit Solver for Detailed Chemistry in Internal Combustion Engine Simulations". Journal of Engineering for Gas Turbines and Power 129, n.º 1 (28 de febrero de 2006): 271–78. http://dx.doi.org/10.1115/1.2204979.
Texto completoPurwiandono, Gani. "Development of Computational-based Visualization Method in Physical Chemistry Practical Course". International Journal of Science and Applied Science: Conference Series 2, n.º 1 (10 de diciembre de 2017): 114. http://dx.doi.org/10.20961/ijsascs.v2i1.16692.
Texto completoZhang, Ruiqing. "Analysis of mathematical methods and principles of molecular dynamics and monte carlo method". Theoretical and Natural Science 5, n.º 1 (25 de mayo de 2023): 395–401. http://dx.doi.org/10.54254/2753-8818/5/20230252.
Texto completoFilho, Eloi Alves da Silva, Fabricio Uliana, Stêner Romanel Ambrozio, Cleverton Oliveira, Renan Martin y Arlan da Silva Gonçalves. "COMPUTATIONAL STUDY OF ORGANIC COMPOUNDS – AN APPLICATION FOR LEARNING IN CHEMISTRY". Revista Ifes Ciência 5, n.º 1 (22 de noviembre de 2019): 257–66. http://dx.doi.org/10.36524/ric.v5i1.293.
Texto completoPrakoso, Nurcahyo Iman, Lukman Hakim y Nuri Hidayati. "Molecular Modeling of An Analog Of Curcumin Compounds Pentagamavunon-0 (PGV-0) And Pentagamavunon-1 (PGV-1) Through Computational Chemistry Methods Ab-Initio HF/4-31G". Chemical 3, n.º 1 (31 de diciembre de 2017): 28–39. http://dx.doi.org/10.20885/ijcr.vol2.iss1.art4.
Texto completoAithal, S. M. "Charged Species Concentration in Combusting Mixtures Using Equilibrium Chemistry". Journal of Combustion 2018 (4 de octubre de 2018): 1–11. http://dx.doi.org/10.1155/2018/9047698.
Texto completoWerstiuk, Nick Henry y David Andrew. "A study of thermodynamic acidities of enols with the semiempirical computational method AM1". Canadian Journal of Chemistry 68, n.º 8 (1 de agosto de 1990): 1467–69. http://dx.doi.org/10.1139/v90-224.
Texto completoZhang, Mingjie, Jiangang Yang, Wanfu Zhang y Qianlei Gu. "Orbit Decomposition Method for Rotordynamic Coefficients Identification of Annular Seals". Applied Sciences 11, n.º 9 (7 de mayo de 2021): 4237. http://dx.doi.org/10.3390/app11094237.
Texto completoVigren, Erik. "Analytic model of comet ionosphere chemistry". Astronomy & Astrophysics 616 (agosto de 2018): A59. http://dx.doi.org/10.1051/0004-6361/201832704.
Texto completoMalau, Nur Aisah y Asep Wahyu Nugraha. "Study Of Energy And Structure On Intermolecular Interactions In Organic Solvents Using Computational Chemistry Method". Indonesian Journal of Chemical Science and Technology (IJCST) 4, n.º 2 (23 de agosto de 2021): 79. http://dx.doi.org/10.24114/ijcst.v4i2.27601.
Texto completoPastorczak, Ewa y Katarzyna Pernal. "ERPA–APSG: a computationally efficient geminal-based method for accurate description of chemical systems". Physical Chemistry Chemical Physics 17, n.º 14 (2015): 8622–26. http://dx.doi.org/10.1039/c4cp05958a.
Texto completoLing, Lixia, Maohong Fan, Baojun Wang y Riguang Zhang. "Application of computational chemistry in understanding the mechanisms of mercury removal technologies: a review". Energy & Environmental Science 8, n.º 11 (2015): 3109–33. http://dx.doi.org/10.1039/c5ee02255j.
Texto completoHuzinaga, Sigeru. "1994 Polanyi Award Lecture Concept of active electrons in chemistry". Canadian Journal of Chemistry 73, n.º 5 (1 de mayo de 1995): 619–28. http://dx.doi.org/10.1139/v95-080.
Texto completoKODAMA, Koichi, Arwan SYAH, Kazutomo KAWAGUCHI, Toru MATSUI, Hidemi NAGAO y Yasuteru SHIGETA. "The Study of the Octanol-Water Partition Coefficient by the Computational Chemistry Method". Journal of Computer Chemistry, Japan 18, n.º 5 (2019): 241–43. http://dx.doi.org/10.2477/jccj.2019-0047.
Texto completoNakamura, K., T. Nakamoto y T. Moriizumi. "Prediction of quartz crystal microbalance gas sensor responses using a computational chemistry method". Sensors and Actuators B: Chemical 61, n.º 1-3 (diciembre de 1999): 6–11. http://dx.doi.org/10.1016/s0925-4005(99)00071-4.
Texto completoAmirjani, Amirmostafa y S. K. Sadrnezhaad. "Computational electromagnetics in plasmonic nanostructures". Journal of Materials Chemistry C 9, n.º 31 (2021): 9791–819. http://dx.doi.org/10.1039/d1tc01742j.
Texto completoStelz-Sullivan, Eleanor J., Barbara Marchetti y Tolga Karsili. "Simulating Electronic Absorption Spectra of Atmospherically Relevant Molecules: A Systematic Assignment for Enhancing Undergraduate STEM Education". Education Sciences 12, n.º 4 (1 de abril de 2022): 252. http://dx.doi.org/10.3390/educsci12040252.
Texto completoRaji, Kochandra y Choondal B. Sobhan. "Simulation and modeling of carbon nanotube synthesis: current trends and investigations". Nanotechnology Reviews 2, n.º 1 (1 de febrero de 2013): 73–105. http://dx.doi.org/10.1515/ntrev-2012-0038.
Texto completoChong, Song‐Ho y Sihyun Ham. "A New Computational Method for Protein–Ligand Binding Thermodynamics". Bulletin of the Korean Chemical Society 40, n.º 2 (febrero de 2019): 180–85. http://dx.doi.org/10.1002/bkcs.11681.
Texto completoYonchev, Dimitar, Martin Vogt y Jürgen Bajorath. "Compound optimization monitor (COMO) method for computational evaluation of progress in medicinal chemistry projects". Future Drug Discovery 1, n.º 2 (1 de octubre de 2019): FDD15. http://dx.doi.org/10.4155/fdd-2019-0016.
Texto completoAlluri, Venkata Sai Priyatham Varma, William (Hoang Chi Hieu) Nguyen y Amr Henni. "Determination of the Dissociation Constants (pKa) of Eight Amines of Importance in Carbon Capture: Computational Chemistry Calculations, and Artificial Neural Network Models". Liquids 3, n.º 2 (20 de mayo de 2023): 214–45. http://dx.doi.org/10.3390/liquids3020016.
Texto completoWadi, Basil, Ayub Golmakani, Tohid N.Borhani, Vasilije Manovic y Seyed Ali Nabavi. "Molecular Simulation Techniques as Applied to Silica and Carbon-Based Adsorbents for Carbon Capture". Energies 16, n.º 13 (28 de junio de 2023): 5013. http://dx.doi.org/10.3390/en16135013.
Texto completoJames, S., M. S. Anand, M. K. Razdan y S. B. Pope. "In Situ Detailed Chemistry Calculations in Combustor Flow Analyses". Journal of Engineering for Gas Turbines and Power 123, n.º 4 (1 de marzo de 1999): 747–56. http://dx.doi.org/10.1115/1.1384878.
Texto completoZhang, Yi, Yiduo Xiong y Yi Xiao. "3dDNA: A Computational Method of Building DNA 3D Structures". Molecules 27, n.º 18 (13 de septiembre de 2022): 5936. http://dx.doi.org/10.3390/molecules27185936.
Texto completoD’Alessio, Giuseppe, Alberto Cuoci, Gianmarco Aversano, Mauro Bracconi, Alessandro Stagni y Alessandro Parente. "Impact of the Partitioning Method on Multidimensional Adaptive-Chemistry Simulations". Energies 13, n.º 10 (18 de mayo de 2020): 2567. http://dx.doi.org/10.3390/en13102567.
Texto completoAbaffy, József y Szabina Fodor. "ABS-Based Direct Method for Solving Complex Systems of Linear Equations". Mathematics 9, n.º 19 (8 de octubre de 2021): 2527. http://dx.doi.org/10.3390/math9192527.
Texto completoHori, Kenzi, Hirotaka Sadatomi, Katsuhiko Okano, Michinori Sumimoto, Atsuo Miyamoto, Saori Hayashi y Hidetoshi Yamamoto. "An Attempt Method for Developing New Synthetic Routes by Fusing Computational Chemistry and Chemoinformatics:". Journal of Computer Aided Chemistry 8 (2007): 12–18. http://dx.doi.org/10.2751/jcac.8.12.
Texto completoEnisoğlu Atalay, Vildan y İbrahim Barış Ölüç. "Antioxidant activity of the hazelnut plant determination by computational chemistry methods". Main Group Chemistry 19, n.º 4 (23 de enero de 2021): 273–82. http://dx.doi.org/10.3233/mgc-200960.
Texto completoSaudi, Azali y A’qilah Ahmad Dahalan. "An Efficient Red–Black Skewed Modified Accelerated Arithmetic Mean Iterative Method for Solving Two-Dimensional Poisson Equation". Symmetry 14, n.º 5 (12 de mayo de 2022): 993. http://dx.doi.org/10.3390/sym14050993.
Texto completoAhn, Jung Min, Hongtae Kim, Jae Gab Cho, Taegu Kang, Yong-seok Kim y Jungwook Kim. "Parallelization of a 3-Dimensional Hydrodynamics Model Using a Hybrid Method with MPI and OpenMP". Processes 9, n.º 9 (30 de agosto de 2021): 1548. http://dx.doi.org/10.3390/pr9091548.
Texto completoShee, James, John L. Weber, David R. Reichman, Richard A. Friesner y Shiwei Zhang. "On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond". Journal of Chemical Physics 158, n.º 14 (14 de abril de 2023): 140901. http://dx.doi.org/10.1063/5.0134009.
Texto completoDatta, B. P. "Polynomial method of molecular isotopic abundance calculations: a computational note". Rapid Communications in Mass Spectrometry 11, n.º 16 (30 de octubre de 1997): 1767–74. http://dx.doi.org/10.1002/(sici)1097-0231(19971030)11:16<1767::aid-rcm23>3.0.co;2-d.
Texto completoCanedo, M. M. y J. L. González-Hernández. "KINMODEL (AGDC): a multipurpose computational method for kinetic treatment". Journal of Mathematical Chemistry 49, n.º 1 (26 de septiembre de 2010): 163–84. http://dx.doi.org/10.1007/s10910-010-9733-z.
Texto completoYUAN, Xigang y Guocong YU. "Computational Mass Transfer Method for Chemical Process Simulation". Chinese Journal of Chemical Engineering 16, n.º 4 (enero de 2008): 497–502. http://dx.doi.org/10.1016/s1004-9541(08)60113-5.
Texto completoDührkop, Kai. "Computational methods for small molecule identification". it - Information Technology 61, n.º 5-6 (25 de octubre de 2019): 285–92. http://dx.doi.org/10.1515/itit-2019-0033.
Texto completoTolpadi, A. K., I. Z. Hu, S. M. Correa y D. L. Burrus. "Coupled Lagrangian Monte Carlo PDF–CFD Computation of Gas Turbine Combustor Flowfields With Finite-Rate Chemistry". Journal of Engineering for Gas Turbines and Power 119, n.º 3 (1 de julio de 1997): 519–26. http://dx.doi.org/10.1115/1.2817015.
Texto completoDevaurs, Didier, Dinler Antunes y Lydia Kavraki. "Revealing Unknown Protein Structures Using Computational Conformational Sampling Guided by Experimental Hydrogen-Exchange Data". International Journal of Molecular Sciences 19, n.º 11 (31 de octubre de 2018): 3406. http://dx.doi.org/10.3390/ijms19113406.
Texto completoKunimoto, Ryo, Tomoyuki Miyao y Jürgen Bajorath. "Computational method for estimating progression saturation of analog series". RSC Advances 8, n.º 10 (2018): 5484–92. http://dx.doi.org/10.1039/c7ra13748f.
Texto completoDalla, Carlos Eduardo Rambalducci, Wellington Betencurte da Silva, Júlio Cesar Sampaio Dutra y Marcelo José Colaço. "A comparative study of gradient-based and meta-heuristic optimization methods using Griewank benchmark function/ Um estudo comparativo de métodos de otimização baseados em gradientes e meta-heurísticos usando a função de benchmark do Griewank". Brazilian Journal of Development 7, n.º 6 (7 de junio de 2021): 55341–50. http://dx.doi.org/10.34117/bjdv7n6-102.
Texto completoYu, Jianghong, Zhengbao Lei, Qishui Yao y Fenglin Zhou. "A Sigmoidal and Distance Combined Transformation Method for Nearly Singular Integral on Asymmetric Patch". Symmetry 12, n.º 6 (9 de junio de 2020): 983. http://dx.doi.org/10.3390/sym12060983.
Texto completoSuthanyawatchai, Narisara y Usa Onthong. "Adsorption of Hydrogen Sulfide, Carbondioxide and Methane by Zeolite (Ferrierite; H-FER): Computational Chemistry Method". Advanced Materials Research 356-360 (octubre de 2011): 707–11. http://dx.doi.org/10.4028/www.scientific.net/amr.356-360.707.
Texto completoMeyer, Ralf, Klemens S. Schmuck y Andreas W. Hauser. "Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations". Journal of Chemical Theory and Computation 15, n.º 11 (25 de septiembre de 2019): 6513–23. http://dx.doi.org/10.1021/acs.jctc.9b00708.
Texto completoMahmmod, Basheera M., Sadiq H. Abdulhussain, Marwah Abdulrazzaq Naser, Muntadher Alsabah, Abir Hussain y Dhiya Al-Jumeily. "3D Object Recognition Using Fast Overlapped Block Processing Technique". Sensors 22, n.º 23 (26 de noviembre de 2022): 9209. http://dx.doi.org/10.3390/s22239209.
Texto completoZeng, Xiongzhi, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li y Jinlong Yang. "Computational characterization of nanosystems". Chinese Journal of Chemical Physics 35, n.º 1 (febrero de 2022): 1–15. http://dx.doi.org/10.1063/1674-0068/cjcp2111233.
Texto completoLiu, Lei, Jan Gerit Brandenburg y Stefan Grimme. "On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights". Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 375, n.º 2101 (24 de julio de 2017): 20170006. http://dx.doi.org/10.1098/rsta.2017.0006.
Texto completoNardi, Alessandro Nicola, Alessio Olivieri, Andrea Amadei, Riccardo Salvio y Marco D’Abramo. "Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis". Molecules 28, n.º 5 (24 de febrero de 2023): 2152. http://dx.doi.org/10.3390/molecules28052152.
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