Статті в журналах з теми "Computational Chemistry Method"
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Zhou, Lei, Wanhui Zhao, and Haiqiao Wei. "Effect of improved accelerating method on efficient chemistry calculations in diesel engine." International Journal of Engine Research 19, no. 8 (September 18, 2017): 839–53. http://dx.doi.org/10.1177/1468087417731438.
Повний текст джерелаLam, S. H. "REDUCED CHEMISTRY MODELING IN REACTING FLOWS." International Journal of Modern Physics C 05, no. 02 (April 1994): 225–27. http://dx.doi.org/10.1142/s0129183194000209.
Повний текст джерелаAristoff, David. "An ergodic theorem for the weighted ensemble method." Journal of Applied Probability 59, no. 1 (January 18, 2022): 152–66. http://dx.doi.org/10.1017/jpr.2021.38.
Повний текст джерелаKhadka, Deba Bahadur. "Development of Computational Research Methods and Application in Chemistry." NUTA Journal 5, no. 1-2 (December 31, 2018): 72–78. http://dx.doi.org/10.3126/nutaj.v5i1-2.23460.
Повний текст джерелаLiang, Long, Song-Charng Kong, Chulhwa Jung, and 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, no. 1 (February 28, 2006): 271–78. http://dx.doi.org/10.1115/1.2204979.
Повний текст джерелаPurwiandono, Gani. "Development of Computational-based Visualization Method in Physical Chemistry Practical Course." International Journal of Science and Applied Science: Conference Series 2, no. 1 (December 10, 2017): 114. http://dx.doi.org/10.20961/ijsascs.v2i1.16692.
Повний текст джерелаZhang, Ruiqing. "Analysis of mathematical methods and principles of molecular dynamics and monte carlo method." Theoretical and Natural Science 5, no. 1 (May 25, 2023): 395–401. http://dx.doi.org/10.54254/2753-8818/5/20230252.
Повний текст джерелаFilho, Eloi Alves da Silva, Fabricio Uliana, Stêner Romanel Ambrozio, Cleverton Oliveira, Renan Martin, and Arlan da Silva Gonçalves. "COMPUTATIONAL STUDY OF ORGANIC COMPOUNDS – AN APPLICATION FOR LEARNING IN CHEMISTRY." Revista Ifes Ciência 5, no. 1 (November 22, 2019): 257–66. http://dx.doi.org/10.36524/ric.v5i1.293.
Повний текст джерелаPrakoso, Nurcahyo Iman, Lukman Hakim, and 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, no. 1 (December 31, 2017): 28–39. http://dx.doi.org/10.20885/ijcr.vol2.iss1.art4.
Повний текст джерелаAithal, S. M. "Charged Species Concentration in Combusting Mixtures Using Equilibrium Chemistry." Journal of Combustion 2018 (October 4, 2018): 1–11. http://dx.doi.org/10.1155/2018/9047698.
Повний текст джерелаWerstiuk, Nick Henry, and David Andrew. "A study of thermodynamic acidities of enols with the semiempirical computational method AM1." Canadian Journal of Chemistry 68, no. 8 (August 1, 1990): 1467–69. http://dx.doi.org/10.1139/v90-224.
Повний текст джерелаZhang, Mingjie, Jiangang Yang, Wanfu Zhang, and Qianlei Gu. "Orbit Decomposition Method for Rotordynamic Coefficients Identification of Annular Seals." Applied Sciences 11, no. 9 (May 7, 2021): 4237. http://dx.doi.org/10.3390/app11094237.
Повний текст джерелаVigren, Erik. "Analytic model of comet ionosphere chemistry." Astronomy & Astrophysics 616 (August 2018): A59. http://dx.doi.org/10.1051/0004-6361/201832704.
Повний текст джерелаMalau, Nur Aisah, and 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, no. 2 (August 23, 2021): 79. http://dx.doi.org/10.24114/ijcst.v4i2.27601.
Повний текст джерелаPastorczak, Ewa, and Katarzyna Pernal. "ERPA–APSG: a computationally efficient geminal-based method for accurate description of chemical systems." Physical Chemistry Chemical Physics 17, no. 14 (2015): 8622–26. http://dx.doi.org/10.1039/c4cp05958a.
Повний текст джерелаLing, Lixia, Maohong Fan, Baojun Wang, and Riguang Zhang. "Application of computational chemistry in understanding the mechanisms of mercury removal technologies: a review." Energy & Environmental Science 8, no. 11 (2015): 3109–33. http://dx.doi.org/10.1039/c5ee02255j.
Повний текст джерелаHuzinaga, Sigeru. "1994 Polanyi Award Lecture Concept of active electrons in chemistry." Canadian Journal of Chemistry 73, no. 5 (May 1, 1995): 619–28. http://dx.doi.org/10.1139/v95-080.
Повний текст джерелаKODAMA, Koichi, Arwan SYAH, Kazutomo KAWAGUCHI, Toru MATSUI, Hidemi NAGAO, and Yasuteru SHIGETA. "The Study of the Octanol-Water Partition Coefficient by the Computational Chemistry Method." Journal of Computer Chemistry, Japan 18, no. 5 (2019): 241–43. http://dx.doi.org/10.2477/jccj.2019-0047.
Повний текст джерелаNakamura, K., T. Nakamoto, and T. Moriizumi. "Prediction of quartz crystal microbalance gas sensor responses using a computational chemistry method." Sensors and Actuators B: Chemical 61, no. 1-3 (December 1999): 6–11. http://dx.doi.org/10.1016/s0925-4005(99)00071-4.
Повний текст джерелаAmirjani, Amirmostafa, and S. K. Sadrnezhaad. "Computational electromagnetics in plasmonic nanostructures." Journal of Materials Chemistry C 9, no. 31 (2021): 9791–819. http://dx.doi.org/10.1039/d1tc01742j.
Повний текст джерелаStelz-Sullivan, Eleanor J., Barbara Marchetti, and Tolga Karsili. "Simulating Electronic Absorption Spectra of Atmospherically Relevant Molecules: A Systematic Assignment for Enhancing Undergraduate STEM Education." Education Sciences 12, no. 4 (April 1, 2022): 252. http://dx.doi.org/10.3390/educsci12040252.
Повний текст джерелаRaji, Kochandra, and Choondal B. Sobhan. "Simulation and modeling of carbon nanotube synthesis: current trends and investigations." Nanotechnology Reviews 2, no. 1 (February 1, 2013): 73–105. http://dx.doi.org/10.1515/ntrev-2012-0038.
Повний текст джерелаChong, Song‐Ho, and Sihyun Ham. "A New Computational Method for Protein–Ligand Binding Thermodynamics." Bulletin of the Korean Chemical Society 40, no. 2 (February 2019): 180–85. http://dx.doi.org/10.1002/bkcs.11681.
Повний текст джерелаYonchev, Dimitar, Martin Vogt, and Jürgen Bajorath. "Compound optimization monitor (COMO) method for computational evaluation of progress in medicinal chemistry projects." Future Drug Discovery 1, no. 2 (October 1, 2019): FDD15. http://dx.doi.org/10.4155/fdd-2019-0016.
Повний текст джерелаAlluri, Venkata Sai Priyatham Varma, William (Hoang Chi Hieu) Nguyen, and 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, no. 2 (May 20, 2023): 214–45. http://dx.doi.org/10.3390/liquids3020016.
Повний текст джерелаWadi, Basil, Ayub Golmakani, Tohid N.Borhani, Vasilije Manovic, and Seyed Ali Nabavi. "Molecular Simulation Techniques as Applied to Silica and Carbon-Based Adsorbents for Carbon Capture." Energies 16, no. 13 (June 28, 2023): 5013. http://dx.doi.org/10.3390/en16135013.
Повний текст джерелаJames, S., M. S. Anand, M. K. Razdan, and S. B. Pope. "In Situ Detailed Chemistry Calculations in Combustor Flow Analyses." Journal of Engineering for Gas Turbines and Power 123, no. 4 (March 1, 1999): 747–56. http://dx.doi.org/10.1115/1.1384878.
Повний текст джерелаZhang, Yi, Yiduo Xiong, and Yi Xiao. "3dDNA: A Computational Method of Building DNA 3D Structures." Molecules 27, no. 18 (September 13, 2022): 5936. http://dx.doi.org/10.3390/molecules27185936.
Повний текст джерелаD’Alessio, Giuseppe, Alberto Cuoci, Gianmarco Aversano, Mauro Bracconi, Alessandro Stagni, and Alessandro Parente. "Impact of the Partitioning Method on Multidimensional Adaptive-Chemistry Simulations." Energies 13, no. 10 (May 18, 2020): 2567. http://dx.doi.org/10.3390/en13102567.
Повний текст джерелаAbaffy, József, and Szabina Fodor. "ABS-Based Direct Method for Solving Complex Systems of Linear Equations." Mathematics 9, no. 19 (October 8, 2021): 2527. http://dx.doi.org/10.3390/math9192527.
Повний текст джерелаHori, Kenzi, Hirotaka Sadatomi, Katsuhiko Okano, Michinori Sumimoto, Atsuo Miyamoto, Saori Hayashi, and 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.
Повний текст джерелаEnisoğlu Atalay, Vildan, and İbrahim Barış Ölüç. "Antioxidant activity of the hazelnut plant determination by computational chemistry methods." Main Group Chemistry 19, no. 4 (January 23, 2021): 273–82. http://dx.doi.org/10.3233/mgc-200960.
Повний текст джерелаSaudi, Azali, and A’qilah Ahmad Dahalan. "An Efficient Red–Black Skewed Modified Accelerated Arithmetic Mean Iterative Method for Solving Two-Dimensional Poisson Equation." Symmetry 14, no. 5 (May 12, 2022): 993. http://dx.doi.org/10.3390/sym14050993.
Повний текст джерелаAhn, Jung Min, Hongtae Kim, Jae Gab Cho, Taegu Kang, Yong-seok Kim, and Jungwook Kim. "Parallelization of a 3-Dimensional Hydrodynamics Model Using a Hybrid Method with MPI and OpenMP." Processes 9, no. 9 (August 30, 2021): 1548. http://dx.doi.org/10.3390/pr9091548.
Повний текст джерелаShee, James, John L. Weber, David R. Reichman, Richard A. Friesner, and 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, no. 14 (April 14, 2023): 140901. http://dx.doi.org/10.1063/5.0134009.
Повний текст джерелаDatta, B. P. "Polynomial method of molecular isotopic abundance calculations: a computational note." Rapid Communications in Mass Spectrometry 11, no. 16 (October 30, 1997): 1767–74. http://dx.doi.org/10.1002/(sici)1097-0231(19971030)11:16<1767::aid-rcm23>3.0.co;2-d.
Повний текст джерелаCanedo, M. M., and J. L. González-Hernández. "KINMODEL (AGDC): a multipurpose computational method for kinetic treatment." Journal of Mathematical Chemistry 49, no. 1 (September 26, 2010): 163–84. http://dx.doi.org/10.1007/s10910-010-9733-z.
Повний текст джерелаYUAN, Xigang, and Guocong YU. "Computational Mass Transfer Method for Chemical Process Simulation." Chinese Journal of Chemical Engineering 16, no. 4 (January 2008): 497–502. http://dx.doi.org/10.1016/s1004-9541(08)60113-5.
Повний текст джерелаDührkop, Kai. "Computational methods for small molecule identification." it - Information Technology 61, no. 5-6 (October 25, 2019): 285–92. http://dx.doi.org/10.1515/itit-2019-0033.
Повний текст джерелаTolpadi, A. K., I. Z. Hu, S. M. Correa, and 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, no. 3 (July 1, 1997): 519–26. http://dx.doi.org/10.1115/1.2817015.
Повний текст джерелаDevaurs, Didier, Dinler Antunes, and Lydia Kavraki. "Revealing Unknown Protein Structures Using Computational Conformational Sampling Guided by Experimental Hydrogen-Exchange Data." International Journal of Molecular Sciences 19, no. 11 (October 31, 2018): 3406. http://dx.doi.org/10.3390/ijms19113406.
Повний текст джерелаKunimoto, Ryo, Tomoyuki Miyao, and Jürgen Bajorath. "Computational method for estimating progression saturation of analog series." RSC Advances 8, no. 10 (2018): 5484–92. http://dx.doi.org/10.1039/c7ra13748f.
Повний текст джерелаDalla, Carlos Eduardo Rambalducci, Wellington Betencurte da Silva, Júlio Cesar Sampaio Dutra, and 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, no. 6 (June 7, 2021): 55341–50. http://dx.doi.org/10.34117/bjdv7n6-102.
Повний текст джерелаYu, Jianghong, Zhengbao Lei, Qishui Yao, and Fenglin Zhou. "A Sigmoidal and Distance Combined Transformation Method for Nearly Singular Integral on Asymmetric Patch." Symmetry 12, no. 6 (June 9, 2020): 983. http://dx.doi.org/10.3390/sym12060983.
Повний текст джерелаSuthanyawatchai, Narisara, and Usa Onthong. "Adsorption of Hydrogen Sulfide, Carbondioxide and Methane by Zeolite (Ferrierite; H-FER): Computational Chemistry Method." Advanced Materials Research 356-360 (October 2011): 707–11. http://dx.doi.org/10.4028/www.scientific.net/amr.356-360.707.
Повний текст джерелаMeyer, Ralf, Klemens S. Schmuck, and 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, no. 11 (September 25, 2019): 6513–23. http://dx.doi.org/10.1021/acs.jctc.9b00708.
Повний текст джерелаMahmmod, Basheera M., Sadiq H. Abdulhussain, Marwah Abdulrazzaq Naser, Muntadher Alsabah, Abir Hussain, and Dhiya Al-Jumeily. "3D Object Recognition Using Fast Overlapped Block Processing Technique." Sensors 22, no. 23 (November 26, 2022): 9209. http://dx.doi.org/10.3390/s22239209.
Повний текст джерелаZeng, Xiongzhi, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li, and Jinlong Yang. "Computational characterization of nanosystems." Chinese Journal of Chemical Physics 35, no. 1 (February 2022): 1–15. http://dx.doi.org/10.1063/1674-0068/cjcp2111233.
Повний текст джерелаLiu, Lei, Jan Gerit Brandenburg, and 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, no. 2101 (July 24, 2017): 20170006. http://dx.doi.org/10.1098/rsta.2017.0006.
Повний текст джерелаNardi, Alessandro Nicola, Alessio Olivieri, Andrea Amadei, Riccardo Salvio, and Marco D’Abramo. "Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis." Molecules 28, no. 5 (February 24, 2023): 2152. http://dx.doi.org/10.3390/molecules28052152.
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