Relevant bibliographies by topics / Computer aided molecular and material design

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers

Academic literature on the topic 'Computer aided molecular and material design'

Author: Grafiati
Published: 4 June 2021
Last updated: 15 February 2022

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Journal articles on the topic "Computer aided molecular and material design"

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SEVERAL AUTHORS, SEVERAL AUTHORS. "ChemInform Abstract: Computer-Aided Molecular Design. Applications in Agrochemicals, Materials, and Pharmaceuticals." ChemInform 26, no. 45 (2010): no. http://dx.doi.org/10.1002/chin.199545318.

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Iyama, Tetsuji, Hiroshi Kawabata, and Hiroto Tachikawa. "Computer aided-molecular design of high performance nano-carbon materials: Na+ on graphenes." Thin Solid Films 516, no. 9 (2008): 2611–14. http://dx.doi.org/10.1016/j.tsf.2007.04.140.

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Kim, Man Sig, and Eui Yeol Lee. "Development of Computer Assisted Tool Design for Material Forming Processes." Solid State Phenomena 116-117 (October 2006): 669–72. http://dx.doi.org/10.4028/www.scientific.net/ssp.116-117.669.

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Current practice in designing tooling components for semisolid processing requires extensive commitments of human resources. Even when utilizing currently available Computer Aided Design (CAD) systems, tool design remains a complex task requiring large amount of design knowledge. Considerations such as part material, tool material, characteristics of die filling, flow behavior of semisolid slurries must be carefully thought by the tool designer to reach an acceptable tooling solution. This paper proposes the framework for computer assisted tool design by integrating tool design domain knowledg
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Kottmann, Jakob S., Mario Krenn, Thi Ha Kyaw, Sumner Alperin-Lea, and Alán Aspuru-Guzik. "Quantum computer-aided design of quantum optics hardware." Quantum Science and Technology 6, no. 3 (2021): 035010. http://dx.doi.org/10.1088/2058-9565/abfc94.

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Pichierri, Fabio. "Computer-aided design of nanostructured materials containing trisaza-bridged [60]fullerene." Physica E: Low-dimensional Systems and Nanostructures 29, no. 3-4 (2005): 689–92. http://dx.doi.org/10.1016/j.physe.2005.06.055.

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Choo, E. B. L., J. A. C. Stewart, and V. F. Fusco. "Computer-aided design of nonlinear optimum output power mesfet oscillator." Microwave and Optical Technology Letters 1, no. 8 (1988): 277–81. http://dx.doi.org/10.1002/mop.4650010802.

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JUNGSUTTIWONG, SIRIPORN, SUPAWADEE NAMUANGRAK, VINICH PROMARAK, TAWEESAK SUDYOADSUK та SORNTHEP VANNARAT. "COMPUTER-AIDED DESIGN OF OLED MATERIALS: A MOLECULAR MODELING APPROACH FOR OPTICAL PROPERTIES OF α-FLUORENYL OLIGOTHIOPHENES". Journal of Theoretical and Computational Chemistry 09, № 06 (2010): 993–1007. http://dx.doi.org/10.1142/s0219633610006158.

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Mono- and di-substituted α-fluorenyl oligothiophenes, FTn and FTFn (n is the number of thiophene units), have been investigated by efficient theoretical approaches, DFT and TDDFT with hybrid functional, B3LYP, and split valence plus polarization (SVP) basis set. The conjugation length was extended by increasing the number thiophene units up to pentamer (n = 1-5). According to our results, the structural and optical properties of these materials can be tuned by varying the number of thiophene units. We also reported a maximum absorption and a maximum emission of an ideal polymer which are in ve
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Devarajan, Padma V., Ganeshchandra S. Sonavane, and Mukesh Doble. "Computer-Aided Molecular Modeling: A Predictive Approach in the Design of Nanoparticulate Drug Delivery System." Journal of Biomedical Nanotechnology 1, no. 4 (2005): 375–83. http://dx.doi.org/10.1166/jbn.2005.051.

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Jin, Yuanyuan, Shuai Fan, Guangxin Lv, et al. "Computer-aided drug design of capuramycin analogues as anti-tuberculosis antibiotics by 3D-QSAR and molecular docking." Open Chemistry 15, no. 1 (2017): 299–307. http://dx.doi.org/10.1515/chem-2017-0039.

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AbstractCapuramycin and a few semisynthetic derivatives have shown potential as anti-tuberculosis antibiotics.To understand their mechanism of action and structureactivity relationships a 3D-QSAR and molecular docking studies were performed. A set of 52 capuramycin derivatives for the training set and 13 for the validation set was used. A highly predictive MFA model was obtained with crossvalidated q2 of 0.398, and non-cross validated partial least-squares (PLS) analysis showed a conventional r2 of 0.976 and r2pred of 0.839. The model has an excellent predictive ability. Combining the 3D-QSAR
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Adetunji, Olayide Rasaq, Adetona John Adeyemi, and Kayode Iliyasu Okediran. "Computer Aided Design and Analysis of Prototype Rotary Furnace Using Visual Basic Software." Solid State Phenomena 246 (February 2016): 207–12. http://dx.doi.org/10.4028/www.scientific.net/ssp.246.207.

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The rising demand for high quality castings necessitates that vast amount of manufacturing knowledge be incorporated in manufacturing system like computer aided design and manufacturing. Rotary furnace fabrication involves several critical parameters like, capacity of furnace, flame length, length of furnace due to the available installation space and determination of type and thickness of materials needed. A complex relationship exists between these fabrication parameters and hence there is a need to develop models which can capture this complex interrelationship and enable fast computation.
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Dissertations / Theses on the topic "Computer aided molecular and material design"

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Zarnecka, J. M. "Assessing and developing methods to explore the role of molecular shape in computer-aided drug design." Thesis, Liverpool John Moores University, 2018. http://researchonline.ljmu.ac.uk/8888/.

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Shape-based approaches have many potential areas for development in the future for application to in silico pharmacology. Further exploration of the role of molecular shape may lead to better understanding of the substrate specificity of enzymes and the possibility to reduce toxic effects that may be caused by ligands binding to undesired target proteins. Methods exploiting molecular shape for activity and toxicity prediction might have a great influence on the drug discovery process. There are different approaches that might be used for this purpose, e.g. shape fingerprints and shape multipol
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Aeberhard, Philippe C. "Computational modelling of structure and dynamics in lightweight hydrides." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:bfaf28b1-da03-4ce9-8577-5e8c18eb05ae.

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Hydrogen storage in lightweight hydrides continues to attract significant interest as the lack of a safe and efficient storage of hydrogen remains the major technological barrier to the widespread use of hydrogen as a fuel. The metal borohydrides Ca(BH₄)₂ and LiBH₄ form the subject of this thesis; three aspects of considerable academic interest were investigated by density functional theory (DFT) and molecular dynamics (MD) modelling. (i) High-pressure crystal structures of Ca(BH₄)₂ were predicted from a structural analogy between metal borohydrides and isoelectronic metal oxides. The structur
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Seiser, Bernhard Josef. "Topologically close-packed phase prediction in Ni-based superalloys : phenomenological structure maps and bond-order potential theory." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:4298ebde-4b32-4dcc-b294-649493f9146c.

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Single crystal nickel-based superalloys are used in modern gas turbines because of their remarkable resistance to creep deformation at elevated temperatures, which is ensured by the addition of significant amounts of refractory elements. Too high concentrations of refractory elements can lead to the formation of topologically-close packed (TCP) phases during exposure to conditions of high temperature and stress which result in the degradation of the creep properties. The traditional methods for predicting the occurrence of TCP phases in Ni-based superalloys have been based on the PHACOMP and n
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Luccarelli, James Walter. "Conformational control by intramolecular hydrogen bonding." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:48b80a00-cad2-46be-9791-5acab5761ff2.

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Hydrogen bonds are directional, non-covalent interactions between hydrogen and electronegative atoms. Although generally weak, these interactions are critical to the stability of many biological systems including proteins and DNA. This dissertation explores small molecules in which an intramolecular hydrogen bond is the key determinant of conformation. Chapter 1 introduces the protein Grb2 SH3C, details its role in cancer signalling, and delineates the idea of peptidomimetics—small molecules which are functionalized to mimic the structure of a peptide and disrupt protein-protein interactions.
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Hodgkin, E. E. "Molecular similarity in computer-aided molecular design." Thesis, University of Oxford, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.379971.

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Lee, Devin. "Computer aided design for molecular inhibitors." Thesis, McGill University, 2010. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=86881.

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In-silico methods used to aid the development of therapeutic drugs have gained utility in the recent past and continue to grow in importance. Small molecule drugs for the use in the treatment of type 2 diabetes were designed using computational methods to probe the active site of Dipeptidyl Peptidase IV (DPP-IV) and were subsequently synthesized and tested in-vitro. A number of pseudodipeptides formed from derivatives of tryptophan and proline were synthesized. The effects of a tetrazole group on the pyrrolidine of proline were studied, as well as the effect of protecting groups on the activit
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Gianella-Borradori, Matteo Luca. "The identification & optimisation of endogenous signalling pathway modulators." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:4c87de5d-24a7-4998-8edb-917c3922aae1.

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<strong>Chapter 1</strong> Provides an overview of drug discovery with particular emphasis on library selection and hit identification methods using virtual based approaches. <strong>Chapter 2</strong> Gives an outline of the bone morphogenetic protein (BMP) signalling pathway and literature BMP pathway modulators. The association between the regulation of BMP pathway and cardiomyogenesis is also described. <strong>Chapter 3</strong> Describes the use of ligand based virtual screening to discover small molecule activators of the BMP signalling pathway. A robust cell based BMP responsive gene a
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O'Sullivan, Melanie Claire. "Template directed synthesis of porphyrin nanorings." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:c500c594-fa28-4857-b74e-b80d14b87202.

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This thesis describes supramolecular approaches to porphyrin nanorings. Cyclic porphyrin arrays resemble natural light harvesting systems, and it is of interest to probe the photophysical effects of bending the porphyrin aromatic π-system. A general overview of the synthesis and photophysical properties of porphyrins and their arrays is carried out in Chapter 1. The electronic structure of porphyrins is examined, and how conformational effects in oligomers, such as inter-porphyrin torsional angle and backbone bending influence the π-conjugation pathway. The structures of light harvesting compl
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Wu, Yue. "Computer-aided design of cellular manufacturing layout." Thesis, Durham University, 1999. http://etheses.dur.ac.uk/1464/.

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Austin, Nick Donnelly. "Tools for Computer-Aided Molecular and Mixture Design." Research Showcase @ CMU, 2017. http://repository.cmu.edu/dissertations/894.

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This thesis explores mathematical optimization techniques to address the computeraided molecular and mixture design problems (CAMD/CAMxD). In particular, we leverage the power of mixed-integer linear programs (MILPs) to quickly and efficiently design over the massive chemical search space. These MILPs, when coupled with state-ofthe- art derivative-free optimization (DFO) methods, make for an efficient optimization strategy when designing mixtures of molecules or when considering a single molecule design problem that involves difficult thermodynamics or process models. In the first chapter, we
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Books on the topic "Computer aided molecular and material design"

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Reynolds, Charles H., M. Katharine Holloway, and Harold K. Cox, eds. Computer-Aided Molecular Design. American Chemical Society, 1995. http://dx.doi.org/10.1021/bk-1995-0589.

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1952-, Blain W. R., and Wilde, W. P. De 1946-, eds. Computer aided design in composite material technology IV. Computational Mechanics Publications, 1994.

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1952-, Blain W. R., and Wilde, W. P. de 1946-, eds. Computer aided design in composite material technology V. Computational Mechanics Publications, 1996.

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Advani, S. G. Computer Aided Design in Composite Material Technology III. Springer Netherlands, 1992.

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International Conference on Computer Aided Design in Composite Material Technology (3rd 1992 University of Delaware). Computer aided design in composite material technology III. Edited by Advani Suresh G. Computational Mechanics Publications, 1992.

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Advani, S. G., W. R. Blain, W. P. de Wilde, J. W. Gillespie, and O. H. Griffin, eds. Computer Aided Design in Composite Material Technology III. Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-011-2874-2.

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Meniai, A. H. Computer aided molecular design of solvents for liquid-liquid extraction. UMIST, 1990.

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Digital fabrications: Architectural and material techniques. Princeton Architectural Press, 2009.

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International, Conference on Computer Aided Design in Composite Material Technology (2nd 1990 Brussels Belgium). Composite materials: Design and analysis : proceedings of the second International Conference on Computer Aided Design in Composite Material Technology. Computational Mechanics Publications, 1990.

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Fen zi mo ni yu ji suan ji fu zhu yao wu she ji. Shanghai jiao tong da xue chu ban she, 2012.

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Book chapters on the topic "Computer aided molecular and material design"

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Papadopoulos, Athanasios I., Theodoros Zarogiannis, and Panos Seferlis. "Computer-aided Molecular Design of CO2Capture Solvents and Mixtures." In Process Systems and Materials for CO2Capture. John Wiley & Sons, Ltd, 2017. http://dx.doi.org/10.1002/9781119106418.ch7.

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Fekete, Zoltán A. "Molecular Orbital Theory Predictions for Photophysical Properties of Polymers: Toward Computer-Aided Design of New Luminescent Materials." In ACS Symposium Series. American Chemical Society, 2005. http://dx.doi.org/10.1021/bk-2005-0916.ch006.

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Lowther, D. A., and P. P. Silvester. "Magnetic Material Representation." In Computer-Aided Design in Magnetics. Springer Berlin Heidelberg, 1986. http://dx.doi.org/10.1007/978-3-642-70671-4_2.

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Yu, Wenbo, and Alexander D. MacKerell. "Computer-Aided Drug Design Methods." In Methods in Molecular Biology. Springer New York, 2016. http://dx.doi.org/10.1007/978-1-4939-6634-9_5.

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Agnihotry, Shikha, Rajesh Kumar Pathak, Ajeet Srivastav, Pradeep Kumar Shukla, and Budhayash Gautam. "Molecular Docking and Structure-Based Drug Design." In Computer-Aided Drug Design. Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-6815-2_6.

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Shukla, Rohit, and Timir Tripathi. "Molecular Dynamics Simulation of Protein and Protein–Ligand Complexes." In Computer-Aided Drug Design. Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-6815-2_7.

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Gutiérrez-de-Terán, Hugo, Henrik Keränen, Jhonny Azuaje, David Rodríguez, Johan Åqvist, and Eddy Sotelo. "Computer-Aided Design of GPCR Ligands." In Methods in Molecular Biology. Springer New York, 2015. http://dx.doi.org/10.1007/978-1-4939-2336-6_19.

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Talevi, Alan. "Computer-Aided Drug Design: An Overview." In Methods in Molecular Biology. Springer New York, 2018. http://dx.doi.org/10.1007/978-1-4939-7756-7_1.

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Tiwari, Apoorv, Ravendra P. Chauhan, Aparna Agarwal, and P. W. Ramteke. "Molecular Modeling of Proteins: Methods, Recent Advances, and Future Prospects." In Computer-Aided Drug Design. Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-6815-2_2.

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Goetschalckx, Marc. "Computer Aided Design of Industrial Logistics Systems." In Progress in Material Handling and Logistics. Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-84356-3_14.

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Conference papers on the topic "Computer aided molecular and material design"

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Bulovi, Vladimir, Kevin Ryu, Charles Sodini, et al. "Molecular Organic Electronic Circuits." In 2006 IEEE/ACM International Conference on Computer Aided Design. IEEE, 2006. http://dx.doi.org/10.1109/iccad.2006.320130.

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Gao, Zhan, Yonghua Chen, and Lili Lian. "Haptic Aided Soft-touch Multi-material Product Design." In 2006 IEEE Symposium on Virtual Environments, Human-Computer Interfaces and Measurement Systems. IEEE, 2006. http://dx.doi.org/10.1109/vecims.2006.250786.

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Ackermann, Ernest C., and William R. Pope. "Computer aided program design experiments: diagrammatic versus textual material." In the twentieth SIGCSE technical symposium. ACM Press, 1989. http://dx.doi.org/10.1145/65293.71199.

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Jiang, Hua, Marc D. Riedel, and Keshab K. Parhi. "Digital logic with molecular reactions." In 2013 IEEE/ACM International Conference on Computer-Aided Design (ICCAD). IEEE, 2013. http://dx.doi.org/10.1109/iccad.2013.6691194.

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Wilden, J., H. Frank, and T. Müller. "Computer Aided Coating Design." In ITSC 2000, edited by Christopher C. Berndt. ASM International, 2000. http://dx.doi.org/10.31399/asm.cp.itsc2000p0211.

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Abstract The crystal structure of the coating depends on the splashing and solidification of the sprayed particles. The splashing of the particles is simulated by commercial software taking temperature dependent parameters like melt viscosity and surface tension into account. This article provides the theoretical background and the experimental verification. The steps of simulation solidification, splashing, and heat and momentum transfer help to develop novel coating systems with defined microstructure and shorten the time to market. Experimental investigations were carried out using Ni and N
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Carmona, Josep, Jordi Cortadella, Yousuke Takada, and Ferdinand Peper. "From molecular interactions to gates: a systematic approach." In 2006 IEEE/ACM International Conference on Computer Aided Design. IEEE, 2006. http://dx.doi.org/10.1109/iccad.2006.320094.

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Niemier, Michael, Michael Crocker, X. Hu, and Marya Lieberman. "Using CAD to Shape Experiments in Molecular QCA." In 2006 IEEE/ACM International Conference on Computer Aided Design. IEEE, 2006. http://dx.doi.org/10.1109/iccad.2006.320096.

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Yuan Zhu and Zuyao Zhang. "Research on users' product material perception." In 2009 IEEE 10th International Conference on Computer-Aided Industrial Design & Conceptual Design. IEEE, 2009. http://dx.doi.org/10.1109/caidcd.2009.5374956.

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Jin Wang, Lufang Zhang, and Xiaojian Liu. "Material application and innovation in furniture design." In 2009 IEEE 10th International Conference on Computer-Aided Industrial Design & Conceptual Design. IEEE, 2009. http://dx.doi.org/10.1109/caidcd.2009.5375316.

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Kuo, Shih-hsien, and Jacob White. "A Spectrally Accurate Integral Equation Solver for Molecular Surface Electrostatics." In 2006 IEEE/ACM International Conference on Computer Aided Design. IEEE, 2006. http://dx.doi.org/10.1109/iccad.2006.320095.

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