Добірка наукової літератури з теми "Transition path identification"
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Статті в журналах з теми "Transition path identification"
Zahn, Dirk. "Unprejudiced identification of reaction mechanisms from biased transition path sampling." Journal of Chemical Physics 123, no. 4 (July 22, 2005): 044104. http://dx.doi.org/10.1063/1.1950672.
Повний текст джерелаBest, Robert B., та Gerhard Hummer. "Microscopic interpretation of folding ϕ-values using the transition path ensemble". Proceedings of the National Academy of Sciences 113, № 12 (8 березня 2016): 3263–68. http://dx.doi.org/10.1073/pnas.1520864113.
Повний текст джерелаLi, Hao, Ying Qiao, Zongxiang Lu, and Baosen Zhang. "Power System Transition with Multiple Flexibility Resources: A Data-Driven Approach." Sustainability 14, no. 5 (February 24, 2022): 2656. http://dx.doi.org/10.3390/su14052656.
Повний текст джерелаWang, Xuechun, Songze Wu, Dongyan Wang, and Yuyu Wei. "Multifunctional Identification and Transition Path of Rural Homesteads: A Case Study of Jilin Province." Land 13, no. 10 (September 30, 2024): 1590. http://dx.doi.org/10.3390/land13101590.
Повний текст джерелаSetiartiti, Lilies, and Wafiyulloh Mubarrok. "Bantul's renewable energy potential: mapping the path to successful electricity transition." E3S Web of Conferences 508 (2024): 02008. http://dx.doi.org/10.1051/e3sconf/202450802008.
Повний текст джерелаLv, Huiying, Yuan Zhang, and Jie Wang. "Network Threat Identification and Analysis Based on a State Transition Graph." Cybernetics and Information Technologies 13, Special-Issue (December 1, 2013): 51–61. http://dx.doi.org/10.2478/cait-2013-0037.
Повний текст джерелаValerio, Paolo, Roberto Vitelli, Anna Lisa Amodeo, Alain Giami, and Cristiano Scandurra. "Gender Identification and Transition Path in Italian Trans Population: The Decline of the Genitals Centrality." Journal of Sexual Medicine 14, no. 5 (May 2017): e240. http://dx.doi.org/10.1016/j.jsxm.2017.04.679.
Повний текст джерелаLee, Yong-Sok, Victor W. Pike, and Milan Hodoscek. "Identification of the Transition States in the Inversion of 1,4-Benzodiazepines with theAb InitioReplica Path Method." Journal of Physical Chemistry A 112, no. 7 (February 2008): 1604–11. http://dx.doi.org/10.1021/jp077738o.
Повний текст джерелаPavlenko, K. V., and A. A. Bochaver. "Subjective Well-Being of School Students in Situation of Self-Identification." Психологическая наука и образование 25, no. 6 (2020): 51–62. http://dx.doi.org/10.17759/pse.2020250605.
Повний текст джерелаZahn, Dirk. "Publisher’s Note: “Unprejudiced identification of reaction mechanisms from biased transition path sampling” [J. Chem. Phys. 123, 044104 (2005)]." Journal of Chemical Physics 123, no. 9 (September 2005): 099901. http://dx.doi.org/10.1063/1.2049272.
Повний текст джерелаДисертації з теми "Transition path identification"
Milia, Valentin. "Couplage de modèles de chimie quantique et d'algorithmes haute performance pour l'exploration globale du paysage énergétique de systèmes atomiques et moléculaires." Electronic Thesis or Diss., Université de Toulouse (2023-....), 2024. http://www.theses.fr/2024TLSEP095.
Повний текст джерелаThe primary aim of this thesis is to develop efficient methods for characterizing molecular conformations at a quantum level. Various methods devoted to the computation of molecular potential energy are reviewed, as well as the most popular potential energy surfaces (PES) global exploration schemes. In this context, a key contribution of this thesis is the coupling of the robotics-inspired Iterative Global exploration and LOcal Optimization (IGLOO) method, implemented in the MoMA software, with the quantum Density-Functional based Tight-Binding (DFTB) potential, implemented in the deMonNano software. The IGLOO algorithm integrates the motion planning Rapidly-exploring Random Trees (RRT) algorithm with local optimization and structural filtering. A proof of concept has been done through the identification of low-energy conformations of the alanine dipeptide.The IGLOO/DFTB coupling has been applied to the mapping of the PES of three close-sized molecules of the phthalate family (dibutyl phthalate DBP, benzyl butyl phthalate BBP and di-2-ethylhexyl phthalate DEHP), providing detailed insights into their different conformational landscapes. Various geometrical descriptors have been used to analyze their structure-energy relationships. Coulomb interactions, steric hindrance, and dispersive interactions have been found to drive the geometric properties and a strong correlation has been evidenced between the two dihedral angles describing the side-chains orientation of the phthalate molecules. The results demonstrate the method's capability to identify low-energy minima without prior knowledge of the PES.Furthermore, an innovative algorithm for the large-scale generation of molecular structures, including a conformational variety, is presented. It combines molecular graph generation with atom or fragment addition techniques. It is applied to provide an extensive database of 3D structures of hydrogenated amorphous carbon (a-CH) molecules. The analysis of the database generated in this study provides a comprehensive understanding of the relationship between the geometrical and electronic descriptors of a-C:H structures. These properties are compared with those of compact Polycyclic Aromatic Hydrocarbons and linear chains, representing limit cases.Finally, a review is given on methods aiming at identifying saddle points and transition paths between low-energy conformations on the PES. A first step toward the identification of transition paths between low-energy conformations using a motion planning algorithm, known as Transition-based Rapidly-exploring Random Trees (T-RRT), is presented. A similarity measure, designated as the Symmetrized Segment-Path Distance (SSPD), is used to compare the generated trajectories. Subsequently, a clustering technique, namely the Hierarchical Clustering Analysis (HCA), is employed to group similar trajectories in order to identify the common pathways, thereby providing valuable insights into the dynamics of conformational changes. The methodology has been successfully applied to the identification of low-energy paths between two minima of the alanine dipeptide PES.Overall, the research presents significant advancements in the exploration of complex molecular PES at a quantum level including (i) the IGLOO/DFTB coupling (ii) a novel algorithm for 3D structure generation of large-scale molecules and (iii) an original scheme allowing for the identification of multiple transition paths. Correlations between the structural, energetic and electronic properties have been evidenced for the polluting phthalate molecules and astrophysically relevant hydrogenated amorphous carbon (a-CH) molecules. These contributions pave the way for future research, aiming to extend these methods to larger and more complex systems
Книги з теми "Transition path identification"
Allen, Michael P., and Dominic J. Tildesley. Rare event simulation. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0010.
Повний текст джерелаFikfak, Alenka, Saja Kosanović, Miha Konjar, and Enrico Anguillari, eds. SUSTAINABILITY AND RESILIENCE: socio-spatial perspective. TU Delft Bouwkunde, 2018. http://dx.doi.org/10.47982/bookrxiv.23.
Повний текст джерелаЧастини книг з теми "Transition path identification"
Passarelli, Rafael Novais. "Design for Disassembly and Reuse of Timber in Construction: Identification of Trends and Knowledge Gaps." In Creating a Roadmap Towards Circularity in the Built Environment, 57–67. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-45980-1_6.
Повний текст джерелаCañada, Ernest. "Community-based tourism in a degrowth perspective." In Issues and cases of degrowth in tourism, 42–63. Wallingford: CABI, 2021. http://dx.doi.org/10.1079/9781789245073.0003.
Повний текст джерелаCañada, Ernest. "Community-based tourism in a degrowth perspective." In Issues and cases of degrowth in tourism, 42–63. Wallingford: CABI, 2021. http://dx.doi.org/10.1079/9781789245073.0042.
Повний текст джерелаGrotti, Vanessa, and Marc Brightman. "Hosting the Dead: Forensics, Ritual and the Memorialization of Migrant Human Remains in Italy." In Migrant Hospitalities in the Mediterranean, 69–104. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-56585-5_4.
Повний текст джерелаLewis, Nancy, Elizabeth Regosin, and Rivka Rocchio. "Building a Local Network." In Research Anthology on Service Learning and Community Engagement Teaching Practices, 528–43. IGI Global, 2022. http://dx.doi.org/10.4018/978-1-6684-3877-0.ch030.
Повний текст джерелаLewis, Nancy, Elizabeth Regosin, and Rivka Rocchio. "Building a Local Network." In Higher Education Accessibility Behind and Beyond Prison Walls, 26–46. IGI Global, 2020. http://dx.doi.org/10.4018/978-1-7998-3056-6.ch002.
Повний текст джерелаChaitanya P, Silpa, Harshini K, Moni Priyanka K, Pranavika Sri K, and Pavani D. "Plant Disease Detection Using CNN." In Data Science and Intelligent Computing Techniques, 47–54. 2023rd ed. Soft Computing Research Society, 2023. http://dx.doi.org/10.56155/978-81-955020-2-8-5.
Повний текст джерелаKaur, Jasneet, and Suresh Ray. "Identification and Management of High Risk Complications during Postnatal Period by Ground Level Workers." In Midwifery [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.97533.
Повний текст джерелаGrundstein, Michel. "Knowledge-Based Management: The Creative Power of Tacit Knowledge in the “Age of New Normal”." In Recent Advances in Knowledge Management [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.101947.
Повний текст джерелаWilliams, Kimberly D., and Lesley A. Gregoricka. "A Path Forward to an Integrated Study of Bioarchaeology in Southeastern Arabia." In Mortuary and Bioarchaeological Perspectives on Bronze Age Arabia, 1–18. University Press of Florida, 2019. http://dx.doi.org/10.5744/florida/9781683400790.003.0001.
Повний текст джерелаТези доповідей конференцій з теми "Transition path identification"
Klocke, Fritz, Guido Wirtz, and Drazˇen Veselovac. "Design Approach for Adaptive Axial Force Control in Gun Drilling." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-66405.
Повний текст джерелаLou, Fangyuan, Herbert M. Harrison, William J. Brown, and Nicole L. Key. "Investigation of Surge in a Transonic Centrifugal Compressor With Vaned Diffuser: Part 2 – Correlation With Subcomponent Characteristics." In ASME Turbo Expo 2022: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/gt2022-82686.
Повний текст джерелаReddicharla, Nagaraju, Prabhaker Reddy Varnam, Premachandran Nair, Salwa Mohamed Al-Marzooqi, and Mayada Ali Sultan Ali. "Empowering the Workforce of the Future Through Strategic Data Science Framework to Demystify Digitalization in ADNOC Onshore to Create Sustainable Business Value." In ADIPEC. SPE, 2022. http://dx.doi.org/10.2118/210907-ms.
Повний текст джерелаPeterson, Lukas, and Andrei Zagrai. "Characterization of Aluminum and Steel Thin Plates Using Electromagnetic Acoustic Transducers." In ASME 2022 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/imece2022-96395.
Повний текст джерелаDuarte, Clarissa, Lorene dos Santos, and Rayssa D'Ávila. "ROTAS CIDADÃS E CAMINHABILIDADE FI-DIGITAL. Metodologia multidisciplinar para identificação de rotas estratégicas para pedestres." In Seminario Internacional de Investigación en Urbanismo. Universitat Politècnica de Catalunya, Grup de Recerca en Urbanisme, 2024. http://dx.doi.org/10.5821/siiu.12689.
Повний текст джерелаMuhammad, Adnan, Xavier Goddyn, Luis Moreira, Melroy Anthony D'Cruz, Juan Pablo Freile, Nagendra Mehrotra, Simon Payne Storey, and Christopher Han. "Advanced 3D Seismic Studies Delineate Paleo Geomorphology and Facies Distribution at the End of the Thamama Depositional History, Dubai Offshore." In ADIPEC. SPE, 2022. http://dx.doi.org/10.2118/211656-ms.
Повний текст джерела