Relevant bibliographies by topics / NLO Computation

Contents

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

Academic literature on the topic 'NLO Computation'

Author: Grafiati
Published: 9 March 2023
Last updated: 19 July 2025

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Journal articles on the topic "NLO Computation"

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Mulyawan, R. G., A. Salam та I. Fachruddin. "Bootstrapping Energy-Energy Correlation in Planar 𝓝 = 4 Supersymmetric Yang-Mills". Journal of Physics: Conference Series 2377, № 1 (2022): 012049. http://dx.doi.org/10.1088/1742-6596/2377/1/012049.

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The two-point energy flow correlation, alternatively dubbed the energy-energy correlation (EEC), is a class of conformal field theory observable in the maximally supersymmetric Yang-Mills theory (𝓝 = 4) related to the event shapes in scattering experiments. It has been calculated up to the next-to-leading order (NLO) recently, showcasing the simplicity of the correlation function. This paper calculates the EEC using an approach based on its polylogarithmic functions. Using the amplitude bootstrap method, two ansatzes are made for the energy flow operators, namely the polylogarithm ansatz craft
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More, S., O. Patil, S. Chillargikar, D. Lalasangi, and S. M. Hanagodimath. "DFT-Based Quantum Chemical Analysis of Coumarin Derivatives." Nucleus 62, no. 1 (2025): 37–46. https://doi.org/10.71330/thenucleus.2025.1445.

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The goal of the current work is to use density functional theory (DFT) at the B3LYP level of theory, using a basis set of 6-311++G (d, p), to comprehend the physical and chemical characteristics of 6-Methoxy-4-(4-nitro-phenoxy methyl)-chromen-2-one (6MNPM) and 1-(4-nitro-phenoxy methyl)-benzo[f]-chromen-3-one (4NPMB) of coumarin derivatives. Bond lengths and bond angles, two geometrical parameters, are calculated for coumarin derivatives. We have estimated the frontier molecular orbitals (FMO). Furthermore, to shed light on the stability and chemical reactivity of coumarin derivatives, the glo
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Janjua, Muhammad Ramzan Saeed Ashraf, Zain Hassan Yamani, Saba Jamil, et al. "First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds." Australian Journal of Chemistry 69, no. 4 (2016): 467. http://dx.doi.org/10.1071/ch15402.

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In this study, density functional theory and time-dependent density functional theory are used to determine how the size of π-conjugated system influences the absorption spectra and non-linear optical (NLO) properties of dyes. Double and triple bonds, as well the benzene rings, are used in conjugated systems. The results of the theoretical computation show that the absorption spectra are gradually broadened and red-shifted with increases in the conjugation length. Theoretical examination of the NLO properties was performed on the key parameters of polarizability and hyperpolarizability. A nota
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Hu, Ao, Guoyi Yu, Qianjin Wang, et al. "Efficient Hardware Accelerator Design of Non-Linear Optimization Correlative Scan Matching Algorithm in 2D LiDAR SLAM for Mobile Robots." Sensors 22, no. 22 (2022): 8947. http://dx.doi.org/10.3390/s22228947.

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Simultaneous localization and mapping (SLAM) is the major solution for constructing or updating a map of an unknown environment while simultaneously keeping track of a mobile robot’s location. Correlative Scan Matching (CSM) is a scan matching algorithm for obtaining the posterior distribution probability for the robot’s pose in SLAM. This paper combines the non-linear optimization algorithm and CSM algorithm into an NLO-CSM (Non-linear Optimization CSM) algorithm for reducing the computation resources and the amount of computation while ensuring high calculation accuracy, and it presents an e
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KARAKAŞ, ASLI, ZİYA ERDEM KOÇ, MICHAELA FRIDRICHOVÁ, PETR NĚMEC, and JAN KROUPA. "THE INVESTIGATION OF SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF P-NITROPHENYLAZOANILINE: SECOND HARMONIC GENERATION AND AB INITIO COMPUTATIONS." Journal of Theoretical and Computational Chemistry 11, no. 01 (2012): 209–21. http://dx.doi.org/10.1142/s0219633612500149.

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p-nitrophenylazoaniline (1) belongs to the family of compounds with conjugated bonds and delocalized π-electrons, structurally similar to the well known push-pull compound Disperse Red 1 (DR1).1 Due to the assembly of the molecule, nonlinear optical (NLO) properties are expectable and can be more or less accurately predicted. To estimate the potential for second-order NLO properties, the electric dipole moment (μ), dispersion-free dipole polarizabilities (α) and first hyperpolarizabilities (β) have been determined by density functional theory (DFT) quantum chemical calculations at B3LYP/ 6-311
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Pittau, R. "Recent news and results in the computation of NLO processes with new techniques." Fortschritte der Physik 59, no. 11-12 (2011): 1066–69. http://dx.doi.org/10.1002/prop.201100056.

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Strickland, Michael. "Non-equilibrium evolution of quarkonium in medium in the open quantum system approach." EPJ Web of Conferences 274 (2022): 01003. http://dx.doi.org/10.1051/epjconf/202227401003.

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In this proceedings contribution, I review recent work that aims to provide a more comprehensive and systematic understanding of bottomonium dynamics in the quark-gluon plasma using an open quantum system (OQS) approach that is applied in the framework of the potential non-relativistic QCD (pNRQCD) effective field theory and coupled to realistic hydrodynamical backgrounds that have been tuned to soft hadron observables. I review how the computation of bottomonium suppression can be reduced to solving a Gorini- Kossakowski-Sudarshan-Lindblad (GKSL) equation for the evolution of the bb̅ reduced
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Massaro, D., C. Arina, J. Heisig, F. Maltoni, and O. Mattelaer. "Studying dark matter with MadDM: lines and loops." Journal of Physics: Conference Series 2156, no. 1 (2021): 012073. http://dx.doi.org/10.1088/1742-6596/2156/1/012073.

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Abstract Automated tools for the computation of amplitudes and cross sections have become the backbone of phenomenological studies beyond the standard model. We present the latest developments in MadDM, a calculator of dark-matter observables based on MadGraph5_aMC@NLO. The new version enables the fully automated computation of loop-induced annihilation processes, relevant for indirect detection of dark matter. Of particular interest is the direct annihilation into photons, γγ, γX. These processes lead to monochromatic gamma-ray lines that are smoking-gun signatures for dark-matter annihilatio
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Balachandran, V., G. Santhi, V. Karpagam, and A. Lakshmi. "DFT computation and spectroscopic analysis of N-(p-methoxybenzylidene)aniline, a potentially useful NLO material." Journal of Molecular Structure 1047 (September 2013): 249–61. http://dx.doi.org/10.1016/j.molstruc.2013.05.021.

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Bano, Fazilat, Junaid Yaqoob, Riaz Hussain, et al. "Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics." Journal of Photochemistry and Photobiology A: Chemistry 442 (August 2023): 114810. http://dx.doi.org/10.1016/j.jphotochem.2023.114810.

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Dissertations / Theses on the topic "NLO Computation"

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LIMATOLA, GIOVANNI. "Infrared Linear Renormalons in Collider Processes." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2023. https://hdl.handle.net/10281/402371.

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Al fine di descrivere appropriatamente le osservabili studiate tramite collisori adronici e/o leptonici, risulta cruciale una corretta comprensione delle correzioni non perturbative (che si manifestano come correzioni di potenza), lineari nel rapporto tra una scala di energia non perturbativa e la scala caratteristica del processo. Utilizzando un modello abeliano ricerchiamo tali effetti nella distribuzione in momento trasverso di un bosone Z prodotto con un jet in collisioni adroniche, essendo questa una delle osservabili meglio misurate presso LHC. La presenza delle correzioni non perturbati
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Filali, Karim. "Multi-dynamic Bayesian networks for machine translation and NLP /." Thesis, Connect to this title online; UW restricted, 2007. http://hdl.handle.net/1773/6857.

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Westin, Emil. "Fine-grained sentiment analysis of product reviews in Swedish." Thesis, Uppsala universitet, Institutionen för lingvistik och filologi, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-424266.

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In this study we gather customer reviews from Prisjakt, a Swedish price comparison site, with the goal to study the relationship between review and rating, known as sentiment analysis. The purpose of the study is to evaluate three different supervised machine learning models on a fine-grained dependent variable representing the review rating. For classification, a binary and multinomial model is used with the one-versus-one strategy implemented in the Support Vector Machine, with a linear kernel, evaluated with F1, accuracy, precision and recall scores. We use Support Vector Regression by appr
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Scheible, Silke. "Computational treatment of superlatives." Thesis, University of Edinburgh, 2009. http://hdl.handle.net/1842/4153.

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The use of gradable adjectives and adverbs represents an important means of expressing comparison in English. The grammatical forms of comparatives and superlatives are used to express explicit orderings between objects with respect to the degree to which they possess some gradable property. While comparatives are commonly used to compare two entities (e.g., “The blue whale is larger than an African elephant”), superlatives such as “The blue whale is the largest mammal” are used to express a comparison between a target entity (here, the blue whale) and its comparison set (the set of mammals),
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Rontsch, Raoul Horst. "Higher order QCD corrections to diboson production at hadron colliders." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:5c4c3e7e-5c2a-4878-9fad-d9e5e0535d30.

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Hadronic collider experiments have played a major role in particle physics phenomenology over the last few decades. Data recorded at the Tevatron at Fermilab is still of interest, and its successor, the Large Hadron Collider (LHC) at CERN, has recently announced the discovery of a particle consistent with the Standard Model Higgs boson. Hadronic colliders look set to guide the field for the next fifteen years or more, with the discovery of more particles anticipated. The discovery and detailed study of new particles relies crucially on the availability of high-precision theoretical predictions
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Eisenberg, Joshua Daniel. "Automatic Extraction of Narrative Structure from Long Form Text." FIU Digital Commons, 2018. https://digitalcommons.fiu.edu/etd/3912.

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Automatic understanding of stories is a long-time goal of artificial intelligence and natural language processing research communities. Stories literally explain the human experience. Understanding our stories promotes the understanding of both individuals and groups of people; various cultures, societies, families, organizations, governments, and corporations, to name a few. People use stories to share information. Stories are told –by narrators– in linguistic bundles of words called narratives. My work has given computers awareness of narrative structure. Specifically, where are the boundar
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Acosta, Andrew D. "Laff-O-Tron: Laugh Prediction in TED Talks." DigitalCommons@CalPoly, 2016. https://digitalcommons.calpoly.edu/theses/1667.

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Did you hear where the thesis found its ancestors? They were in the "parent-thesis"! This joke, whether you laughed at it or not, contains a fascinating and mysterious quality: humor. Humor is something so incredibly human that if you squint, the two words can even look the same. As such, humor is not often considered something that computers can understand. But, that doesn't mean we won't try to teach it to them. In this thesis, we propose the system Laff-O-Tron to attempt to predict when the audience of a public speech would laugh by looking only at the text of the speech. To do this, we cre
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Al-Liabi, Majda Majeed. "Computational support for learners of Arabic." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/computational-support-for-learners-of-arabic(abd20b76-3ba2-4e11-8aa5-459ec6d8d7d2).html.

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This thesis documents the use of Natural Language Processing (NLP) in Computer Assisted Language Learning (CALL) and its contribution to the learning experience of students studying Arabic as a foreign language. The goal of this project is to build an Intelligent Computer Assisted Language Learning (ICALL) system that provides computational assistance to learners of Arabic by teaching grammar, producing homework and issuing students with immediate feedback. To produce this system we use the Parasite system, which produces morphological, syntactic and semantic analysis of textual input, and ext
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RE, EMANUELE. "Next - to - leading order qcd corrections to shower Monte Carlo event generators: single vector- boson and single- top hadroproduction." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2009. http://hdl.handle.net/10281/7455.

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Lagerkvist, Love. "Computation as Strange Material : Excursions into Critical Accidents." Thesis, Malmö universitet, Institutionen för konst, kultur och kommunikation (K3), 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-43639.

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Waking up in a world where everyone carries a miniature supercomputer, interaction designers find themselves in their forerunners dreams. Faced with the reality of planetary-scale we have to confront the task of articulating approaches responsive this accidental ubiquity of computation. This thesis attempts such a formulation by defining computation as a strange material, a plasticity shaped equally by its technical properties and the mode of production by which is its continuously re-produced. The definition is applied through a methodology of excursions — participatory explorations into two
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Books on the topic "NLO Computation"

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Bourigault, Didier, Christian Jacquemin, and Marie-Claude L'Homme, eds. Recent Advances in Computational Terminology. John Benjamins Publishing Company, 2001. http://dx.doi.org/10.1075/nlp.2.

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International Conference on Natural Language Processing and Knowledge Engineering (2007 Beijing, China). Proceedings of International Conference on Natural Language Processing and Knowledge Engineering (NLP-KE'07) : Aug. 30-Sep. 1, Beijing China. IEEE, 2007.

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Gurevych, Iryna. The People’s Web Meets NLP: Collaboratively Constructed Language Resources. Springer Berlin Heidelberg, 2013.

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van Dalen-Oskam, Karina. The Riddle of Literary Quality. Amsterdam University Press, 2023. http://dx.doi.org/10.5117/9789048558148.

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What is literature? Can we measure ‘literariness’ in texts themselves? The innovative Computational Humanities project The Riddle of Literary Quality asked thousands of Dutch readers for their opinion about contemporary Dutch and translated novels. The public shared which novels they had read, what they really thought of them, and how they judged their quality. Their judgments of the same novels were compared with the results of computational analysis of the books. Using evidence from almost 14,000 readers and building on more textual data than ever before, Van Dalen-Oskam and her team uncover
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Yi, Man-yŏng. Han'guk kŭndae munhak ŭi hyŏngsŏng kwa chinhwaron. Koryŏ Taehakkyo Minjok Munhwa Yŏn'guwŏn, 2021.

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Chang, No-hyŏn. Kaehwagi ŭi sŏsa p'unggyŏng: Uri ŭi kŭndae sŏsa nŭn ŏttŏn mosŭp ŭro ch'ulbal hayŏssŭlkka. Yŏngnak, 2019.

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Marszalek-Kowalewska, Katarzyna. Persian Computational Linguistics and NLP. de Gruyter GmbH, Walter, 2023.

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Numerical and Evolutionary Optimization - NEO 2017. Springer, 2018.

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Numerical and Evolutionary Optimization - NEO 2017. Springer, 2018.

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Ccssnlp'16: Computational Social Science and NLP. Association for Computing Machinery, 2016.

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Book chapters on the topic "NLO Computation"

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Annu, B. S. Yadav, Jayant Teotia, Ravish Kumar Uppadhayay, Isha Rathi, and Vikas Kumar. "Vibrational Spectral Studies, Thermodynamic Investigations and DFT (NLO, NBO, MEP) Computation of Benzene Derivative." In Springer Proceedings in Physics. Springer Singapore, 2022. http://dx.doi.org/10.1007/978-981-16-7691-8_44.

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Shao, Hua-Sheng. "Automation of NLO Computations." In Heavy Quarkonium Production Phenomenology and Automation of One-Loop Scattering Amplitude Computations. Springer Singapore, 2016. http://dx.doi.org/10.1007/978-981-10-1624-0_10.

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Shao, Hua-Sheng. "NLO Computations and Automation Philosophy." In Heavy Quarkonium Production Phenomenology and Automation of One-Loop Scattering Amplitude Computations. Springer Singapore, 2016. http://dx.doi.org/10.1007/978-981-10-1624-0_7.

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Bunt, Harry, and William Black. "The ABC of Computational Pragmatics." In Natural Language Processing. John Benjamins Publishing Company, 2000. http://dx.doi.org/10.1075/nlp.1.01bun.

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Mohanty, Hrushikesha. "NLP for Sentiment Computation." In Studies in Computational Intelligence. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-33-6815-6_1.

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Adesam, Yvonne, Peter Andersson Lilja, Lars Borin, and Gerlof Bouma. "Chapter 4. A lexical resource for computational historical linguistics*." In Natural Language Processing. John Benjamins Publishing Company, 2021. http://dx.doi.org/10.1075/nlp.14.04ade.

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Antoine, Rodolphe. "Ligand-Core NLO-Phores." In Challenges and Advances in Computational Chemistry and Physics. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-030-01355-4_5.

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Bourigault, Didier, Christian Jacquemin, and Marie-Claude L'Homme. "Introduction." In Recent Advances in Computational Terminology. John Benjamins Publishing Company, 2001. http://dx.doi.org/10.1075/nlp.2.01bou.

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Aizawa, Akiko, and Kyo Kageura. "A graph-based approach to the automatic generation of multilingual keyword clusters." In Recent Advances in Computational Terminology. John Benjamins Publishing Company, 2001. http://dx.doi.org/10.1075/nlp.2.02aiz.

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Anick, Peter G. "The automatic construction of faceted terminological feedback for interactive document retrieval." In Recent Advances in Computational Terminology. John Benjamins Publishing Company, 2001. http://dx.doi.org/10.1075/nlp.2.03ani.

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Conference papers on the topic "NLO Computation"

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Bartels, Randy. "NLO Microscopy." In Nonlinear Photonics. Optica Publishing Group, 2024. https://doi.org/10.1364/np.2024.nptu2e.1.

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We demonstrate computational adaptive optical correction for second harmonic generation (SHG) and third harmonic generation (THG) holographic imaging. Results for transmission and epi SHG and transmission THG imaging will be discussed. Full-text article not available; see video presentation
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Adamowicz, Nickolas, Annalisa Manera, and Edward Larsen. "The NILO-CMFD Method for Iteratively Solving Multiphysics Neutron Transport - Thermal Hydraulic Problems." In Mathematics and Computation 2021. American Nuclear Society, 2021. https://doi.org/10.13182/xyz-33911.

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Czajkowski, Robinson, and John Murray-Bruce. "Two-edge-resolved Passive Non-line-of-sight imaging in Three Dimensions." In Computational Optical Sensing and Imaging. Optica Publishing Group, 2024. http://dx.doi.org/10.1364/cosi.2024.cth5a.5.

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Mishra, Privanshu, Ketki Ninawe, Krupali Dhawle, Sumit Prasad, Anil Band, and Parul Dubey. "NLP in Business Analytics: Generating Insights from Textual Data Using NLP Models." In 2024 IEEE 16th International Conference on Computational Intelligence and Communication Networks (CICN). IEEE, 2024. https://doi.org/10.1109/cicn63059.2024.10847530.

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Moharana, Bhimasen, Vinay Kumar Singh, Tiyas Sarkar, Dhanpratap Singh, Manik Rakhra, and Vikas Kumar Pandey. "Automated Questions Answering Generation System Adopting NLP and T5." In 2024 International Conference on Cybernation and Computation (CYBERCOM). IEEE, 2024. https://doi.org/10.1109/cybercom63683.2024.10803238.

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Yue, Wenjie, Xiaxu Chen, Gangping Liu, Chutian Wang, Edmund Y. Lam, and Jun Ke. "Permutation Transient Attention Encoder for None-Line-of-Sight Imaging." In Computational Optical Sensing and Imaging. Optica Publishing Group, 2024. http://dx.doi.org/10.1364/cosi.2024.cth5a.4.

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This paper introduces Permutation Transient Attention Encoders as a novel and efficient approach for NLOS reconstruction. Our method, utilizing Transient Attention Blocks and Permute-MLP, enhances transient feature extraction and offers more discrimi-native feature representations than existing approaches.
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Vuyyuru, Asha, T. Lakshmi Praveena, Akanksha Sharma, Manaswini Yelagandula, and Sanjana Nelli. "Mental Health Therapist Chatbot Using NLP." In 2024 International Conference on Artificial Intelligence and Quantum Computation-Based Sensor Application (ICAIQSA). IEEE, 2024. https://doi.org/10.1109/icaiqsa64000.2024.10882362.

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Christy, V. Anitha, and S. Gnana Selvan. "NLP-DRIVEN METHODS FOR ENHANCED PHISHING WEBSITE DETECTION." In First International Conference on Computer, Computation and Communication (IC3C-2025). River Publishers, 2025. https://doi.org/10.13052/rp-9788743808268a023.

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Huang, Wei, Yinggui Wang, and Cen Chen. "Privacy Evaluation Benchmarks for NLP Models." In Findings of the Association for Computational Linguistics: EMNLP 2024. Association for Computational Linguistics, 2024. http://dx.doi.org/10.18653/v1/2024.findings-emnlp.147.

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S, Senthil Pandi, Kumar P, Salman Latheef T A, and Naresh Kumar A. "Real-Time Sentiment Analytics: Integrating NLP for Social Media Insight." In 2025 International Conference on Automation and Computation (AUTOCOM). IEEE, 2025. https://doi.org/10.1109/autocom64127.2025.10957458.

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Reports on the topic "NLO Computation"

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McDougall, Robert. A New Regional Household Demand System for GTAP. GTAP Technical Paper, 2002. http://dx.doi.org/10.21642/gtap.tp20.

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The GTAP model, versions 4.1 and lower, suffers from some defects in the implementation of the regional household demand system. Most seriously, the upper level of the demand system assumes that each regional household faces a fixed price for utility from private consumption. But with a private consumption demand system of the CDE form, the price of utility from private consumption depends on the level of private consumption expenditure. With no fixed price for utility from private consumption, the familiar Cobb-Douglas demand system does not apply. Accordingly, the upper-level demand equation
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Roberson, G. Image matrix processor for volumetric computations crada no. TSB-1148-95. Office of Scientific and Technical Information (OSTI), 2000. http://dx.doi.org/10.2172/773221.

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NAVAL POSTGRADUATE SCHOOL MONTEREY CA. Applied Computational Electromagnetics Society Journal. Volume 13, No. 1. Defense Technical Information Center, 1998. http://dx.doi.org/10.21236/ada348864.

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Pearson, Ken, and Channing Arndt. Implementing Systematic Sensitivity Analysis Using GEMPACK. GTAP Technical Paper, 2000. http://dx.doi.org/10.21642/gtap.tp03.

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In economic simulation, results often hinge crucially on values of key exogenous inputs (the values of the parameters of the model and the shocks applied). Computational burden has, in the past, hindered systematic investigation of the impacts of variations in these key exogenous inputs. In this document, practical methods for conducting systematic sensitivity analysis for any model implemented using the GEMPACK suite of software are documented. The procedures described here are based on GTAP Technical Paper number 2 which sets out the theory behind the Gaussian quadrature methods on which the
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Roberson, G. Patrick, and Jolyon Browne. Image Matrix Processor for Volumetric Computations Final Report CRADA No. TSB-1148-95. Office of Scientific and Technical Information (OSTI), 2018. http://dx.doi.org/10.2172/1418931.

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Riveros, Guillermo, Felipe Acosta, Reena Patel, and Wayne Hodo. Computational mechanics of the paddlefish rostrum. Engineer Research and Development Center (U.S.), 2021. http://dx.doi.org/10.21079/11681/41860.

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Purpose – The rostrum of a paddlefish provides hydrodynamic stability during feeding process in addition to detect the food using receptors that are randomly distributed in the rostrum. The exterior tissue of the rostrum covers the cartilage that surrounds the bones forming interlocking star shaped bones. Design/methodology/approach – The aim of this work is to assess the mechanical behavior of four finite element models varying the type of formulation as follows: linear-reduced integration, linear-full integration, quadratic-reduced integration and quadratic-full integration. Also presented i
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McCallen, D. B., and S. Miller. Computation of the Seismic Stability of Earth Retaining Structures Final Report CRADA No. TSB-954-94. Office of Scientific and Technical Information (OSTI), 2018. http://dx.doi.org/10.2172/1426083.

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8

Blanton, Brian, Lisa Stillwell, Hugh Roberts, et al. Coastal Storm Surge Analysis: Computational System, Report 2: Intermediate Submission No. 1.2. Defense Technical Information Center, 2011. http://dx.doi.org/10.21236/ada539306.

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9

Sander, J., and D. Schutzer. Financial Information Systems Advanced Computational Technologies Final Report CRADA No. TC-0496-93. Office of Scientific and Technical Information (OSTI), 2018. http://dx.doi.org/10.2172/1424666.

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10

Schutt, Timothy C., and Manoj K. Shukla. Computational Investigation on Interactions Between Some Munitions Compounds and Humic Substances. Engineer Research and Development Center (U.S.), 2021. http://dx.doi.org/10.21079/11681/39703.

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Abstract:
Humic acid substances (HAs) in natural soil and sediment environments effect the retention and degradation of insensitive munitions compounds and legacy high explosives (MCs): DNAN, DNi- NH4+, nMNA, NQ, NTO (neutral and anionic forms), TNT, and RDX.A humic acid model compound has been considered using molecular dynamics, thermodynamic integration, and density functional theory to characterize the munition binding ability, ionization potential, and electron affinity compared to that in the water solution. Humic acids bind most compounds and act as both a sink and source for electrons. Ionizatio
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