Relevant bibliographies by topics / CASPT2

Contents

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

Academic literature on the topic 'CASPT2'

Author: Grafiati
Published: 4 June 2021
Last updated: 26 July 2025

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Journal articles on the topic "CASPT2"

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Saitow, Masaaki, Kazuma Uemura, and Takeshi Yanai. "A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals." Journal of Chemical Physics 157, no. 8 (2022): 084101. http://dx.doi.org/10.1063/5.0094777.

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The multireference second-order perturbation theory (CASPT2) is known to deliver a quantitative description of various complex electronic states. Despite its near-size-consistent nature, the applicability of the CASPT2 method to large, real-life systems is mostly hindered by large computational and storage costs for the two-external tensors, such as two-electron integrals, amplitudes, and residuum. To this end, Menezes and co-workers developed a reduced-scaling CASPT2 scheme by incorporating the local pair-natural orbital (PNO) representation of the many-body wave functions using non-orthonorm
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Van Tan, Tran, Tran Quoc Tri, Phan Trung Cang, et al. "Low‐lying states of FeSin−/0/+ (n = 1‐2) clusters from DMRG‐CASPT2 calculations." Vietnam Journal of Chemistry 61, no. 1 (2022): 43–51. http://dx.doi.org/10.1002/vjch.202200057.

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AbstractThe electronic states of FeSin−/0/+ (n = 1‐2) clusters have been investigated with DFT, CASPT2, and DMRG‐CASPT2 methods. By using relatively large active spaces, the DMRG‐CASPT2 method is found to provide highly accurate relative energies for the various relevant electronic states. Leading configurations, bond distances, harmonic vibrational frequencies, and relative energies for the low‐lying states of the title clusters are reported. Electron detachment energies for the ground states of the anionic and neutral clusters were estimated at the DMRG‐CASPT2 level. Franck‐Condon factor sim
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Moriarty, Nigel W., Roland Lindh, and Gunnar Karlström. "Tetramethylene: A CASPT2 study." Chemical Physics Letters 289, no. 5-6 (1998): 442–50. http://dx.doi.org/10.1016/s0009-2614(98)00452-7.

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Zhang, Haifeng, Jiubo Cui, Xiaodong Zhao, Yunfei Wu, Weiwei Pei, and Xuetong Zhu. "A Theoretical Study on the Excited States of the KCCH Radical." E3S Web of Conferences 165 (2020): 05030. http://dx.doi.org/10.1051/e3sconf/202016505030.

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Based on the C2v symmetry, the low-lying electronic states of the KCCH radical was studied in the complete active pace self-consistent field (CASSCF) and multi-configurational second-order perturbation theory (CASPT2) methods. For the low-lying electronic states of KCCH, the calculated harmonic vibrational modes are in agreement with theoretical reports. Moreover, the electron transitions of KCCH, from X1Σ+ to 21Σ+, 11Π, 21Π, 11Σ-, 13Σ+, 13Π, 23Π and 13Σ-, are predicted at 5.43, 5.59, 7.87, 5.50, 5.15, 5.73, 5.53 and 6.82 eV, respectively. The CASSCF/CASPT2 potential energy curves (PECs) were
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Van Tan, Tran, Tran Quoc Tri, Nguyen Minh Thao, Tran Thi Xuan Mai, and Nguyen Thi Hong Hanh. "Low‐lying states of TaGe−/0/+ clusters from the CASPT2 and DMRG‐CASPT2 calculations." Vietnam Journal of Chemistry 59, no. 3 (2021): 383–88. http://dx.doi.org/10.1002/vjch.202000215.

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AbstractThe low‐lying states of TaGe−/0/+ clusters have been investigated with the CASPT2 and DMRG‐CASPT2 methods. The DMRG‐CASPT2 method with an active space of 20 orbitals is expected to provide highly accurate relative energies of the electronic states. The leading configurations, bond distances, bond orders, vibrational frequencies, atomic charges, and relative energies of the electronic states are reported. The ground states of TaGe−/0/+ clusters are respectively predicted as the 3Δ, 4Φ, and 5Δ. The atomic charges of Ta in these ground states are more positive than those of the Ge atom. T
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Finley, James, Per-Åke Malmqvist, Björn O. Roos, and Luis Serrano-Andrés. "The multi-state CASPT2 method." Chemical Physics Letters 288, no. 2-4 (1998): 299–306. http://dx.doi.org/10.1016/s0009-2614(98)00252-8.

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Zobel, J. Patrick, Juan J. Nogueira, and Leticia González. "The IPEA dilemma in CASPT2." Chemical Science 8, no. 2 (2017): 1482–99. http://dx.doi.org/10.1039/c6sc03759c.

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Finney, Brian A., Sabyasachi Roy Chowdhury, Clara Kirkvold, and Bess Vlaisavljevich. "CASPT2 molecular geometries of Fe(ii) spin-crossover complexes." Physical Chemistry Chemical Physics 24, no. 3 (2022): 1390–98. http://dx.doi.org/10.1039/d1cp04885f.

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Pradhan, Renuka, and Upakarasamy Lourderaj. "Quantum chemical investigation of the thermal denitrogenation of 1-pyrazoline." Phys. Chem. Chem. Phys. 19, no. 40 (2017): 27468–77. http://dx.doi.org/10.1039/c7cp05320g.

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Song, Chenchen, and Todd J. Martínez. "Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction." Journal of Chemical Physics 152, no. 23 (2020): 234113. http://dx.doi.org/10.1063/5.0007417.

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Dissertations / Theses on the topic "CASPT2"

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Démoulin, Baptiste. "QM/MM modeling of the retinal chromophore in complex environments." Thesis, Lyon, 2017. http://www.theses.fr/2017LYSEN049/document.

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Nous avons appliqué notre interface QM/MM pour modéliser les propriétés photophysiques et photochimiques du chromophore rétinal dans plusieurs environnements.Nous avons commencé par montrer que la méthylation du squelette carbonné du rétinal, qui transforme une photochimie lente en un processus ultra-rapide, comme dans une protéine, dans une solution de méthanol, modifie l’interaction entre les états excités du rétinal, et favorise la formation d’une espèce transitoire réactive. Nous avons ensuite étudié l’effet direct de l’environnement dans le cas de mimiques de la rhodopsine, où des mutatio
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Gobbo, João Paulo. "Estudo teórico de diatômicas homo e heteronucleares de metais de transição." Universidade de São Paulo, 2009. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-05102009-105840/.

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Neste trabalho, métodos ab initio multiconfiguracionais de alto nível com extenso conjunto base e inclusão de correções relativísticas foram empregados para estudar vários sistemas diatômicos contendo metais de transição. As abordagens de Teoria de Pertur- bação de Segunda Ordem Multiconfiguracional (CASPT2) ou sua versão Multi-State (MS-CASPT2), baseadas em funções de onda do tipo Complete-Active-Space Self- Consistent-Field (CASSCF) foram utilizadas, com o conjunto base do tipo Orbitais Naturais contraídas em ambiente relativístico (ANO - RCC) com qualidade quádrupla- , para se estudar esses
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Payton, John L. PhD. "The Photophysical Behavior of Aryl-diphosphenes and Aryl-phosphaalkenes: A Theoretical Study." Cleveland, Ohio : Case Western Reserve University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=case1270488297.

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Thesis (Doctor of Philosophy)--Case Western Reserve University, 2010<br>Department of Chemistry Title from PDF (viewed on 2010-05-25) Includes abstract Includes bibliographical references and appendices Available online via the OhioLINK ETD Center
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Silva, Carlos Eduardo Bistafa da. "Estudos teóricos do estado excitado de moléculas orgânicas em solvente." Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-22102015-102635/.

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Absorção e Emissão de radiação eletromagnética por moléculas na região do UV-Vis fornece informações sobre os estados eletrônicos excitados, sendo propriedades de grande interesse devido a sua relação com processos biológicos, bem como suas possíveis aplicações em diagnósticos e tecnologia. Essas propriedades são sensíveis ao meio em que as moléculas se encontram, tornando-se assim natural a busca por métodos teóricos que possibilitam descrever essas interações. Neste trabalho, nós usamos a metodologia Sequential-Quantum Mechanics/Molecular Mechanics para estudar o espectro de absorção e de e
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Segado, Centellas Mireia. "Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives." Doctoral thesis, Universitat Rovira i Virgili, 2011. http://hdl.handle.net/10803/51757.

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En aquesta tesis s’estudia la fotoquímica i la fotofísica d'alguns compostos orgànics fotosensibles derivats del benzè. Es centra principalment en els fenòmens de la fotosesitització i de la transferència intramolecular de càrrega. L’estudi es desenvolupa amb mètodes teòrics ab initio per determinar els mecanismes dels processos estudiats. Per una descripció detallada d’aquests mecanismes és necessari caracteritzar la naturalesa dels estats involucrats, les estructures de les espècies que intervenen en la reactivitat i determinar de manera precisa les seves energies. En aquest treball s’ha es
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PEDRAZA, GONZÁLEZ LAURA MILENA. "Blueprinting, implementation, and application of fully automatic protocols for the QM/MM modeling of photo-excited states of rhodopsin variants." Doctoral thesis, Università di Siena, 2021. http://hdl.handle.net/11365/1141640.

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The semi-automatic building of QM/MM models of rhodopsins has been recently proposed, by means of a new technology called Automatic Rhodopsin Model protocol. In its original version, here called original ARM protocol, published in 2016, the constructed QM/MM models were found to be useful for biophysical studies and for protein engineering, but had the disadvantage of being time-consuming to prepare, error-prone, and, also, difficult to replicate when the same model was independently constructed by different investigators. These issues were a consequence of the &lt;&gt; (i.e., not fully automa
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Jung, Julie. "Étude ab initio de molécules aimants à base d'ions lanthanides." Thesis, Rennes 1, 2015. http://www.theses.fr/2015REN1S038/document.

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Les ions lanthanide sont employés avec succès pour la synthèse de molécules-aimants caractérisées par une relaxation lente du moment magnétique d’origine purement moléculaire. Ces propriétés sont principalement liées à la forte anisotropie intrinsèque de ces ions, ainsi qu’à leur moment magnétique intense. Dans le cas de complexes contenant plusieurs porteurs de spin (métaux 3d, 4f ou radicaux organiques), la proximité de ces centres peut induire entre ces derniers une interaction de couplage aussi appelée échange magnétique. La rationalisation de telles propriétés est notamment rendue possibl
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Gomez, Lara Isabel. "Estudio AB initio de mecanismos de reacción en sistemas moleculares fotosensibles." Doctoral thesis, Universitat Rovira i Virgili, 2005. http://hdl.handle.net/10803/9075.

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Esta tesis se enmarca dentro del trabajo que se realiza en el Grup de Química Quàntica de la Universitat Rovira i Virgili y en ella se ha abordado el estudio teórico de varios sistemas moleculares fotosensibles de interés sintético y tecnológico. El uso de métodos ab initio ha permitido evaluar la naturaleza de los estados excitados implicados, las geometrías y energías de las especies que se forman y los mecanismos que conducen a sus transformaciones fotoquímicas, así como examinar el efecto producido en el mecanismo de reacción por factores como la variación de los grupos sustituyentes o el
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Borin, Veniamin Aleksandrovich. "A Computational Study of Diiodomethane Photoisomerization." Bowling Green State University / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1477581227858711.

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Negodaev, Igor. "The calculation of the thermal dependency of the magnetic susceptibility in extended systems with ab initio electronic structure parameters." Doctoral thesis, Universitat Rovira i Virgili, 2011. http://hdl.handle.net/10803/31934.

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La tesi estudia l'acoblament magnètic en sistemes de diferent dimensionalitat amb mètodes multireferencials. L’objectiu principal del treball és calcular propietats macroscòpiques, com la dependència de la susceptibilitat magnètica amb la temperatura, a partir de la constant d'intercanvi magnètic calculada, J. Aquest paràmetre microscòpic quantifica la interacció magnètica entre dos centres i es pot extreure per ajust de la corba de susceptibilitat experimental en sistemes finits però això no és possible en sistemes magnètics infinits com cadenes o capes 2D. L’estratègia del treball és cal
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Books on the topic "CASPT2"

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Rossiter, Laura M. Casper. Mammoth, 1995.

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Trumbull, Con. Casper. Arcadia Publishing, 2012.

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Rossiter, Laura M. Casper. Western Pub. Co., 1995.

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(golfer), Christina Ricci. Casper. MCA Universal Home Video, 1998.

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Casati, Ambrogio. Ambrogio Casati. Comune di Voghera, 1999.

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Lee, Emily Riordan. Caspar Lee. Egmont, 2017.

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Angelique, Braspennincx, Poley Paul 1978-, and Tekstvitaal, eds. Cowboy Casper. Personalia, 2009.

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Jan, Van Lierde, ed. Casper Nova. Zwijsen, 2006.

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Raffaele, De Grada. Angelo Casati. Silvana, 2003.

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Williams, Gareth F. Ardderchog Caspar! Adran Addysg HTV Cymru Wales, 1992.

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Book chapters on the topic "CASPT2"

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Guan, Pei-Jie, and Wei-Hai Fang. "The combined CASPT2 and CASSCF studies on photolysis of 3-thienyldiazomethane and subsequent reactions." In Highlights in Theoretical Chemistry. Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-662-47845-5_9.

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Verzeni, R., O. Mó, A. Cimas, I. Corral, and M. Yáñez. "MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers." In Highlights in Theoretical Chemistry. Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-41272-1_3.

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Abe, Minori, Geetha Gopakmar, Takahito Nakajima, and Kimihiko Hirao. "Relativistic Multireference Perturbation Theory: Complete Active-Space Second-Order Perturbation Theory (CASPT2) With The Four-Component Dirac Hamiltonian." In Challenges and Advances In Computational Chemistry and Physics. Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-8184-2_6.

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Hussain, Fiaz. "Casts and Cast Members." In Essential Series. Springer London, 2003. http://dx.doi.org/10.1007/978-1-4471-0033-1_3.

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Pollock, Joycelyn M. "Business and Corporate Crimes." In Criminal Law. Routledge, 2020. http://dx.doi.org/10.4324/9781003029984-case12.

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Hassel, Jessica Cecile. "Caspar Bartholin." In Pantheon of Dermatology. Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-33224-1_9.

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Koch, Peter. "Caspar Neumann." In Statisticians of the Centuries. Springer New York, 2001. http://dx.doi.org/10.1007/978-1-4613-0179-0_6.

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Schnell, Anneliese, Richard A. Jarrell, Dorrit Hoffleit, et al. "Peucer, Caspar." In The Biographical Encyclopedia of Astronomers. Springer New York, 2007. http://dx.doi.org/10.1007/978-0-387-30400-7_1080.

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Mosley, Adam. "Peucer, Caspar." In Biographical Encyclopedia of Astronomers. Springer New York, 2014. http://dx.doi.org/10.1007/978-1-4419-9917-7_1080.

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Bettendorf, Gerhard. "Bartholin, Caspar." In Zur Geschichte der Endokrinologie und Reproduktionsmedizin. Springer Berlin Heidelberg, 1995. http://dx.doi.org/10.1007/978-3-642-79152-9_12.

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Conference papers on the topic "CASPT2"

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Tomasello, Gaia, Piero Altoè, Marco Garavelli, Giorgio Orlandi, Theodore E. Simos, and George Maroulis. "Ab initio Investigation to Model Stilbene Photo-Physical Properties by Combining CC2 Topological Investigation and CASPT2 Energy Corrections." In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836191.

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Noh, Heena, Kijung Park, Kiwon Park, and Gül E. Okudan Kremer. "Development of a Design for Additive Manufacturing Worksheet for Medical Casts." In ASME 2021 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2021. http://dx.doi.org/10.1115/detc2021-72103.

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Abstract Traditional plaster casts often cause dermatitis due to disadvantages in usability and wearability. Additive manufacturing (AM) can fabricate customized casts to have light-weight, high strength, and better air permeability. Although existing studies have provided design for additive manufacturing (DfAM) guidelines to facilitate design applications for AM, most relevant studies focused on the mechanical properties of outputs and too general/specific design guidelines; novice designers may still have difficulty understanding trade-offs between functional and operational performance of
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Park, Chulbum, Nan Song, Sohee Han, et al. "Abstract 2635: association between CASP7 and CASP14 genetic polymorphisms and the risk of childhood leukemia." In Proceedings: AACR 103rd Annual Meeting 2012‐‐ Mar 31‐Apr 4, 2012; Chicago, IL. American Association for Cancer Research, 2012. http://dx.doi.org/10.1158/1538-7445.am2012-2635.

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Zhang, Yunbo, and Tsz-Ho Kwok. "A Customer-to-Manufacturer Design Model for Custom Compression Casts." In ASME 2019 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/detc2019-98043.

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Abstract This paper presents a computational framework for designing and optimizing custom compression casts/braces. Different from the conventional cast/brace design, our framework generates custom casts/braces with fitness, lightweight, and good ventilation. The computational pipeline is an end-to-end solution, directly from customer to the manufacturer, which starts from a 3D scanned human model represented by mesh and ends with the 3D printed cast/brace. Our interactive tools allows users to define and edit the 3D curves on the mesh surface, and trim the mesh surface to form the cast/brace
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Gangwani, Tanmay, Adam Morrison, and Josep Torrellas. "CASPAR." In ASPLOS '16: Architectural Support for Programming Languages and Operating Systems. ACM, 2016. http://dx.doi.org/10.1145/2872362.2872400.

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Kadomura, Azusa, Akira Matsuda, and Jun Rekimoto. "CASPER." In AH '16: Augmented Human International Conference 2016. ACM, 2016. http://dx.doi.org/10.1145/2875194.2875197.

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Wang, Edward J., Manuja Sharma, Yiran Zhao, and Shwetak N. Patel. "CASPER." In UbiComp '18: The 2018 ACM International Joint Conference on Pervasive and Ubiquitous Computing. ACM, 2018. http://dx.doi.org/10.1145/3267242.3267254.

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Guo, Hui, and Munindar P. Singh. "Caspar." In ICSE '20: 42nd International Conference on Software Engineering. ACM, 2020. http://dx.doi.org/10.1145/3377811.3380924.

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De Stefano, Manuel, Michele Simone Gambardella, Fabiano Pecorelli, Fabio Palomba, and Andrea De Lucia. "cASpER." In AVI '20: International Conference on Advanced Visual Interfaces. ACM, 2020. http://dx.doi.org/10.1145/3399715.3399955.

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Kaur, Upinder, and Richard M. Voyles. "CASPER." In SenSys '22: The 20th ACM Conference on Embedded Networked Sensor Systems. ACM, 2022. http://dx.doi.org/10.1145/3560905.3568419.

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Reports on the topic "CASPT2"

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Noronha, Sujata, and Beena Choksi. Facing Caste: Engaging with the Privileged. Indian Institute for Human Settlements, 2023. http://dx.doi.org/10.24943/tesf0505.2023.

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The caste system in India and the structural inequalities perpetuated by casteism are significant challenges to creating a just society. The problem is exacerbated because the education system, including libraries and school curricula, does not fully acknowledge and confront this complex issue. Historically, libraries have emerged as safe spaces for collective conversations, diverse collections and dialogue around sensitive subjects. This project worked closely with a selective sample of seven library educators—most of them with caste privilege—to: examine their knowledge, attitudes, and pract
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Towle, Kathy. Linking Remittances Flows to Housing: Experience: "Su Casita - México". Inter-American Development Bank, 2008. http://dx.doi.org/10.18235/0006588.

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Palafox, Gonzalo. Hipotecas transnacionales "Su Casita - México". Inter-American Development Bank, 2009. http://dx.doi.org/10.18235/0007134.

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Kothari, Jayna, Almas Shaikh, and Aj Agrawal. The Intersection of Disability and Caste. Centre for Law and Policy Research, 2020. http://dx.doi.org/10.54999/jefc8353.

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In continuing with our work on Intersectionality, this Paper considers the need to address an often-excluded group at the intersection of caste and disability. It argues that the relationship between caste and disability is not only pronounced but results in aggravated forms of discrimination.
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Chang, Li-Fen Anny. Cast On Cast Off. Iowa State University, Digital Repository, 2016. http://dx.doi.org/10.31274/itaa_proceedings-180814-1587.

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Martin, Lyra. Inventory for Navajo Sedge, Carex specuicola, along Seeplines at Natural Bridges National Monument. National Park Service, 2023. http://dx.doi.org/10.36967/2301739.

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Hanging gardens are an important part of the landscape at Natural Bridges National Monument (NABR) and are the most common type of spring within the park. These hanging gardens support a diversity of plant species including the federally listed threatened Navajo Sedge (Carex specuicola; CASP). CASP is confined to seep and spring emergences in sandstone outcroppings in the Four Corners area. Populations of CASP are known throughout northern Arizona and in southern Utah just south of NABR. Much of the potential habitat in southern Utah has not been surveyed for the species. Occurrences of CASP w
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Ke, Gaurav S., Stephen A. Edwards, Gail E. Kaiser, and Angelos Keromytis. CASPER: Compiler-Assisted Securing of Programs at Runtime. Defense Technical Information Center, 2002. http://dx.doi.org/10.21236/ada446095.

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Green, Brandn, Rob Lyerla, Donna Stroup, and Kristal Jones. Calculating an Adequate System Tool (CAST): CAST manual. JG Research and Evaluation, 2018. http://dx.doi.org/10.36855/cast.2.

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Urzainqui, David Garcés. Symbolic discrimination and material deprivation of historically disadvantaged groups in India. Data and Evidence to End Extreme Poverty, 2024. http://dx.doi.org/10.55158/deepwp23.

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It is widely understood that the ultimate goal of eliminating material deprivation through broadly shared economic development is giving people the means to lead lives they have reason to value, as formulated in Amartya Sen’s capability approach. However, in ndia, it is critical to keep in mind when evaluating progress in poverty reduction that, for historically disadvantaged groups, economic disadvantage is compounded by the persistence of various forms of derogatory treatment based on their caste identity. It is undeniable that hierarchical elements rooted in the ritual origins of caste cont
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Kothari, Jayna, Deekshitha Ganesan, I. R. Jayalakshmi, Krithika Balu, Prabhu C., and Aadhirai S. Tackling Caste Discrimination Through Law: A Policy Brief on Implementation of Caste Discrimination Laws in India. Centre for Law and Policy Research, 2020. http://dx.doi.org/10.54999/gjkp8801.

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Abstract:
CLPR undertook a study to review the implementation of the laws relating to caste discrimination in India – the Protection of Civil Rights Act, 1955, the Scheduled Castes and Scheduled Tribes (Prevention of Atrocities) Act, 1989 and the Prohibition of Employment as Manual Scavengers and their Rehabilitation Act, 2013. The study focuses on the four Southern states – Karnataka, Andhra Pradesh, Tamil Nadu, and Kerala – and analyses data from the Crime in India report of the National Crime Records Bureau, reports of the Ministry of Social Justice and Empowerment, and case law from High Courts and
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