Letteratura scientifica selezionata sul tema "Multirefence methods"
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Articoli di riviste sul tema "Multirefence methods"
Khedkar, Abhishek, e Michael Roemelt. "Modern multireference methods and their application in transition metal chemistry". Physical Chemistry Chemical Physics 23, n. 32 (2021): 17097–112. http://dx.doi.org/10.1039/d1cp02640b.
Testo completoKong, Liguo. "Orbital invariance issue in multireference methods". International Journal of Quantum Chemistry 110, n. 14 (6 ottobre 2009): 2603–13. http://dx.doi.org/10.1002/qua.22401.
Testo completoWaigum, A., J. A. Black e A. Köhn. "A generalized hybrid scheme for multireference methods". Journal of Chemical Physics 155, n. 20 (28 novembre 2021): 204106. http://dx.doi.org/10.1063/5.0067511.
Testo completoShiozaki, Toru, e Wataru Mizukami. "Relativistic Internally Contracted Multireference Electron Correlation Methods". Journal of Chemical Theory and Computation 11, n. 10 (25 settembre 2015): 4733–39. http://dx.doi.org/10.1021/acs.jctc.5b00754.
Testo completoHarding, Lawrence B., Stephen J. Klippenstein e James A. Miller. "Kinetics of CH + N2Revisited with Multireference Methods". Journal of Physical Chemistry A 112, n. 3 (gennaio 2008): 522–32. http://dx.doi.org/10.1021/jp077526r.
Testo completode Souza, Jhonathan Rosa, Matheus Morato F. de Moraes, Yuri Alexandre Aoto e Paula Homem-de-Mello. "Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin". Physical Chemistry Chemical Physics 22, n. 41 (2020): 23886–98. http://dx.doi.org/10.1039/d0cp04699j.
Testo completoRuttink, Paul J. A. "On the Size Consistency of Multireference CEPA Methods". Collection of Czechoslovak Chemical Communications 70, n. 5 (2005): 638–56. http://dx.doi.org/10.1135/cccc20050638.
Testo completoSo/lling, Theis I., David M. Smith, Leo Radom, Mark A. Freitag e Mark S. Gordon. "Towards multireference equivalents of the G2 and G3 methods". Journal of Chemical Physics 115, n. 19 (15 novembre 2001): 8758–72. http://dx.doi.org/10.1063/1.1411998.
Testo completoPark, Jae Woo, Rachael Al-Saadon, Matthew K. MacLeod, Toru Shiozaki e Bess Vlaisavljevich. "Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces". Chemical Reviews 120, n. 13 (2 aprile 2020): 5878–909. http://dx.doi.org/10.1021/acs.chemrev.9b00496.
Testo completoSegarra-Martí, Javier, e Pedro B. Coto. "A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne". Phys. Chem. Chem. Phys. 16, n. 46 (2014): 25642–48. http://dx.doi.org/10.1039/c4cp03436h.
Testo completoTesi sul tema "Multirefence methods"
Orlando, Roberto. "Exploration de nouveaux noyaux d'échange-corrélation dans l'équation de Bethe-Salpeter". Electronic Thesis or Diss., Toulouse 3, 2023. http://www.theses.fr/2023TOU30275.
Testo completoThe subject of the thesis focuses on new approximations studied in a formalism based on a perturbation theory allowing to describe the electronic properties of many-body systems in an approximate way. We excite a system with a small disturbance, by sending light on it or by applying a weak electric field to it, for example and the system "responds" to the disturbance, in the framework of linear response, which means that the response of the system is proportional to the disturbance. The goal is to determine what we call the neutral excitations or bound states of the system, and more particularly the single excitations. These correspond to the transitions from the ground state to an excited state. To do this, we describe in a simplified way the interactions of the particles of a many-body system using an effective interaction that we average over the whole system. The objective of such an approach is to be able to study a system without having to use the exact formalism which consists in diagonalizing the N-body Hamiltonian, which is not possible for systems with more than two particles
Hanauer, Matthias [Verfasser]. "Internally contracted multireference coupled-cluster methods / Matthias Hanauer". Mainz : Universitätsbibliothek Mainz, 2013. http://d-nb.info/103434353X/34.
Testo completoOliphant, Nevin Horace. "A multireference coupled-cluster method using a single-reference formalism". Diss., The University of Arizona, 1991. http://hdl.handle.net/10150/185629.
Testo completoStahlberg, Eric Alan. "Application of multireference based correlation methods to the study of weak bonding interactions /". The Ohio State University, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487759436325374.
Testo completoLang, Lucas [Verfasser]. "Development of New Multistate Multireference Perturbation Theory Methods and Their Application / Lucas Lang". Bonn : Universitäts- und Landesbibliothek Bonn, 2020. http://d-nb.info/121913984X/34.
Testo completoSamanta, Pradipta Kumar [Verfasser], e Andreas [Akademischer Betreuer] Köhn. "Excitation energies and response properties of molecules using internally contracted multireference coupled cluster methods / Pradipta Kumar Samanta ; Betreuer: Andreas Köhn". Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2017. http://d-nb.info/1153008548/34.
Testo completoBorin, Veniamin Aleksandrovich. "A Computational Study of Diiodomethane Photoisomerization". Bowling Green State University / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1477581227858711.
Testo completoGobbo, João Paulo. "Estudo teórico de monocarbetos de metais de transição: MnC e CoC". Universidade de São Paulo, 2006. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-20092006-131517/.
Testo completoIn this work, high level ab initio multiconfigurational methods were employed to study the electronic structures and chemical bondings of several electronic states of two 3d transition metal monocarbides: MnC and CoC. The lowest-lying quartet, sextet, and octuplet electronic states of MnC, correlating with the three lowest-lying atomic dissociation channels, were investigated theoretically for the first time, with state-of-the-art Multireference Configuration Interaction (MRCI) approach, based on Complete-Active-Space Self-Consistent-Field (CASSCF) wave functions and extensive basis sets. Excitation energies, equilibrium internuclear distances, dissociation energies, and spectroscopic constants for all 36 electronic states will be reported. Franck-Condon factos, Einstein coefficients, and radiative lifetimes for the X-A electronic transition will also be presented. As to the colbalt monocarbide (CoC), the CASSCF and Second Order Perturbation Theory (CASPT2) methods were employed to study its low-lying electronic dublet states. Three new states were identified. The results support the previous assignment fo the 13000 14500 cm-1, but unlike previous suggestions, another electronic configuration were found as the most important for the description of this state.
Mück, Leonie Anna [Verfasser]. "Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry / Leonie Anna Mück". Mainz : Universitätsbibliothek Mainz, 2013. http://d-nb.info/1033731374/34.
Testo completoDinescu, Adriana. "Metals in Chemistry and Biology: Computational Chemistry Studies". Thesis, University of North Texas, 2007. https://digital.library.unt.edu/ark:/67531/metadc3678/.
Testo completoLibri sul tema "Multirefence methods"
R, Taylor Peter, e United States. National Aeronautics and Space Administration., a cura di. An ab initio study of the C₃(+) cation using multireference methods. 2a ed. [Washington, DC: National Aeronautics and Space Administration, 1991.
Cerca il testo completoHirao, K. Recent Advances in Multireference Methods. WORLD SCIENTIFIC, 1999. http://dx.doi.org/10.1142/4030.
Testo completoK, Hirao, a cura di. Recent advances in multireference methods. Singapore: World Scientific, 1999.
Cerca il testo completoCapitoli di libri sul tema "Multirefence methods"
Paldus, Josef, Jiří Pittner e Petr Čársky. "Multireference Coupled-Cluster Methods: Recent Developments". In Challenges and Advances in Computational Chemistry and Physics, 455–89. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-90-481-2885-3_17.
Testo completoMášik, Jozef, e Ivan Hubač. "Multireference Brillouin—Wigner Coupled-Cluster Theory: Hilbert Space Approach". In Quantum Systems in Chemistry and Physics. Trends in Methods and Applications, 283–308. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-4894-8_16.
Testo completoEliav, Ephraim, e Uzi Kaldor. "Relativistic Four-Component Multireference Coupled Cluster Methods: Towards A Covariant Approach". In Challenges and Advances in Computational Chemistry and Physics, 113–44. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-90-481-2885-3_5.
Testo completoKaldor, Uzi. "Atomic and Molecular Applications of the Multireference Coupled-Cluster Method". In Lecture Notes in Chemistry, 199–213. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/978-3-642-93424-7_9.
Testo completoKaldor, Uzi. "Multireference Coupled-Cluster Approach to Spectroscopic Constants: Molecular Geometries and Harmonic Frequencies". In Applied Many-Body Methods in Spectroscopy and Electronic Structure, 213–31. Boston, MA: Springer US, 1992. http://dx.doi.org/10.1007/978-1-4757-9256-0_8.
Testo completoKaldor, Uzi. "Multireference many-body methods. Perspective on “Linked-cluster expansions for the nuclear many-body problem”". In Theoretical Chemistry Accounts, 276–77. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-662-10421-7_33.
Testo completoChattopadhyay, Sudip, Uttam Sinha Mahapatra, Pradipta Ghosh e Debashis Mukherjee. "State-Specific Multireference Coupled Cluster-Based Methods for Potential Energy Surfaces and Their Approximate Variants". In ACS Symposium Series, 109–52. Washington, DC: American Chemical Society, 2002. http://dx.doi.org/10.1021/bk-2002-0828.ch006.
Testo completo"The Multireference CI Method". In Multiconfigurational Quantum Chemistry, 137–41. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781119126171.ch11.
Testo completo"Multireference Perturbation Theory". In Many-Body Methods for Atoms and Molecules, 91–124. CRC Press, 2017. http://dx.doi.org/10.1201/9781315373881-11.
Testo completo"Multireference Perturbation Theory". In Many-Body Methods for Atoms and Molecules, 73–106. Taylor & Francis Group, 6000 Broken Sound Parkway NW, Suite 300, Boca Raton, FL 33487-2742: CRC Press, 2016. http://dx.doi.org/10.1201/9781315373881-5.
Testo completoAtti di convegni sul tema "Multirefence methods"
McDouall, Joseph J. W., David Robinson, George Maroulis e Theodore E. Simos. "Approximate Procedures in Multireference Perturbation Theory: Successes and Limitations." In Computational Methods in Science and Engineering. AIP, 2007. http://dx.doi.org/10.1063/1.2827011.
Testo completoPaldus, Josef, e Xiangzhu Li. "Multireference coupled-cluster approaches to excited states". In PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010). AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4906625.
Testo completoYamaguchi, K., S. Yamanaka, H. Isobe, K. Kawakami, Y. Kitagawa, R. Takeda, T. Saito et al. "Instability in Chemical Bonds from Broken-Symmetry Single-Reference to Symmetry-Adapted Multireference Approaches to Strongly Correlated Electron Systems". In COMPUTATIONAL METHODS IN MODERN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008). AIP, 2009. http://dx.doi.org/10.1063/1.3117132.
Testo completoNakata, Kazuto, Shusuke Yamanaka, Takeshi Ukai, Toshikazu Takada, Kizashi Yamaguchi, Theodore E. Simos, George Maroulis, George Psihoyios e Ch Tsitouras. "Multireference Density Functional Study of Atomic and Molecular Magnetic Systems". In SELECTED PAPERS FROM ICNAAM-2007 AND ICCMSE-2007: Special Presentations at the International Conference on Numerical Analysis and Applied Mathematics 2007 (ICNAAM-2007), held in Corfu, Greece, 16–20 September 2007 and of the International Conference on Computational Methods in Sciences and Engineering 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007. AIP, 2008. http://dx.doi.org/10.1063/1.2997303.
Testo completoShah, Parthiv N., Andrew White, Dan Hensley, Dimitri Papamoschou e Håvard Vold. "Continuous-Scan Phased Array Measurement Methods for Turbofan Engine Acoustic Testing". In ASME Turbo Expo 2018: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/gt2018-77033.
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