Artículos de revistas sobre el tema "Multirefence methods"
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Khedkar, Abhishek y Michael Roemelt. "Modern multireference methods and their application in transition metal chemistry". Physical Chemistry Chemical Physics 23, n.º 32 (2021): 17097–112. http://dx.doi.org/10.1039/d1cp02640b.
Texto completoKong, Liguo. "Orbital invariance issue in multireference methods". International Journal of Quantum Chemistry 110, n.º 14 (6 de octubre de 2009): 2603–13. http://dx.doi.org/10.1002/qua.22401.
Texto completoWaigum, A., J. A. Black y A. Köhn. "A generalized hybrid scheme for multireference methods". Journal of Chemical Physics 155, n.º 20 (28 de noviembre de 2021): 204106. http://dx.doi.org/10.1063/5.0067511.
Texto completoShiozaki, Toru y Wataru Mizukami. "Relativistic Internally Contracted Multireference Electron Correlation Methods". Journal of Chemical Theory and Computation 11, n.º 10 (25 de septiembre de 2015): 4733–39. http://dx.doi.org/10.1021/acs.jctc.5b00754.
Texto completoHarding, Lawrence B., Stephen J. Klippenstein y James A. Miller. "Kinetics of CH + N2Revisited with Multireference Methods". Journal of Physical Chemistry A 112, n.º 3 (enero de 2008): 522–32. http://dx.doi.org/10.1021/jp077526r.
Texto completode Souza, Jhonathan Rosa, Matheus Morato F. de Moraes, Yuri Alexandre Aoto y 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.º 41 (2020): 23886–98. http://dx.doi.org/10.1039/d0cp04699j.
Texto completoRuttink, Paul J. A. "On the Size Consistency of Multireference CEPA Methods". Collection of Czechoslovak Chemical Communications 70, n.º 5 (2005): 638–56. http://dx.doi.org/10.1135/cccc20050638.
Texto completoSo/lling, Theis I., David M. Smith, Leo Radom, Mark A. Freitag y Mark S. Gordon. "Towards multireference equivalents of the G2 and G3 methods". Journal of Chemical Physics 115, n.º 19 (15 de noviembre de 2001): 8758–72. http://dx.doi.org/10.1063/1.1411998.
Texto completoPark, Jae Woo, Rachael Al-Saadon, Matthew K. MacLeod, Toru Shiozaki y Bess Vlaisavljevich. "Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces". Chemical Reviews 120, n.º 13 (2 de abril de 2020): 5878–909. http://dx.doi.org/10.1021/acs.chemrev.9b00496.
Texto completoSegarra-Martí, Javier y Pedro B. Coto. "A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne". Phys. Chem. Chem. Phys. 16, n.º 46 (2014): 25642–48. http://dx.doi.org/10.1039/c4cp03436h.
Texto completoYin, Cangtao y Kaito Takahashi. "How big is the substituent dependence of the solar photolysis rate of Criegee intermediates?" Physical Chemistry Chemical Physics 20, n.º 23 (2018): 16247–55. http://dx.doi.org/10.1039/c8cp02015a.
Texto completoFracchia, Francesco, Renzo Cimiraglia y Celestino Angeli. "Assessment of Multireference Perturbation Methods for Chemical Reaction Barrier Heights". Journal of Physical Chemistry A 119, n.º 21 (20 de febrero de 2015): 5490–95. http://dx.doi.org/10.1021/jp512669z.
Texto completoBhaskaran-Nair, Kiran, Wenjing Ma, Sriram Krishnamoorthy, Oreste Villa, Hubertus J. J. van Dam, Edoardo Aprà y Karol Kowalski. "Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems". Journal of Chemical Theory and Computation 9, n.º 4 (19 de marzo de 2013): 1949–57. http://dx.doi.org/10.1021/ct301130u.
Texto completoFüsti-Molnár, László y Péter G. Szalay. "New Versions of Approximately Extensive Corrected Multireference Configuration Interaction Methods†". Journal of Physical Chemistry 100, n.º 15 (enero de 1996): 6288–97. http://dx.doi.org/10.1021/jp952840j.
Texto completoShen, Jun y ShuHua Li. "Comparison of some multireference electronic structure methods in illustrative applications". Science China Chemistry 53, n.º 2 (febrero de 2010): 289–96. http://dx.doi.org/10.1007/s11426-010-0034-y.
Texto completoWilson, S. "Alternatives to multireference methods for the molecular electronic structure problem". International Journal of Quantum Chemistry 99, n.º 6 (2004): 925–35. http://dx.doi.org/10.1002/qua.20145.
Texto completoGanguly, Gaurab, Shubhrodeep Pathak y Ankan Paul. "Unraveling the stability of cyclobutadiene complexes using aromaticity markers". Physical Chemistry Chemical Physics 23, n.º 30 (2021): 16005–12. http://dx.doi.org/10.1039/d1cp01467f.
Texto completoRamos-Berdullas, Nicolás, Sara Gil-Guerrero, Ángeles Peña-Gallego y Marcos Mandado. "The effect of spin polarization on the electron transport of molecular wires with diradical character". Physical Chemistry Chemical Physics 23, n.º 8 (2021): 4777–83. http://dx.doi.org/10.1039/d0cp06321e.
Texto completoEvangelista, Francesco A., Andrew C. Simmonett, Henry F. Schaefer III, Debashis Mukherjee y Wesley D. Allen. "A companion perturbation theory for state-specific multireference coupled cluster methods". Physical Chemistry Chemical Physics 11, n.º 23 (2009): 4728. http://dx.doi.org/10.1039/b822910d.
Texto completoKurashige, Yuki. "Multireference electron correlation methods with density matrix renormalisation group reference functions". Molecular Physics 112, n.º 11 (11 de octubre de 2013): 1485–94. http://dx.doi.org/10.1080/00268976.2013.843730.
Texto completoSzalay, Péter G., Thomas Müller, Gergely Gidofalvi, Hans Lischka y Ron Shepard. "Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications". Chemical Reviews 112, n.º 1 (28 de diciembre de 2011): 108–81. http://dx.doi.org/10.1021/cr200137a.
Texto completoTaylor, Peter R., J. M. L. Martin, J. P. Francois y R. Gijbels. "Ab initio study of the carbon (C3+) cation using multireference methods". Journal of Physical Chemistry 95, n.º 17 (agosto de 1991): 6530–34. http://dx.doi.org/10.1021/j100170a029.
Texto completoLi, Xiangzhu. "General-Model-Space State-Universal Coupled-Cluster Method: Excited States of Ozone". Collection of Czechoslovak Chemical Communications 70, n.º 6 (2005): 755–70. http://dx.doi.org/10.1135/cccc20050755.
Texto completoMášik, Jozef, Pavel Mach, Ján Urban, Martin Polášek, Peter Babinec y Ivan Hubač. "Single-Root Multireference Brillouin-Wigner Coupled-Cluster Theory. Rotational Barrier of the Ethylene Molecule". Collection of Czechoslovak Chemical Communications 63, n.º 8 (1998): 1213–22. http://dx.doi.org/10.1135/cccc19981213.
Texto completoJardali, F., M. Korek y G. Younes. "Theoretical calculation of the low-lying doublet electronic states of the SrF molecule". Canadian Journal of Physics 92, n.º 10 (octubre de 2014): 1223–31. http://dx.doi.org/10.1139/cjp-2013-0670.
Texto completoVos, Eva, Inés Corral, M. Merced Montero-Campillo, Otilia Mó, José Elguero, Ibon Alkorta y Manuel Yáñez. "Spontaneous bond dissociation cascades induced by Ben clusters (n = 2,4)". Physical Chemistry Chemical Physics 23, n.º 11 (2021): 6448–54. http://dx.doi.org/10.1039/d0cp06009g.
Texto completoIvanov, Vladimir V., Dmitry I. Lyakh y Ludwik Adamowicz. "Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives". Physical Chemistry Chemical Physics 11, n.º 14 (2009): 2355. http://dx.doi.org/10.1039/b818590p.
Texto completoShepard, Ron, Gary S. Kedziora, Hans Lischka, Isaiah Shavitt, Thomas Müller, Péter G. Szalay, Mihály Kállay y Michael Seth. "The accuracy of molecular bond lengths computed by multireference electronic structure methods". Chemical Physics 349, n.º 1-3 (junio de 2008): 37–57. http://dx.doi.org/10.1016/j.chemphys.2008.03.009.
Texto completoKucharski, S. A., A. Balková, P. G. Szalay y Rodney J. Bartlett. "Hilbert space multireference coupled‐cluster methods. II. A model study on H8". Journal of Chemical Physics 97, n.º 6 (15 de septiembre de 1992): 4289–300. http://dx.doi.org/10.1063/1.463931.
Texto completoPerrine, Trilisa M., Rajat K. Chaudhuri y Karl F. Freed. "Quadratic Padé approximants and the intruder state problem of multireference perturbation methods". International Journal of Quantum Chemistry 105, n.º 1 (2005): 18–33. http://dx.doi.org/10.1002/qua.20648.
Texto completoLI, XIANGZHU y JOSEF PALDUS. "REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS". Journal of Theoretical and Computational Chemistry 07, n.º 04 (agosto de 2008): 805–20. http://dx.doi.org/10.1142/s0219633608004131.
Texto completoBrabec, Jiří, Kiran Bhaskaran-Nair, Niranjan Govind, Jiří Pittner y Karol Kowalski. "Communication: Application of state-specific multireference coupled cluster methods to core-level excitations". Journal of Chemical Physics 137, n.º 17 (5 de noviembre de 2012): 171101. http://dx.doi.org/10.1063/1.4764355.
Texto completoOakley, Meagan S., Jie J. Bao, Mariusz Klobukowski, Donald G. Truhlar y Laura Gagliardi. "Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2". Journal of Physical Chemistry A 122, n.º 26 (5 de junio de 2018): 5742–49. http://dx.doi.org/10.1021/acs.jpca.7b12366.
Texto completoKucharski, Stanislaw A. y Rodney J. Bartlett. "Hilbert space multireference coupled‐cluster methods. I. The single and double excitation model". Journal of Chemical Physics 95, n.º 11 (diciembre de 1991): 8227–38. http://dx.doi.org/10.1063/1.461301.
Texto completoBhaskaran-Nair, Kiran y Karol Kowalski. "Note: Excited state studies of ozone using state-specific multireference coupled cluster methods". Journal of Chemical Physics 137, n.º 21 (7 de diciembre de 2012): 216101. http://dx.doi.org/10.1063/1.4769775.
Texto completoRoskop, Luke B., Edward F. Valeev, Emily A. Carter, Mark S. Gordon y Theresa L. Windus. "Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods". Journal of Chemical Theory and Computation 12, n.º 7 (28 de junio de 2016): 3176–84. http://dx.doi.org/10.1021/acs.jctc.6b00315.
Texto completoLi, Chenyang y Francesco A. Evangelista. "Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization Group". Annual Review of Physical Chemistry 70, n.º 1 (14 de junio de 2019): 245–73. http://dx.doi.org/10.1146/annurev-physchem-042018-052416.
Texto completoBittererová, Martina, Stanislav Biskupič, Hans Lischka y Viliam Klimo. "Ab initio Study of the Potential Curves for CO (X1Σ+), CH (X2Π) and OH (X2Π)". Collection of Czechoslovak Chemical Communications 59, n.º 6 (1994): 1241–50. http://dx.doi.org/10.1135/cccc19941241.
Texto completoMennucci, Benedetta, Alessandro Toniolo y Chiara Cappelli. "Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model". Journal of Chemical Physics 111, n.º 16 (22 de octubre de 1999): 7197–208. http://dx.doi.org/10.1063/1.480048.
Texto completoChattopadhyay, Sudip, Rajat K. Chaudhuri y Uttam Sinha Mahapatra. "Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems". Journal of Chemical Physics 129, n.º 24 (28 de diciembre de 2008): 244108. http://dx.doi.org/10.1063/1.3046454.
Texto completoAprà, E. y K. Kowalski. "Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture". Journal of Chemical Theory and Computation 12, n.º 3 (5 de febrero de 2016): 1129–38. http://dx.doi.org/10.1021/acs.jctc.5b00957.
Texto completoSeleznev, Alexey O. y Vladimir F. Khrustov. "Spin-tensor multireference first-order polarization propagator approximation in comparison with several multireference methods on the example of low-lying electronic states of the CH+ ion". Computational and Theoretical Chemistry 1175 (abril de 2020): 112733. http://dx.doi.org/10.1016/j.comptc.2020.112733.
Texto completoLi, Xiangzhu y Josef Paldus. "Partially linearized, fully size-extensive, and reduced multireference coupled-cluster methods. II. Applications and performance". Journal of Chemical Physics 128, n.º 14 (14 de abril de 2008): 144119. http://dx.doi.org/10.1063/1.2868768.
Texto completoBen Amor, Nadia, Sophie Hoyau, Daniel Maynau y Valérie Brenner. "Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods". Journal of Chemical Physics 148, n.º 18 (14 de mayo de 2018): 184105. http://dx.doi.org/10.1063/1.5025942.
Texto completoLi, Chenyang, Roland Lindh y Francesco A. Evangelista. "Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods". Journal of Chemical Physics 150, n.º 14 (14 de abril de 2019): 144107. http://dx.doi.org/10.1063/1.5088120.
Texto completoKaldor, Uzi. "Multireference many-body methods. Perspective on "Linked-cluster expansions for the nuclear many-body problem"". Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 103, n.º 3-4 (9 de febrero de 2000): 276–77. http://dx.doi.org/10.1007/s002149900014.
Texto completoJeong, WooSeok, Samuel J. Stoneburner, Daniel King, Ruye Li, Andrew Walker, Roland Lindh y Laura Gagliardi. "Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation". Journal of Chemical Theory and Computation 16, n.º 4 (2 de marzo de 2020): 2389–99. http://dx.doi.org/10.1021/acs.jctc.9b01297.
Texto completoChattopadhyay, Sudip, Dola Pahari, Debashis Mukherjee y Uttam Sinha Mahapatra. "A state-specific approach to multireference coupled electron-pair approximation like methods: Development and applications". Journal of Chemical Physics 120, n.º 13 (abril de 2004): 5968–86. http://dx.doi.org/10.1063/1.1650328.
Texto completoHamade, Y., F. Taher, M. Choueib y Y. Monteil. "Theoretical electronic investigation of the low-lying electronic states of the LuF molecule". Canadian Journal of Physics 87, n.º 11 (noviembre de 2009): 1163–69. http://dx.doi.org/10.1139/p09-077.
Texto completoStojanovic, Ljiljana. "Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion". Journal of the Serbian Chemical Society 78, n.º 7 (2013): 973–86. http://dx.doi.org/10.2298/jsc121115128s.
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