Artykuły w czasopismach na temat „Multirefence methods”
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Khedkar, Abhishek, i Michael Roemelt. "Modern multireference methods and their application in transition metal chemistry". Physical Chemistry Chemical Physics 23, nr 32 (2021): 17097–112. http://dx.doi.org/10.1039/d1cp02640b.
Pełny tekst źródłaKong, Liguo. "Orbital invariance issue in multireference methods". International Journal of Quantum Chemistry 110, nr 14 (6.10.2009): 2603–13. http://dx.doi.org/10.1002/qua.22401.
Pełny tekst źródłaWaigum, A., J. A. Black i A. Köhn. "A generalized hybrid scheme for multireference methods". Journal of Chemical Physics 155, nr 20 (28.11.2021): 204106. http://dx.doi.org/10.1063/5.0067511.
Pełny tekst źródłaShiozaki, Toru, i Wataru Mizukami. "Relativistic Internally Contracted Multireference Electron Correlation Methods". Journal of Chemical Theory and Computation 11, nr 10 (25.09.2015): 4733–39. http://dx.doi.org/10.1021/acs.jctc.5b00754.
Pełny tekst źródłaHarding, Lawrence B., Stephen J. Klippenstein i James A. Miller. "Kinetics of CH + N2Revisited with Multireference Methods". Journal of Physical Chemistry A 112, nr 3 (styczeń 2008): 522–32. http://dx.doi.org/10.1021/jp077526r.
Pełny tekst źródłade Souza, Jhonathan Rosa, Matheus Morato F. de Moraes, Yuri Alexandre Aoto i 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, nr 41 (2020): 23886–98. http://dx.doi.org/10.1039/d0cp04699j.
Pełny tekst źródłaRuttink, Paul J. A. "On the Size Consistency of Multireference CEPA Methods". Collection of Czechoslovak Chemical Communications 70, nr 5 (2005): 638–56. http://dx.doi.org/10.1135/cccc20050638.
Pełny tekst źródłaSo/lling, Theis I., David M. Smith, Leo Radom, Mark A. Freitag i Mark S. Gordon. "Towards multireference equivalents of the G2 and G3 methods". Journal of Chemical Physics 115, nr 19 (15.11.2001): 8758–72. http://dx.doi.org/10.1063/1.1411998.
Pełny tekst źródłaPark, Jae Woo, Rachael Al-Saadon, Matthew K. MacLeod, Toru Shiozaki i Bess Vlaisavljevich. "Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces". Chemical Reviews 120, nr 13 (2.04.2020): 5878–909. http://dx.doi.org/10.1021/acs.chemrev.9b00496.
Pełny tekst źródłaSegarra-Martí, Javier, i Pedro B. Coto. "A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne". Phys. Chem. Chem. Phys. 16, nr 46 (2014): 25642–48. http://dx.doi.org/10.1039/c4cp03436h.
Pełny tekst źródłaYin, Cangtao, i Kaito Takahashi. "How big is the substituent dependence of the solar photolysis rate of Criegee intermediates?" Physical Chemistry Chemical Physics 20, nr 23 (2018): 16247–55. http://dx.doi.org/10.1039/c8cp02015a.
Pełny tekst źródłaFracchia, Francesco, Renzo Cimiraglia i Celestino Angeli. "Assessment of Multireference Perturbation Methods for Chemical Reaction Barrier Heights". Journal of Physical Chemistry A 119, nr 21 (20.02.2015): 5490–95. http://dx.doi.org/10.1021/jp512669z.
Pełny tekst źródłaBhaskaran-Nair, Kiran, Wenjing Ma, Sriram Krishnamoorthy, Oreste Villa, Hubertus J. J. van Dam, Edoardo Aprà i Karol Kowalski. "Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems". Journal of Chemical Theory and Computation 9, nr 4 (19.03.2013): 1949–57. http://dx.doi.org/10.1021/ct301130u.
Pełny tekst źródłaFüsti-Molnár, László, i Péter G. Szalay. "New Versions of Approximately Extensive Corrected Multireference Configuration Interaction Methods†". Journal of Physical Chemistry 100, nr 15 (styczeń 1996): 6288–97. http://dx.doi.org/10.1021/jp952840j.
Pełny tekst źródłaShen, Jun, i ShuHua Li. "Comparison of some multireference electronic structure methods in illustrative applications". Science China Chemistry 53, nr 2 (luty 2010): 289–96. http://dx.doi.org/10.1007/s11426-010-0034-y.
Pełny tekst źródłaWilson, S. "Alternatives to multireference methods for the molecular electronic structure problem". International Journal of Quantum Chemistry 99, nr 6 (2004): 925–35. http://dx.doi.org/10.1002/qua.20145.
Pełny tekst źródłaGanguly, Gaurab, Shubhrodeep Pathak i Ankan Paul. "Unraveling the stability of cyclobutadiene complexes using aromaticity markers". Physical Chemistry Chemical Physics 23, nr 30 (2021): 16005–12. http://dx.doi.org/10.1039/d1cp01467f.
Pełny tekst źródłaRamos-Berdullas, Nicolás, Sara Gil-Guerrero, Ángeles Peña-Gallego i Marcos Mandado. "The effect of spin polarization on the electron transport of molecular wires with diradical character". Physical Chemistry Chemical Physics 23, nr 8 (2021): 4777–83. http://dx.doi.org/10.1039/d0cp06321e.
Pełny tekst źródłaEvangelista, Francesco A., Andrew C. Simmonett, Henry F. Schaefer III, Debashis Mukherjee i Wesley D. Allen. "A companion perturbation theory for state-specific multireference coupled cluster methods". Physical Chemistry Chemical Physics 11, nr 23 (2009): 4728. http://dx.doi.org/10.1039/b822910d.
Pełny tekst źródłaKurashige, Yuki. "Multireference electron correlation methods with density matrix renormalisation group reference functions". Molecular Physics 112, nr 11 (11.10.2013): 1485–94. http://dx.doi.org/10.1080/00268976.2013.843730.
Pełny tekst źródłaSzalay, Péter G., Thomas Müller, Gergely Gidofalvi, Hans Lischka i Ron Shepard. "Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications". Chemical Reviews 112, nr 1 (28.12.2011): 108–81. http://dx.doi.org/10.1021/cr200137a.
Pełny tekst źródłaTaylor, Peter R., J. M. L. Martin, J. P. Francois i R. Gijbels. "Ab initio study of the carbon (C3+) cation using multireference methods". Journal of Physical Chemistry 95, nr 17 (sierpień 1991): 6530–34. http://dx.doi.org/10.1021/j100170a029.
Pełny tekst źródłaLi, Xiangzhu. "General-Model-Space State-Universal Coupled-Cluster Method: Excited States of Ozone". Collection of Czechoslovak Chemical Communications 70, nr 6 (2005): 755–70. http://dx.doi.org/10.1135/cccc20050755.
Pełny tekst źródłaMášik, Jozef, Pavel Mach, Ján Urban, Martin Polášek, Peter Babinec i Ivan Hubač. "Single-Root Multireference Brillouin-Wigner Coupled-Cluster Theory. Rotational Barrier of the Ethylene Molecule". Collection of Czechoslovak Chemical Communications 63, nr 8 (1998): 1213–22. http://dx.doi.org/10.1135/cccc19981213.
Pełny tekst źródłaJardali, F., M. Korek i G. Younes. "Theoretical calculation of the low-lying doublet electronic states of the SrF molecule". Canadian Journal of Physics 92, nr 10 (październik 2014): 1223–31. http://dx.doi.org/10.1139/cjp-2013-0670.
Pełny tekst źródłaVos, Eva, Inés Corral, M. Merced Montero-Campillo, Otilia Mó, José Elguero, Ibon Alkorta i Manuel Yáñez. "Spontaneous bond dissociation cascades induced by Ben clusters (n = 2,4)". Physical Chemistry Chemical Physics 23, nr 11 (2021): 6448–54. http://dx.doi.org/10.1039/d0cp06009g.
Pełny tekst źródłaIvanov, Vladimir V., Dmitry I. Lyakh i Ludwik Adamowicz. "Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives". Physical Chemistry Chemical Physics 11, nr 14 (2009): 2355. http://dx.doi.org/10.1039/b818590p.
Pełny tekst źródłaShepard, Ron, Gary S. Kedziora, Hans Lischka, Isaiah Shavitt, Thomas Müller, Péter G. Szalay, Mihály Kállay i Michael Seth. "The accuracy of molecular bond lengths computed by multireference electronic structure methods". Chemical Physics 349, nr 1-3 (czerwiec 2008): 37–57. http://dx.doi.org/10.1016/j.chemphys.2008.03.009.
Pełny tekst źródłaKucharski, S. A., A. Balková, P. G. Szalay i Rodney J. Bartlett. "Hilbert space multireference coupled‐cluster methods. II. A model study on H8". Journal of Chemical Physics 97, nr 6 (15.09.1992): 4289–300. http://dx.doi.org/10.1063/1.463931.
Pełny tekst źródłaPerrine, Trilisa M., Rajat K. Chaudhuri i Karl F. Freed. "Quadratic Padé approximants and the intruder state problem of multireference perturbation methods". International Journal of Quantum Chemistry 105, nr 1 (2005): 18–33. http://dx.doi.org/10.1002/qua.20648.
Pełny tekst źródłaLI, XIANGZHU, i JOSEF PALDUS. "REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS". Journal of Theoretical and Computational Chemistry 07, nr 04 (sierpień 2008): 805–20. http://dx.doi.org/10.1142/s0219633608004131.
Pełny tekst źródłaBrabec, Jiří, Kiran Bhaskaran-Nair, Niranjan Govind, Jiří Pittner i Karol Kowalski. "Communication: Application of state-specific multireference coupled cluster methods to core-level excitations". Journal of Chemical Physics 137, nr 17 (5.11.2012): 171101. http://dx.doi.org/10.1063/1.4764355.
Pełny tekst źródłaOakley, Meagan S., Jie J. Bao, Mariusz Klobukowski, Donald G. Truhlar i Laura Gagliardi. "Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2". Journal of Physical Chemistry A 122, nr 26 (5.06.2018): 5742–49. http://dx.doi.org/10.1021/acs.jpca.7b12366.
Pełny tekst źródłaKucharski, Stanislaw A., i Rodney J. Bartlett. "Hilbert space multireference coupled‐cluster methods. I. The single and double excitation model". Journal of Chemical Physics 95, nr 11 (grudzień 1991): 8227–38. http://dx.doi.org/10.1063/1.461301.
Pełny tekst źródłaBhaskaran-Nair, Kiran, i Karol Kowalski. "Note: Excited state studies of ozone using state-specific multireference coupled cluster methods". Journal of Chemical Physics 137, nr 21 (7.12.2012): 216101. http://dx.doi.org/10.1063/1.4769775.
Pełny tekst źródłaRoskop, Luke B., Edward F. Valeev, Emily A. Carter, Mark S. Gordon i 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, nr 7 (28.06.2016): 3176–84. http://dx.doi.org/10.1021/acs.jctc.6b00315.
Pełny tekst źródłaLi, Chenyang, i Francesco A. Evangelista. "Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization Group". Annual Review of Physical Chemistry 70, nr 1 (14.06.2019): 245–73. http://dx.doi.org/10.1146/annurev-physchem-042018-052416.
Pełny tekst źródłaBittererová, Martina, Stanislav Biskupič, Hans Lischka i Viliam Klimo. "Ab initio Study of the Potential Curves for CO (X1Σ+), CH (X2Π) and OH (X2Π)". Collection of Czechoslovak Chemical Communications 59, nr 6 (1994): 1241–50. http://dx.doi.org/10.1135/cccc19941241.
Pełny tekst źródłaMennucci, Benedetta, Alessandro Toniolo i Chiara Cappelli. "Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model". Journal of Chemical Physics 111, nr 16 (22.10.1999): 7197–208. http://dx.doi.org/10.1063/1.480048.
Pełny tekst źródłaChattopadhyay, Sudip, Rajat K. Chaudhuri i Uttam Sinha Mahapatra. "Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems". Journal of Chemical Physics 129, nr 24 (28.12.2008): 244108. http://dx.doi.org/10.1063/1.3046454.
Pełny tekst źródłaAprà, E., i K. Kowalski. "Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture". Journal of Chemical Theory and Computation 12, nr 3 (5.02.2016): 1129–38. http://dx.doi.org/10.1021/acs.jctc.5b00957.
Pełny tekst źródłaSeleznev, Alexey O., i 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 (kwiecień 2020): 112733. http://dx.doi.org/10.1016/j.comptc.2020.112733.
Pełny tekst źródłaLi, Xiangzhu, i Josef Paldus. "Partially linearized, fully size-extensive, and reduced multireference coupled-cluster methods. II. Applications and performance". Journal of Chemical Physics 128, nr 14 (14.04.2008): 144119. http://dx.doi.org/10.1063/1.2868768.
Pełny tekst źródłaBen Amor, Nadia, Sophie Hoyau, Daniel Maynau i Valérie Brenner. "Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods". Journal of Chemical Physics 148, nr 18 (14.05.2018): 184105. http://dx.doi.org/10.1063/1.5025942.
Pełny tekst źródłaLi, Chenyang, Roland Lindh i Francesco A. Evangelista. "Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods". Journal of Chemical Physics 150, nr 14 (14.04.2019): 144107. http://dx.doi.org/10.1063/1.5088120.
Pełny tekst źródłaKaldor, 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, nr 3-4 (9.02.2000): 276–77. http://dx.doi.org/10.1007/s002149900014.
Pełny tekst źródłaJeong, WooSeok, Samuel J. Stoneburner, Daniel King, Ruye Li, Andrew Walker, Roland Lindh i Laura Gagliardi. "Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation". Journal of Chemical Theory and Computation 16, nr 4 (2.03.2020): 2389–99. http://dx.doi.org/10.1021/acs.jctc.9b01297.
Pełny tekst źródłaChattopadhyay, Sudip, Dola Pahari, Debashis Mukherjee i Uttam Sinha Mahapatra. "A state-specific approach to multireference coupled electron-pair approximation like methods: Development and applications". Journal of Chemical Physics 120, nr 13 (kwiecień 2004): 5968–86. http://dx.doi.org/10.1063/1.1650328.
Pełny tekst źródłaHamade, Y., F. Taher, M. Choueib i Y. Monteil. "Theoretical electronic investigation of the low-lying electronic states of the LuF molecule". Canadian Journal of Physics 87, nr 11 (listopad 2009): 1163–69. http://dx.doi.org/10.1139/p09-077.
Pełny tekst źródłaStojanovic, Ljiljana. "Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion". Journal of the Serbian Chemical Society 78, nr 7 (2013): 973–86. http://dx.doi.org/10.2298/jsc121115128s.
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