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Ab initio calculations on the energy of activation and tunneling in the automerization of cyclobutadiene
Názov Ab initio calculations on the energy of activation and tunneling in the automerization of cyclobutadiene Autor Čársky P. Spoluautori Bartlett Rodney J. Fitzgerald G. Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Spirko V. Zdroj.dok. Journal of Chemical Physics. Vol. 89, no. 5 (1988), p. 3008-3015 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy ALONSO, M. - POATER, J. - SOLA, M. Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane. In STRUCTURAL CHEMISTRY. ISSN 1040-0400, DEC 2007, vol. 18, no. 6, p. 773-783. MEDIAVILLA, C. - TORTAJADA, J. - BAONZA, V.G. Automerization in tetramethyl-cyclobutadiene. In CHEMICAL PHYSICS LETTERS. ISSN 0009-2614, MAR 20 2008, vol. 454, no. 4-6, p. 387-390. LI, X.Z. - PALDUS, J. Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, SEP 21 2009, vol. 131, no. 11. MEDIAVILLA, C. - TORTAJADA, J. - BAONZA, V.G. Modeling High Pressure Reactivity in Unsaturated Systems: Application to Dimethylacetylene. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, FEB 2009, vol. 30, no. 3, p. 415-422. NAZARI, F. - DOROODI, Z. The Substitution Effect on Heavy Versions of Cyclobutadiene. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, JUL 2010 2010, vol. 110, no. 8, p. 1514-1528. KUS, Tomasz - KRYLOV, Anna I. De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2012, vol. 136, no. 24, pp. THOMPSON, Stephanie J. - EMMERT, Frank Lee - SLIPCHENKO, Lyudmila V. Effects of Ethynyl Substituents on the Electronic Structure of Cyclobutadiene. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2012, vol. 116, no. 12, pp. 3194. SHEN, Jun - PIECUCH, Piotr. Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2012, vol. 136, no. 14, pp. PATHAK, Shubhrodeep - BAST, Radovan - RUUD, Kenneth. Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2013, vol. 9, no. 5, pp. 2189. KOZUCH, Sebastian. Heavy atom tunneling in the automerization of pentalene and other antiaromatic systems. In RSC ADVANCES. ISSN 2046-2069, 2014, vol. 4, no. 41, pp. 21650. KOZUCH, Sebastian. On the tunneling instability of a hypercoordinated carbocation. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2015, vol. 17, no. 26, pp. 16688. MULLINAX, J. Wayne - SOKOLOV, Alexander Yu. - SCHAEFER, Henry F. Can Density Cumulant Functional Theory Describe Static Correlation Effects? In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 6, pp. 2487. KOZUCH, Sebastian. Cyclopropenyl Anions: Carbon Tunneling or Diradical Formation? A Contest between Jahn-Teller and Hund. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 7, pp. 3089. FANTUZZI, Felipe - CARDOZO, Thiago M. - NASCIMENTO, Marco A. C. The Nature of the Singlet and Triplet States of Cyclobutadiene as Revealed by Quantum Interference. In CHEMPHYSCHEM. ISSN 1439-4235, 2016, vol. 17, no. 2, pp. 288. VARRAS, Panayiotis C. - GRITZAPIS, Panagiotis S. The transition state of the automerization reaction of cyclobutadiene: A theoretical approach using the Restricted Active Space Self Consistent Field method. In CHEMICAL PHYSICS LETTERS. ISSN 0009-2614, 2018, vol. 711, no., pp. 166-172. SCHOONMAKER, R. - LANCASTER, T. - CLARK, S. J. Quantum mechanical tunneling in the automerization of cyclobutadiene. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2018, vol. 148, no. 10, pp. BURTON, Hugh G. A. - THOM, Alex J. W. General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2019, vol. 15, no. 9, pp. 4851-4861. Dostupné na: https://doi.org/10.1021/acs.jctc.9b00441. MICHEL, Cameron S. - LAMPKIN, Philip P. - SHEZAF, Jonathan Z. - MOLL, Joseph F. - CASTRO, Claire - KARNEY, William L. Tunneling by 16 Carbons: Planar Bond Shifting in [16]Annulene. In JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. ISSN 0002-7863, 2019, vol. 141, no. 13, pp. 5286-5293. Dostupné na: https://doi.org/10.1021/jacs.8b13131. GURURANGAN, K. - DEUSTUA, J.E. - SHEN, J. - PIECUCH, P. High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 7 2021, vol. 155, no. 17. Dostupné na: https://doi.org/10.1063/5.0064400. DEUSTUA, J.E. - SHEN, J. - PIECUCH, P. High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, MAR 28 2021, vol. 154, no. 12. Dostupné na: https://doi.org/10.1063/5.0045468. LESZCZYK, A. - MáTé, M. - LEGEZA, Ö - BOGUSLAWSKI, K. Assessing the Accuracy of Tailored Coupled Cluster Methods Corrected by Electronic Wave Functions of Polynomial Cost. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, JAN 11 2022, vol. 18, no. 1, p. 96-117. Dostupné na: https://doi.org/10.1021/acs.jctc.1c00284. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2000 Registrované v WOS Registrované v SCOPUS 
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