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Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes
Názov Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes Autor Demovičová Lucia 1984- SAVCHEM - Chemický ústav SAV Spoluautori Hobza Pavel Řezáč Jan Zdroj.dok. Physical Chemistry Chemical Physics. Vol. 16, (2014), p. 19115-19121 Jazyk dok. eng - angličtina Druh dok. rozpis článkov z periodík (rbx) Ohlasy Barone, V (Barone, Vincenzo); Cacelli, I (Cacelli, Ivo); Ferretti, A (Ferretti, Alessandro); Prampolini, G (Prampolini, Giacomo); Villani, G (Villani, Giovanni), In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 10 Issue: 11 Pages: 4883-4895 LI, Sicheng - SMITH, Daniel G. A. - PATKOWSKI, Konrad. An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2015, vol. 17, no. 25, pp. 16560-16574. PARKER, Trent M. - SHERRILL, C. David. Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 9, pp. 4197-4204. DUBECKY, Matus - MITAS, Lubos - JURECKA, Petr. Noncovalent Interactions by Quantum Monte Carlo. In CHEMICAL REVIEWS. ISSN 0009-2665, 2016, vol. 116, no. 9, pp. 5188-5215. RICHARD, Ryan M. - MARSHALL, Michael S. - DOLGOUNITCHEVA, O. - ORTIZ, J. V. - BREDAS, Jean-Luc - MAROM, Noa - SHERRILL, C. David. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2016, vol. 12, no. 2, pp. 595-604. HOU, Dan - ZHANG, Xiao-Long - ZHAI, Yu - LI, Hui. The Role of High Excitations in Constructing Sub-spectroscopic Accuracy Intermolecular Potential of He-HCN: Critically Examined by the High-Resolution Spectra with Resonance States. In CHINESE JOURNAL OF CHEMICAL PHYSICS. ISSN 1674-0068, 2017, vol. 30, no. 6, pp. 776-788. IZGORODINA, Ekaterina I. - SEEGER, Zoe L. - SCARBOROUGH, David L. A. - TAN, Samuel Y. S. Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids. In CHEMICAL REVIEWS. ISSN 0009-2665, 2017, vol. 117, no. 10, pp. 6696-6754. PATKOWSKI, Konrad. Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance. In ANNUAL REPORTS IN COMPUTATIONAL CHEMISTRY, VOL 13. ISSN 1574-1400, 2017, vol. 13, no., pp. 3-91. SIRIANNI, Dominic A. - ALENAIZAN, Asem - CHENEY, Daniel L. - SHERRILL, C. David. Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 6, pp. 3004-3013. QUINTAS-SANCHEZ, E. - DAWES, R. Spectroscopy and Scattering Studies Using Interpolated Ab Initio Potentials. In ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72. ISSN 0066-426X, 2021, vol. 72, p. 399-421. Dostupné na: https://doi.org/10.1146/annurev-physchem-090519-051837. KARTON, A. - MARTIN, J.M.L. Prototypical pi-pi dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, MAR 28 2021, vol. 154, no. 12. Dostupné na: https://doi.org/10.1063/5.0043046. JANKOWSKI, P. - GRABOWSKA, E. - SZALEWICZ, K. On the role of coupled-clusters' full triple and perturbative quadruple excitations on rovibrational spectra of van der Waals complexes. In MOLECULAR PHYSICS. ISSN 0026-8976, NOV 17 2021, vol. 119, no. 21-22, SI. Dostupné na: https://doi.org/10.1080/00268976.2021.1955989. SPARROW, Z.M. - ERNST, B.G. - JOO, P.T. - LAO, K.U. - DISTASIO, R.A. NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 14 2021, vol. 155, no. 18. Dostupné na: https://doi.org/10.1063/5.0068862. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2014 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1039/c4cp02617a 
článok
rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2014 2013 4.198 Q1 1.715 Q1
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