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Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods
Názov Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods Autor Kahn Kalju Spoluautori Kirtman Bernard Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Ten-no Seiichiro Zdroj.dok. Journal of Chemical Physics. Vol. 133, no. 7 (2010), p. 074106-1-074106-12 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy YACHMENEV, Andrey - YURCHENKO, Sergei N. - RIBEYRE, Tristan - THIEL, Walter. High-level ab initio potential energy surfaces and vibrational energies of H2CS. In JOURNAL OF CHEMICAL PHYSICS, 2011, vol. 135, no. 7. HAETTIG, Christof - KLOPPER, Wim - KOEHN, Andreas - TEW, David P. Explicitly Correlated Electrons in Molecules. In CHEMICAL REVIEWS. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 4. HOLLMAN, David S. - SCHAEFER, Henry F. In search of the next Holy Grail of polyoxide chemistry: Explicitly correlated ab initio full quartic force fields for HOOH, HOOOH, HOOOOH, and their isotopologues. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2012, vol. 136, no. 8, pp. HOLLMAN, David S. - WILKE, Jeremiah J. - SCHAEFER, Henry F. Explicitly correlated atomic orbital basis second order Moller-Plesset theory. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2013, vol. 138, no. 6, pp. POLYANSKY, Oleg L. - OVSYANNIKOV, Roman I. - KYUBERIS, Aleksandra A. - LODI, Lorenzo - TENNYSON, Jonathan - ZOBOV, Nikolai F. Calculation of Rotation-Vibration Energy Levels of the Water Molecule with Near-Experimental Accuracy Based on an ab Initio Potential Energy Surface. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2013, vol. 117, no. 39, pp. 9633. SIMON, Aude - IFTNER, Christophe - MASCETTI, Joelle - SPIEGELMAN, Fernand. Water Clusters in an Argon Matrix: Infrared Spectra from Molecular Dynamics Simulations with a Self-Consistent Charge Density Functional-Based Tight Binding/Force-Field Potential. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2015, vol. 119, no. 11, pp. 2449. SCHMITZ, Gunnar - CHRISTIANSEN, Ove. Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 8, pp. 3602-3613. MORGAN, W. James - MATTHEWS, Devin A. - RINGHOLM, Magnus - AGARWAL, Jay - GONG, Justin Z. - RUUD, Kenneth - ALLEN, Wesley D. - STANTON, John F. - SCHAEFER, Henry F. Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 3, pp. 1333-1350. BREIDUNG, Juergen - THIEL, Walter. Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. In JOURNAL OF PHYSICAL CHEMISTRY C. ISSN 1932-7447, 2019, vol. 123, no. 13, pp. 7940-7951. Dostupné na: https://doi.org/10.1021/acs.jpcc.8b07326. CHARMET, Andrea Pietropolli - BIZZOCCHI, Luca - GIULIANO, Barbara Michela - CASELLI, Paola - CRAIG, Norman C. - KRASNOSHCHEKOV, Sergey V. Disentangling the IR spectra of 2,3,3,3-tetrafluoropropene using an ab initio description of vibrational polyads by means of canonical Van Vleck perturbation theory. In JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER. ISSN 0022-4073, 2019, vol. 239, no., pp. Dostupné na: https://doi.org/10.1016/j.jqsrt.2019.106656. CHANG, X.H. - DOBROLYUBOV, E.O. - KRASNOSHCHEKOV, S.V. Fundamental studies of vibrational resonance phenomena by multivalued resummation of the divergent Rayleigh-Schrodinger perturbation theory series: deciphering polyad structures of three Hsub2/subSUP16/SUPO isotopologues. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, MAR 16 2022, vol. 24, no. 11, p. 6655-6675. Dostupné na: https://doi.org/10.1039/d1cp04279c. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2010 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1063/1.3464837 
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) 2010 2009 3.093 2.040 Q1
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