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Off-center gaussian functions, an alternative atomic orbital basic set for accurate noncovalent interaction calculations of large systems
Title Off-center gaussian functions, an alternative atomic orbital basic set for accurate noncovalent interaction calculations of large systems Author Melicherčík M. SAVVS - Výpočtové stredisko SAV Co-authors Pitoňák Michal SAVVS - Výpočtové stredisko SAV Kello V. SAVVS - Výpočtové stredisko SAV Hobza Pavel SAVVS - Výpočtové stredisko SAV Neogrády Pavel SAVVS - Výpočtové stredisko SAV Source document Journal of Chemical Theory and Computation. Vol. 9 (2013), p. 5296 Language slo - Slovak Document kind rozpis článkov z periodík (rbx) Citations 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. YAMADA, Haruka - MOCHIZUKI, Yuji - FUKUZAWA, Kaori - OKIYAMA, Yoshio - KOMEIJI, Yuto. Fragment molecular orbital (FMO) calculations on DNA by a scaled third-order Moller-Plesset perturbation (MP2.5) scheme. In COMPUTATIONAL AND THEORETICAL CHEMISTRY. ISSN 2210-271X, 2017, vol. 1101, no., pp. 46-54. FABIANO, E. - CONSTANTIN, L. A. - DELLA SALA, F. Wave Function and Density Functional Theory Studies of Dihydrogen Complexes. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2014, vol. 10, no. 8, pp. 3151-3162. LEHTOLA, Susi. Curing basis set overcompleteness with pivoted Cholesky decompositions. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2019, vol. 151, no. 24, pp. LEHTOLA, Susi. A review on non-relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, 2019, vol. 119, no. 19, pp. KODRYCKA, Monika - PATKOWSKI, Konrad. Platinum, gold, and silver standards of intermolecular interaction energy calculations. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2019, vol. 151, no. 7, pp. Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2013 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1021/ct400692b 
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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) 2013 2012 5.389 Q1 2.784 Q1
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