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Off-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculations of large systems
Názov Off-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculations of large systems Aut.údaje Miroslav Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (35%) UMBFP05 - Katedra informatiky
Spoluautori Pitoňák Michal (20%)
Kellö Vladimír (20%)
Hobza Pavel (5%)
Neogrády Pavel (20%)
Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 9, no. 12 (2013), pp. 5296-5304. - Washington : The American Chemical Society, 2013 Kľúč.slová funkcie bázy algoritmy - algorithms nekovalentné interakcie generovanie gridov basis set functions algorithms noncovalent interactions Jazyk dok. angličtina Krajina Spojené štáty Systematika 004 Kategória publikačnej činnosti ADC Číslo archívnej kópie 27401 Kategória ohlasu 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.
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, pp. 46-54.
PATKOWSKI, Konrad. Benchmark databases of intermolecular interaction energies : design, construction, and significance. In Annual reports in computational chemistry. ISSN 1574-1400, 2017, vol. 13, pp. 3-91.
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.
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. 1-31.
LEHTOLA, Susi. Curing basis set overcompleteness with pivoted Cholesky decompositions. In Journal of chemical physics. ISSN 0021-9606, 2019, vol. 151, no. 24.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
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Počet záznamov: 1