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1. 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, art. no. 070901, pp. [1-18]. 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, art. no. e25968, 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, art. no. 241102, pp. 1-6. |
| Katal.org. | BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici |
| Báza dát | xpca - PUBLIKAČNÁ ČINNOSŤ |
| Odkazy | PERIODIKÁ-Súborný záznam periodika |