Zobrazeno 1 - 10 of 156 pro vyhledávání: '"Mihály Kállay"'
1
Akademický článek
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
Autor: Yasmine S. Al-Hamdani, Péter R. Nagy, Andrea Zen, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg, Alexandre Tkatchenko
Publikováno v: Nature Communications, Vol 12, Iss 1, Pp 1-12 (2021)
Quantum-mechanical methods of benchmark quality are widely used for describing molecular interactions. The present work shows that interaction energies by CCSD(T) and DMC are not in consistent agreement for a set of polarizable supramolecules calling
Externí odkaz: https://doaj.org/article/d9ffa8e0ab9a4d9ea6084644a57e1b15
Zobrazit plný text záznamu
2
Akademický článek
An uracil-linked hydroxyflavone probe for the recognition of ATP
Autor: Márton Bojtár, Péter Zoltán Janzsó-Berend, Dávid Mester, Dóra Hessz, Mihály Kállay, Miklós Kubinyi, István Bitter
Publikováno v: Beilstein Journal of Organic Chemistry, Vol 14, Iss 1, Pp 747-755 (2018)
Background: Nucleotides are essential molecules in living systems due to their paramount importance in various physiological processes. In the past years, numerous attempts were made to selectively recognize and detect these analytes, especially ATP
Externí odkaz: https://doaj.org/article/3d4ae0b62b7540db8e4eb9385a96da27
Zobrazit plný text záznamu
3
Akademický článek
Binding Modes of a Phenylpyridinium Styryl Fluorescent Dye with Cucurbiturils
Autor: Adrien Paudics, Dóra Hessz, Márton Bojtár, Benjámin Gyarmati, András Szilágyi, Mihály Kállay, István Bitter, Miklós Kubinyi
Publikováno v: Molecules, Vol 25, Iss 21, p 5111 (2020)
In order to explore how cucurbituril hosts accommodate an N-phenyl-pyridinium derivative guest, the complexation of the solvatochromic dye, 4-(4-(dimethylamino)styryl)-1-phenylpyridinium iodide (PhSt) with α,α′,δ,δ′-tetramethyl-cucurbit[6]uri
Externí odkaz: https://doaj.org/article/2bc80bcce1d94d919539fd3b6bd7dcfa
Zobrazit plný text záznamu
4
Akademický článek
The π-Electron Delocalization in 2-Oxazolines Revisited: Quantification and Comparison with Its Analogue in Esters
Autor: Martin Fimberger, Klaus P. Luef, Claudia Payerl, Roland C. Fischer, Franz Stelzer, Mihály Kállay, Frank Wiesbrock
Publikováno v: Materials, Vol 8, Iss 8, Pp 5385-5397 (2015)
The single crystal X-ray analysis of the ester-functionalized 2-oxazoline, methyl 3-(4,5-dihydrooxazol-2-yl)propanoate, revealed Π-electron delocalization along the N–C–O segment in the 2-oxazoline pentacycle to significant extent, which is comp
Externí odkaz: https://doaj.org/article/ba5757adabf94f1a87615f80aa31bf32
Zobrazit plný text záznamu
7
Performance of Multilevel Methods for Excited States
Autor: Bence Hégely, Ádám B. Szirmai, Dávid Mester, Attila Tajti, Péter G. Szalay, Mihály Kállay
Publikováno v: The Journal of Physical Chemistry A. 126:6548-6557
The performance of multilevel quantum chemical approaches, which utilize an atom-based system partitioning scheme to model various electronic excited states, is studied. The considered techniques include the mechanical-embedding (ME) of "our own N-la
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46380571d25e7ea2f159f9e811eab1c4
https://doi.org/10.1021/acs.jpca.2c05013
Zobrazit plný text záznamu
8
Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach
Autor: Mihály Kállay, Réka A. Horváth, László Gyevi-Nagy, Péter R. Nagy
Publikováno v: Journal of chemical theory and computation.
Several approximations are introduced and tested to reduce the computational expenses of the explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method for both closed and open-shell species. First, the well-
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b242c7bdeb53a7c5451e8c70e797c3e
https://pubmed.ncbi.nlm.nih.gov/36576419
Zobrazit plný text záznamu
10
Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation
Autor: Péter R. Nagy, László Gyevi-Nagy, Balázs D. Lőrincz, Mihály Kállay
Publikováno v: Molecular Physics.
Our recently developed conventional, explicitly correlated, and local natural orbital (LNO) based coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] methods are utilised to closely approach the basis set limit of inter
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3de55974c9b6c785e077a2b0956f15d0
https://doi.org/10.1080/00268976.2022.2109526
Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání

Omezení vyhledávání
Plný text Recenzováno Digitální knihovna AV ČR
Zdroje