Search results
- 1.0555181 - ÚACH 2023 RIV DE eng J - Journal Article
Škoch, Karel - Daniliuc, C. G. - Mueller, M. - Grimme, S. - Kehr, G. - Erker, G.
Stereochemical Behavior of Pairs of P-stereogenic Phosphanyl Groups at the Dimethylxanthene Backbone.
Chemistry - A European Journal. Roč. 28, č. 20 (2022), č. článku e202200248. ISSN 0947-6539. E-ISSN 1521-3765
Institutional support: RVO:61388980
Keywords : boron * inversion * methylene phosphonium * phosphorus * stereogenic phosphorus
OECD category: Inorganic and nuclear chemistry
Impact factor: 4.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/chem.202200248
Permanent Link: http://hdl.handle.net/11104/0329707 - 2.0455892 - BFÚ 2016 RIV US eng J - Journal Article
Kruse, H. - Mládek, Arnošt - Gkionis, Konstantinos - Hansen, A. - Grimme, S. - Šponer, Jiří
Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit.
Journal of Chemical Theory and Computation. Roč. 11, č. 10 (2015), s. 4972-4991. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GBP305/12/G034
Institutional support: RVO:68081707
Keywords : MOLECULAR-DYNAMICS SIMULATIONS * DENSITY-FUNCTIONAL THEORY * SUGAR-PHOSPHATE BACKBONE
Subject RIV: BO - Biophysics
Impact factor: 5.301, year: 2015
Permanent Link: http://hdl.handle.net/11104/0256498 - 3.0422438 - BFÚ 2014 RIV US eng J - Journal Article
Šponer, Jiří (ed.) - Mládek, Arnošt - Špačková, Naďa - Cang, X. - Cheatham III, Thomas E. - Grimme, S.
Relative Stability of Different DNA Guanine Quadruplex Stem Topologies Derived Using Large-Scale Quantum-Chemical Computations.
Journal of the American Chemical Society. Roč. 135, č. 26 (2013), s. 9785-9796. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT(CZ) ED1.1.00/02.0068; GA ČR(CZ) GAP208/11/1822
Institutional research plan: CEZ:AV0Z50040702
Institutional support: RVO:68081707
Keywords : DENSITY-FUNCTIONAL THEORY * MOLECULAR-DYNAMICS SIMULATIONS * SUGAR-PHOSPHATE BACKBONE
Subject RIV: BO - Biophysics
Impact factor: 11.444, year: 2013
Permanent Link: http://hdl.handle.net/11104/0228558 - 4.0327912 - ÚOCHB 2010 RIV DE eng J - Journal Article
Pitoňák, Michal - Neogrady, P. - Černý, Jiří - Grimme, S. - Hobza, Pavel
Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data.
ChemPhysChem. Roč. 10, č. 1 (2009), s. 282-289. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : Scaled MP3 * CCSD(T) Benchmark Data * Extended Data Set
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.453, year: 2009
Permanent Link: http://hdl.handle.net/11104/0174349 - 5.0316489 - ÚOCHB 2009 RIV US eng J - Journal Article
Pluháčková, Kristýna - Grimme, S. - Hobza, Pavel
On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative.
[Důležitost elektronových korelačních efektů pro intramolekovou patrovou geometrii derivátu dithiofenu.]
Journal of Physical Chemistry A. Roč. 112, č. 48 (2008), s. 12469-12474. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550510
Institutional research plan: CEZ:AV0Z40550506
Keywords : electron correlation effects * intramolecular stacking * thiophene derivative
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.871, year: 2008
Permanent Link: http://hdl.handle.net/11104/0004914