Search results
- 1.0531939 - ÚOCHB 2021 RIV DE eng J - Journal Article
Dračínský, Martin - Vícha, Jan - Bártová, Kateřina - Hodgkinson, P.
Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids.
ChemPhysChem. Roč. 21, č. 18 (2020), s. 2075-2083. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA ČR(CZ) GA20-01472S
Institutional support: RVO:61388963
Keywords : amino acids * density functional calculations * molecular dynamics * NMR spectroscopy * solid state
OECD category: Physical chemistry
Impact factor: 3.102, year: 2020
Method of publishing: Limited access
https://doi.org/10.1002/cphc.202000629
Permanent Link: http://hdl.handle.net/11104/0310570 - 2.0499337 - ÚOCHB 2019 RIV GB eng J - Journal Article
Pohl, Radek - Socha, Ondřej - Slavíček, P. - Šála, Michal - Hodgkinson, P. - Dračínský, Martin
Proton transfer in guanine-cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations.
Faraday Discussions. Roč. 212, Dec 1 (2018), s. 331-344. ISSN 1359-6640. E-ISSN 1364-5498
R&D Projects: GA ČR(CZ) GA18-11851S
Institutional support: RVO:61388963
Keywords : nucleic acids * proton tunneling * NMR spectroscopy
OECD category: Physical chemistry
Impact factor: 3.712, year: 2018
https://pubs.rsc.org/en/content/articlehtml/2018/fd/c8fd00070k
Permanent Link: http://hdl.handle.net/11104/0291550 - 3.0476090 - ÚOCHB 2018 RIV US eng J - Journal Article
Socha, Ondřej - Hodgkinson, P. - Widdifield, C. M. - Yates, J. R. - Dračínský, Martin
Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings.
Journal of Physical Chemistry A. Roč. 121, č. 21 (2017), s. 4103-4113. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA15-11223S
Institutional support: RVO:61388963
Keywords : NMR spectroscopy * DFT calculations * quadrupolar coupling
OECD category: Physical chemistry
Impact factor: 2.836, year: 2017
Permanent Link: http://hdl.handle.net/11104/0272639 - 4.0459058 - ÚOCHB 2017 RIV US eng J - Journal Article
Dračínský, Martin - Bouř, Petr - Hodgkinson, P.
Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations.
Journal of Chemical Theory and Computation. Roč. 12, č. 3 (2016), s. 968-973. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA15-11223S; GA ČR GA15-09072S; GA ČR(CZ) GA16-05935S
Institutional support: RVO:61388963
Keywords : short hydrogen bonds * density functional theory * spin coupling constants
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.245, year: 2016
Permanent Link: http://hdl.handle.net/11104/0259315 - 5.0448360 - ÚOCHB 2016 RIV GB eng J - Journal Article
Dračínský, Martin - Čechová, Lucie - Hodgkinson, P. - Procházková, Eliška - Janeba, Zlatko
Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics.
Chemical Communications. Roč. 51, č. 73 (2015), s. 13986-13989. ISSN 1359-7345. E-ISSN 1364-548X
R&D Projects: GA ČR GA15-11223S
Institutional support: RVO:61388963
Keywords : polysubstituted 5-nitrosopyrimidines * chemical shifts * NMR spectroscopy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.567, year: 2015
http://pubs.rsc.org/en/content/articlepdf/2015/cc/c5cc05199a
Permanent Link: http://hdl.handle.net/11104/0250095 - 6.0443272 - ÚOCHB 2016 RIV GB eng J - Journal Article
Dračínský, Martin - Hodgkinson, P.
Solid-state NMR studies of nucleic acid components.
RSC Advances. Roč. 5, č. 16 (2015), s. 12300-12310. E-ISSN 2046-2069
R&D Projects: GA ČR GA13-24880S
Institutional support: RVO:61388963
Keywords : NMR spectroscopy * nucleic acids * solid-state NMR
Subject RIV: CB - Analytical Chemistry, Separation
Impact factor: 3.289, year: 2015
http://pubs.rsc.org/en/content/articlepdf/2015/ra/c4ra14404j
Permanent Link: http://hdl.handle.net/11104/0246058 - 7.0430610 - ÚOCHB 2015 RIV GB eng J - Journal Article
Dračínský, Martin - Šála, Michal - Hodgkinson, P.
Dynamics of water molecules and sodium ions in solid hydrates of nucleotides.
CrystEngComm. Roč. 16, č. 29 (2014), s. 6756-6764. ISSN 1466-8033
R&D Projects: GA ČR GA13-24880S
Grant - others:Seventh Framework Programme of the European Union(XE) FP7-299242 People
Program: FP7
Institutional support: RVO:61388963
Keywords : molecular dynamics simulations * NMR spectroscopy * DFT calculations
Subject RIV: CC - Organic Chemistry
Impact factor: 4.034, year: 2014
Permanent Link: http://hdl.handle.net/11104/0235573 - 8.0427663 - ÚOCHB 2015 RIV DE eng J - Journal Article
Dračínský, Martin - Hodgkinson, P.
Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics.
Chemistry - A European Journal. Roč. 20, č. 8 (2014), s. 2201-2207. ISSN 0947-6539. E-ISSN 1521-3765
Grant - others:Seventh Framework Programme of the European Union(XE) FP7-299242 People
Program: FP7
Institutional support: RVO:61388963
Keywords : density functional calculations * isotope effects * NMR spectroscopy * nuclear delocalisation * path integral molecular dynamics
Subject RIV: CC - Organic Chemistry
Impact factor: 5.731, year: 2014
Permanent Link: http://hdl.handle.net/11104/0233188 - 9.0398904 - ÚOCHB 2014 RIV GB eng J - Journal Article
Dračínský, Martin - Hodgkinson, P.
A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters.
CrystEngComm. Roč. 15, č. 43 (2013), s. 8705-8712. ISSN 1466-8033
Grant - others:Seventh Framework Programme of the European Union(XE) FP7-299242 People
Program: FP7
Institutional support: RVO:61388963
Keywords : molecular dynamics * DFT calculations * NMR spectroscopy
Subject RIV: CC - Organic Chemistry
Impact factor: 3.858, year: 2013
Permanent Link: http://hdl.handle.net/11104/0226392