143 related articles for article (PubMed ID: 30056713)
1. Car-Parrinello and Path Integral Molecular Dynamics Study of the Proton Transfer in the Intramolecular Hydrogen Bonds in the Ketohydrazone-Azoenol System.
Durlak P; Latajka Z
J Phys Chem B; 2018 Aug; 122(32):7862-7873. PubMed ID: 30056713
[TBL] [Abstract][Full Text] [Related]
2. Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car-parrinello and path integral molecular dynamics.
Durlak P; Latajka Z
J Comput Chem; 2019 Feb; 40(4):671-687. PubMed ID: 30549082
[TBL] [Abstract][Full Text] [Related]
3. Car-Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone.
Durlak P; Latajka Z
Phys Chem Chem Phys; 2014 Nov; 16(42):23026-37. PubMed ID: 25242169
[TBL] [Abstract][Full Text] [Related]
4. The nature of solid-state N-H triplebondO/O-H triplebond N tautomeric competition in resonant systems. Intramolecular proton transfer in low-barrier hydrogen bonds formed by the triplebond O=C-C=N-NH triple bond --> <-- triplebond HO-C=C-N=N triplebond Ketohydrazone-Azoenol system. A variable-temperature X-ray crystallographic and DFT computational study.
Gilli P; Bertolasi V; Pretto L; Lycka A; Gilli G
J Am Chem Soc; 2002 Nov; 124(45):13554-67. PubMed ID: 12418911
[TBL] [Abstract][Full Text] [Related]
5. Investigations of the very short hydrogen bond in the crystal of nitromalonamide via Car-Parrinello and path integral molecular dynamics.
Durlak P; Mierzwicki K; Latajka Z
J Phys Chem B; 2013 May; 117(18):5430-40. PubMed ID: 23577601
[TBL] [Abstract][Full Text] [Related]
6. Ab Initio Molecular Dynamics Study of the Very Short O-H···O Hydrogen Bonds in the Condensed Phases.
Durlak P; Latajka Z
J Chem Theory Comput; 2013 Jan; 9(1):65-72. PubMed ID: 26589010
[TBL] [Abstract][Full Text] [Related]
7. Unraveling the Nature of Hydrogen Bonds of "Proton Sponges" Based on Car-Parrinello and Metadynamics Approaches.
Kizior B; Michalczyk M; Panek JJ; Zierkiewicz W; Jezierska A
Int J Mol Sci; 2023 Jan; 24(2):. PubMed ID: 36675059
[TBL] [Abstract][Full Text] [Related]
8. Proton Transfer Dynamics in Crystalline Maleic Acid from Molecular Dynamics Calculations.
Dopieralski PD; Latajka Z; Olovsson I
J Chem Theory Comput; 2010 May; 6(5):1455-61. PubMed ID: 26615682
[TBL] [Abstract][Full Text] [Related]
9. Revealing Intra- and Intermolecular Interactions Determining Physico-Chemical Features of Selected Quinolone Carboxylic Acid Derivatives.
Wojtkowiak K; Jezierska A; Panek JJ
Molecules; 2022 Apr; 27(7):. PubMed ID: 35408698
[TBL] [Abstract][Full Text] [Related]
10. Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase.
Durlak P; Berski S; Latajka Z
J Mol Model; 2011 Nov; 17(11):2995-3004. PubMed ID: 21360182
[TBL] [Abstract][Full Text] [Related]
11. Investigations of an O-H...S hydrogen bond via Car-Parrinello and path integral molecular dynamics.
Jezierska A; Panek JJ
J Comput Chem; 2009 Jun; 30(8):1241-50. PubMed ID: 18988272
[TBL] [Abstract][Full Text] [Related]
12. Non-Covalent Forces in Naphthazarin-Cooperativity or Competition in the Light of Theoretical Approaches.
Jezierska A; Błaziak K; Klahm S; Lüchow A; Panek JJ
Int J Mol Sci; 2021 Jul; 22(15):. PubMed ID: 34360798
[TBL] [Abstract][Full Text] [Related]
13. Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study.
Stare J; Panek J; Eckert J; Grdadolnik J; Mavri J; Hadzi D
J Phys Chem A; 2008 Feb; 112(7):1576-86. PubMed ID: 18225869
[TBL] [Abstract][Full Text] [Related]
14. Exploring the Dynamical Nature of Intermolecular Hydrogen Bonds in Benzamide, Quinoline and Benzoic Acid Derivatives.
Wojtkowiak K; Jezierska A
Molecules; 2022 Dec; 27(24):. PubMed ID: 36557978
[TBL] [Abstract][Full Text] [Related]
15. Naphthazarin Derivatives in the Light of Intra- and Intermolecular Forces.
Kułacz K; Pocheć M; Jezierska A; Panek JJ
Molecules; 2021 Sep; 26(18):. PubMed ID: 34577113
[TBL] [Abstract][Full Text] [Related]
16. Proton-transfer dynamics in the (HCO3-)2 dimer of KHCO3 from Car-Parrinello and path-integrals molecular dynamics calculations.
Dopieralski PD; Latajka Z; Olovsson I
Acta Crystallogr B; 2010 Apr; 66(Pt 2):222-8. PubMed ID: 20305356
[TBL] [Abstract][Full Text] [Related]
17. "Zwitterionic Proton Sponge" Hydrogen Bonding Investigations on the Basis of Car-Parrinello Molecular Dynamics.
Jezierska A; Panek JJ
J Chem Inf Model; 2015 Jun; 55(6):1148-57. PubMed ID: 25965324
[TBL] [Abstract][Full Text] [Related]
18. N-oxide Derivatives: Car-Parrinello Molecular Dynamics and Electron Localization Function Study on Intramolecular Hydrogen Bonds.
Panek JJ; Jezierska A
J Phys Chem A; 2018 Aug; 122(32):6605-6614. PubMed ID: 30039968
[TBL] [Abstract][Full Text] [Related]
19. On the Intramolecular Hydrogen Bond in Solution: Car-Parrinello and Path Integral Molecular Dynamics Perspective.
Dopieralski P; Perrin CL; Latajka Z
J Chem Theory Comput; 2011 Nov; 7(11):3505-13. PubMed ID: 26598249
[TBL] [Abstract][Full Text] [Related]
20. Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds--a gas-phase vs. solid-state Car-Parrinello study.
Panek JJ; Jezierska A
J Mol Model; 2015 Jan; 21(1):15. PubMed ID: 25617206
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
