Smith AS - Search Results

1

Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations.

Vučemilović-Alagić N, Banhatti RD, Stepić R, Wick CR, Berger D, Gaimann MU, Baer A, Harting J, Smith DM, Smith AS. Vučemilović-Alagić N, et al. Among authors: smith as, smith dm. Data Brief. 2019 Nov 23;28:104794. doi: 10.1016/j.dib.2019.104794. eCollection 2020 Feb. Data Brief. 2019. PMID: 31871969 Free PMC article.

2

Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces.

Vučemilović-Alagić N, Banhatti RD, Stepić R, Wick CR, Berger D, Gaimann MU, Baer A, Harting J, Smith DM, Smith AS. Vučemilović-Alagić N, et al. Among authors: smith as, smith dm. J Colloid Interface Sci. 2019 Oct 1;553:350-363. doi: 10.1016/j.jcis.2019.06.017. Epub 2019 Jun 6. J Colloid Interface Sci. 2019. PMID: 31220709

3

Mechanism of the Water-Gas Shift Reaction Catalyzed by Efficient Ruthenium-Based Catalysts: A Computational and Experimental Study.

Stepić R, Wick CR, Strobel V, Berger D, Vučemilović-Alagić N, Haumann M, Wasserscheid P, Smith AS, Smith DM. Stepić R, et al. Among authors: smith as, smith dm. Angew Chem Int Ed Engl. 2019 Jan 14;58(3):741-745. doi: 10.1002/anie.201811627. Epub 2018 Dec 12. Angew Chem Int Ed Engl. 2019. PMID: 30467935

4

The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate-Lyase.

Hanževački M, Čondić-Jurkić K, Banhatti RD, Smith AS, Smith DM. Hanževački M, et al. Among authors: smith as, smith dm. Chemistry. 2019 Jul 2;25(37):8741-8753. doi: 10.1002/chem.201900663. Epub 2019 May 9. Chemistry. 2019. PMID: 30901109

5

An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks.

Livraghi M, Höllring K, Wick CR, Smith DM, Smith AS. Livraghi M, et al. Among authors: smith as, smith dm. J Chem Theory Comput. 2021 Oct 12;17(10):6449-6457. doi: 10.1021/acs.jctc.1c00423. Epub 2021 Sep 9. J Chem Theory Comput. 2021. PMID: 34499497 Free article.

6

Exploring Reactive Conformations of Coenzyme A during Binding and Unbinding to Pyruvate Formate-Lyase.

Hanževački M, Banhatti RD, Čondić-Jurkić K, Smith AS, Smith DM. Hanževački M, et al. Among authors: smith as, smith dm. J Phys Chem A. 2019 Oct 31;123(43):9345-9356. doi: 10.1021/acs.jpca.9b06913. Epub 2019 Oct 17. J Phys Chem A. 2019. PMID: 31580071

7

From Water Solutions to Ionic Liquids with Solid State Nanopores as a Perspective to Study Transport and Translocation Phenomena.

Marion S, Vučemilović-Alagić N, Špadina M, Radenović A, Smith AS. Marion S, et al. Among authors: smith as. Small. 2021 Jun;17(25):e2100777. doi: 10.1002/smll.202100777. Epub 2021 May 6. Small. 2021. PMID: 33955694

8

Improving the Performance of Supported Ionic Liquid Phase Catalysts for the Ultra-Low-Temperature Water Gas Shift Reaction Using Organic Salt Additives.

Wolf P, Wick CR, Mehler J, Blaumeiser D, Schötz S, Bauer T, Libuda J, Smith D, Smith AS, Haumann M. Wolf P, et al. Among authors: smith as, smith d. ACS Catal. 2022 May 6;12(9):5661-5672. doi: 10.1021/acscatal.1c05979. Epub 2022 Apr 27. ACS Catal. 2022. PMID: 35572184 Free PMC article.

9

Complementary Molecular Dynamics and X-ray Reflectivity Study of an Imidazolium-Based Ionic Liquid at a Neutral Sapphire Interface.

Brkljača Z, Klimczak M, Miličević Z, Weisser M, Taccardi N, Wasserscheid P, Smith DM, Magerl A, Smith AS. Brkljača Z, et al. Among authors: smith as, smith dm. J Phys Chem Lett. 2015 Feb 5;6(3):549-55. doi: 10.1021/jz5024493. Epub 2015 Jan 26. J Phys Chem Lett. 2015. PMID: 26261977

10

Calculating CD Spectra of Flexible Peptides: An Assessment of TD-DFT Functionals.

Brkljača Z, Mališ M, Smith DM, Smith AS. Brkljača Z, et al. Among authors: smith as, smith dm. J Chem Theory Comput. 2014 Aug 12;10(8):3270-9. doi: 10.1021/ct500071t. Epub 2014 Jun 20. J Chem Theory Comput. 2014. PMID: 26588296

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