Boese AD - Search Results

1

Accurate adsorption energies for small molecules on oxide surfaces: CH4 /MgO(001) and C2 H6 /MgO(001).

Boese AD, Sauer J. Boese AD, et al. J Comput Chem. 2016 Oct 5;37(26):2374-85. doi: 10.1002/jcc.24462. Epub 2016 Aug 2. J Comput Chem. 2016. PMID: 27481441

2

Benchmarking Swaths of Intermolecular Interaction Components with Symmetry-Adapted Perturbation Theory.

Masumian E, Boese AD. Masumian E, et al. Among authors: boese ad. J Chem Theory Comput. 2024 Jan 9;20(1):30-48. doi: 10.1021/acs.jctc.3c00801. Epub 2023 Dec 20. J Chem Theory Comput. 2024. PMID: 38117939 Free PMC article.

3

Tunable Self-Referenced Molecular Thermometers via Manipulation of Dual Emission in Platinum(II) Pyridinedipyrrolide Complexes.

Russegger A, Fischer SM, Debruyne AC, Wiltsche H, Boese AD, Dmitriev RI, Borisov SM. Russegger A, et al. Among authors: boese ad. ACS Appl Mater Interfaces. 2024 Mar 6;16(9):11930-11943. doi: 10.1021/acsami.3c19226. Epub 2024 Feb 23. ACS Appl Mater Interfaces. 2024. PMID: 38390631 Free PMC article.

4

Directing and Understanding the Translation of a Single Molecule Dipole.

Simpson GJ, García-López V, Boese AD, Tour JM, Grill L. Simpson GJ, et al. Among authors: boese ad. J Phys Chem Lett. 2023 Mar 16;14(10):2487-2492. doi: 10.1021/acs.jpclett.2c03472. Epub 2023 Mar 3. J Phys Chem Lett. 2023. PMID: 36867737 Free PMC article.

5

Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties.

Hoja J, List A, Boese AD. Hoja J, et al. Among authors: boese ad. J Chem Theory Comput. 2024 Jan 9;20(1):357-367. doi: 10.1021/acs.jctc.3c01082. Epub 2023 Dec 18. J Chem Theory Comput. 2024. PMID: 38109226 Free PMC article.

6

Accurate adsorption energies of small molecules on oxide surfaces: CO-MgO(001).

Boese AD, Sauer J. Boese AD, et al. Phys Chem Chem Phys. 2013 Oct 21;15(39):16481-93. doi: 10.1039/c3cp52321g. Epub 2013 Aug 15. Phys Chem Chem Phys. 2013. PMID: 23949344

7

The vibrational spectrum of FeO2(+) isomers--theoretical benchmark and experiment.

Maier TM, Boese AD, Sauer J, Wende T, Fagiani M, Asmis KR. Maier TM, et al. Among authors: boese ad. J Chem Phys. 2014 May 28;140(20):204315. doi: 10.1063/1.4878667. J Chem Phys. 2014. PMID: 24880288

8

Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride.

Boese AD, Jansen G, Torheyden M, Höfener S, Klopper W. Boese AD, et al. Phys Chem Chem Phys. 2011 Jan 21;13(3):1230-8. doi: 10.1039/c0cp01493a. Epub 2010 Nov 19. Phys Chem Chem Phys. 2011. PMID: 21103475

9

Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets.

Boese AD, Forbert H, Masia M, Tekin A, Marx D, Jansen G. Boese AD, et al. Phys Chem Chem Phys. 2011 Aug 28;13(32):14550-64. doi: 10.1039/c1cp20991d. Epub 2011 Jun 20. Phys Chem Chem Phys. 2011. PMID: 21687854

10

Unusual hydrogen bonding behavior in binary complexes of coinage metal anions with water.

Schneider H, Boese AD, Weber JM. Schneider H, et al. Among authors: boese ad. J Chem Phys. 2005 Aug 22;123(8):084307. doi: 10.1063/1.2006092. J Chem Phys. 2005. PMID: 16164291

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