Watkins MB - Search Results

1

Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods.

Hehn AS, Sertcan B, Belleflamme F, Chulkov SK, Watkins MB, Hutter J. Hehn AS, et al. Among authors: watkins mb. J Chem Theory Comput. 2022 Jul 12;18(7):4186-4202. doi: 10.1021/acs.jctc.2c00144. Epub 2022 Jun 27. J Chem Theory Comput. 2022. PMID: 35759470 Free PMC article.

2

First principles calculations of optical properties for oxygen vacancies in binary metal oxides.

Strand J, Chulkov SK, Watkins MB, Shluger AL. Strand J, et al. Among authors: watkins mb. J Chem Phys. 2019 Jan 28;150(4):044702. doi: 10.1063/1.5078682. J Chem Phys. 2019. PMID: 30709253 Free article.

3

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, Khaliullin RZ, Schütt O, Schiffmann F, Golze D, Wilhelm J, Chulkov S, Bani-Hashemian MH, Weber V, Borštnik U, Taillefumier M, Jakobovits AS, Lazzaro A, Pabst H, Müller T, Schade R, Guidon M, Andermatt S, Holmberg N, Schenter GK, Hehn A, Bussy A, Belleflamme F, Tabacchi G, Glöß A, Lass M, Bethune I, Mundy CJ, Plessl C, Watkins M, VandeVondele J, Krack M, Hutter J. Kühne TD, et al. J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045. J Chem Phys. 2020. PMID: 33687235

4

The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study.

Poli E, Elliott JD, Chulkov SK, Watkins MB, Teobaldi G. Poli E, et al. Among authors: watkins mb. Front Chem. 2019 Apr 10;7:210. doi: 10.3389/fchem.2019.00210. eCollection 2019. Front Chem. 2019. PMID: 31024896 Free PMC article.

5

First-Principles Modeling of Polaron Formation in TiO₂ Polymorphs.

Elmaslmane AR, Watkins MB, McKenna KP. Elmaslmane AR, et al. Among authors: watkins mb. J Chem Theory Comput. 2018 Jul 10;14(7):3740-3751. doi: 10.1021/acs.jctc.8b00199. Epub 2018 Jun 21. J Chem Theory Comput. 2018. PMID: 29874462 Free article.

6

Free Energy Approaches for Modeling Atomic Force Microscopy in Liquids.

Reischl B, Watkins M, Foster AS. Reischl B, et al. J Chem Theory Comput. 2013 Jan 8;9(1):600-8. doi: 10.1021/ct3008342. Epub 2012 Dec 18. J Chem Theory Comput. 2013. PMID: 26589058

7

Relation between image charge and potential alignment corrections for charged defects in periodic boundary conditions.

Durrant TR, Murphy ST, Watkins MB, Shluger AL. Durrant TR, et al. Among authors: watkins mb. J Chem Phys. 2018 Jul 14;149(2):024103. doi: 10.1063/1.5029818. J Chem Phys. 2018. PMID: 30007385 Free article.

8

Effects of atomic scale roughness at metal/insulator interfaces on metal work function.

Ling S, Watkins MB, Shluger AL. Ling S, et al. Among authors: watkins mb. Phys Chem Chem Phys. 2013 Dec 7;15(45):19615-24. doi: 10.1039/c3cp53590h. Epub 2013 Oct 16. Phys Chem Chem Phys. 2013. PMID: 24131905

9

Efficient parametrization of complex molecule-surface force fields.

Gao DZ, Federici Canova F, Watkins MB, Shluger AL. Gao DZ, et al. Among authors: watkins mb. J Comput Chem. 2015 Jun 15;36(16):1187-95. doi: 10.1002/jcc.23904. Epub 2015 Apr 16. J Comput Chem. 2015. PMID: 25891018 Free article.

10

Role of water in atomic resolution AFM in solutions.

Watkins M, Berkowitz ML, Shluger AL. Watkins M, et al. Phys Chem Chem Phys. 2011 Jul 21;13(27):12584-94. doi: 10.1039/c1cp21021a. Epub 2011 Jun 13. Phys Chem Chem Phys. 2011. PMID: 21666916

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