Matera S - Search Results

1

Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs-von Mises distance.

Dortaj S, Matera S. Dortaj S, et al. Among authors: matera s. J Chem Phys. 2023 Sep 7;159(9):094110. doi: 10.1063/5.0160873. J Chem Phys. 2023. PMID: 37671958

2

Adlayer inhomogeneity without lateral interactions: rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo.

Matera S, Meskine H, Reuter K. Matera S, et al. J Chem Phys. 2011 Feb 14;134(6):064713. doi: 10.1063/1.3553258. J Chem Phys. 2011. PMID: 21322727

3

A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis.

Hoffmann MJ, Engelmann F, Matera S. Hoffmann MJ, et al. Among authors: matera s. J Chem Phys. 2017 Jan 28;146(4):044118. doi: 10.1063/1.4974261. J Chem Phys. 2017. PMID: 28147552

4

Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions.

Lorenzi JM, Stecher T, Reuter K, Matera S. Lorenzi JM, et al. Among authors: matera s. J Chem Phys. 2017 Oct 28;147(16):164106. doi: 10.1063/1.4997286. J Chem Phys. 2017. PMID: 29096493

5

Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach.

Döpking S, Plaisance CP, Strobusch D, Reuter K, Scheurer C, Matera S. Döpking S, et al. Among authors: matera s. J Chem Phys. 2018 Jan 21;148(3):034102. doi: 10.1063/1.5004770. J Chem Phys. 2018. PMID: 29352783

6

Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains.

Gelß P, Klein R, Matera S, Schmidt B. Gelß P, et al. Among authors: matera s. J Chem Phys. 2022 Jan 14;156(2):024109. doi: 10.1063/5.0074948. J Chem Phys. 2022. PMID: 35032989

7

A fuzzy classification framework to identify equivalent atoms in complex materials and molecules.

Lai KC, Matera S, Scheurer C, Reuter K. Lai KC, et al. Among authors: matera s. J Chem Phys. 2023 Jul 14;159(2):024129. doi: 10.1063/5.0160369. J Chem Phys. 2023. PMID: 37439470

8

Efficient Implicit Solvation Method for Full Potential DFT.

Sinstein M, Scheurer C, Matera S, Blum V, Reuter K, Oberhofer H. Sinstein M, et al. Among authors: matera s. J Chem Theory Comput. 2017 Nov 14;13(11):5582-5603. doi: 10.1021/acs.jctc.7b00297. Epub 2017 Oct 13. J Chem Theory Comput. 2017. PMID: 28910530

9

Kinetic Trapping of Charge-Transfer Molecules at Metal Interfaces.

Werkovits A, Hollweger SB, Niederreiter M, Risse T, Cartus JJ, Sterrer M, Matera S, Hofmann OT. Werkovits A, et al. Among authors: matera s. J Phys Chem C Nanomater Interfaces. 2024 Feb 7;128(7):3082-3089. doi: 10.1021/acs.jpcc.3c08262. eCollection 2024 Feb 22. J Phys Chem C Nanomater Interfaces. 2024. PMID: 38414835 Free PMC article.

10

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.

Ringe S, Oberhofer H, Hille C, Matera S, Reuter K. Ringe S, et al. Among authors: matera s. J Chem Theory Comput. 2016 Aug 9;12(8):4052-66. doi: 10.1021/acs.jctc.6b00435. Epub 2016 Jul 8. J Chem Theory Comput. 2016. PMID: 27323006

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