Department Publications

2024

Journal Article

i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

Y. Litman, V. Kapil, Y. M. Y. Feldman, D. Tisi, T. Begušić, K. Fidanyan, G. Fraux, J. Higer, M. Kellner, T. E. Li, E. S. Pós, E. Stocco, G. Trenins, B. Hirshberg, M. Rossi, M. Ceriotti

The Journal of Chemical Physics 161 (6), 062504 (2024)

MPG.PuRe

DOI

publisher-version

Journal Article

Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface

M. Jacobs, K. Fidanyan, M. Rossi, C. Cocchi

Electronic Structure 6 (2), 025006 (2024)

MPG.PuRe

DOI

publisher-version

2023

Journal Article

Ab initio study of water dissociation on a charged Pd(111) surface

K. Fidanyan, G. Liu, M. Rossi

The Journal of Chemical Physics 158 (9), 094707 (2023)

MPG.PuRe

DOI

publisher-version

supplementary-material

2021

Journal Article

Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)

K. Fidanyan, I. Hamada, M. Rossi

Advanced Theory and Simulations 4 (4), 2000241 (2021)

MPG.PuRe

DOI

supplementary-material

publisher-version

2023

Thesis - PhD

Theoretical investigations of nuclear quantum effects in weakly bonded metal-molecular interfaces

K. Fidanyan

Humboldt-Universität zu Berlin, 2023

MPG.PuRe

DOI

publisher-version

2021

Other

Overcoming barriers in nuclear dynamics with first principles electronic structure methods

M. Rossi, A. Akkoush, K. Fidanyan, M. Krynski, A. Lewis, Y. Litman, D. Maksimov, E. S. Pós, N. Raimbault, H. Wang

High Performance Computing and Data Science in the Max Planck Society (2021)

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Publications of K. Fidanyan

Journal Article (4)

Thesis - PhD (1)

Other (1)