Publications of the CRC 1242
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B2
2024
Critical Behavior of the Dimerized Si(001) Surface: Continuous Order-Disorder Phase Transition in the Two-Dimensional Ising Universality Class
Phys. Rev. B 109, 134104 (2024)
Isolating the Optical Response of a MoS2 Monolayer under Extreme Screening of a Metal Substrate
Phys. Rev. B 109, L161402 (2024)
First-Principles Calculations of MoSeTe/WSeTe Bilayers: Stability, Phonons, Electronic Band Offsets, and Rashba Splitting
Phys. Rev. B 109, 085425 (2024)
Accelerated Electron-Hole Separation at the Organic-Inorganic Anthracene/Janus MoSSe Interface
J. Phys. Chem. Lett. 15, 7878 (2024)
Femtosecond Spin-State Switching Dynamics of Fe(II) Complexes Condensed in Thin Films
ACS Nano 18, 34596 (2024)
2023
Dimer Coupling Energies of the Si(001) Surface
Phys. Rev. Lett. 130, 126203 (2023)
Interaction Between a Gold Substrate and Monolayer MoS2: An Azimuthal-Dependent Sum Frequency Generation Study
Phys. Rev. B 107, 155433 (2023)
Evaluating Strain and Doping of Janus MoSSe from Phonon Mode Shifts Supported by Ab-Initio DFT Calculations
Nanoscale 15, 10834 (2023)
2022
Relaxation of Photoexcited Hot Carriers Beyond Multitemperature Models: General Theory Description Verified by Experiments on Pb/Si(111)
Phys. Rev. Research 4, 033218 (2022)
Structural Defects in a Janus MoSSe Monolayer: A Density Functional Theory Study
Phys. Rev. B 106, 235414 (2022)
2021
All-Electron Real-Time and Imaginary-Time Time-Dependent Density Functional Theory within a Numeric Atom-Centered Basis Function Framework
J. Chem. Phys. 155, 154801 (2021)
A Fresh Look at the Structure of Aromatic Thiols on Au Surfaces from Theory and Experiment
J. Chem. Phys. 155, 044707 (2021)
Signatures of the Dichalcogenide-Gold Interaction in the Vibrational Spectra of MoS₂and MoSe₂on Au(111)
J. Phys. Chem. C 125, 26645 (2021)
2020
Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite: Nucleation, Orientation, and Charge Transfer
J. Phys. Chem. C 124, 2689 (2020)
2019
The Basics of Electronic Structure Theory for Periodic Systems
Frontiers in Chemistry 7, 106 (2019)
Phonon-Induced Electronic Relaxation in a Strongly Correlated System: the Sn/Si(111) (√3×√3) Adlayer Revisited
Phys. Rev. B 100, 125427 (2019)
Surface Structural Phase Transition Induced by the Formation of Metal–Organic Networks on the Si(111)-√7x√3-In Surface
Nanoscale 11, 21790 (2019)
Relaxation of Electrons in Quantum-Confined States in Pb/Si(111) Thin Films from Master Equation with First-Principles-Derived Rates
New J. Phys. 21, 123023 (2019)
2018
Surface Vibrations in the T4 and H3 Pb Phases on Si(111)
Phys. Rev. B 98, 195427 (2018)
2017
The Role of van der Waals Interactions in the Adsorption of Anthracene and Pentacene on the Ag(111) Surface
J. Chem. Phys. 146, 034702 (2017)
Indium Coverage of the Si(111)-√7 x √3–In Surface
Phys. Rev. B 96, 035412 (2017)
Coupling of Quantum Well States and Phonons in Thin Multilayer Pb Films on Si(111)
Phys. Rev. B 96, 115442 (2017)
Fri 24.1.2025 14:23