Ralph Gebauer

Publication Activity (10 Years)

Years Active: 2023-2024
Publications (10 Years): 9

Top Topics

Density Functional Theory

Walled Carbon Nanotubes

Molecular Dynamics

Top Venues

Physical chemistry chemical physics : PCCP

The journal of physical chemistry letters

Journal of chemical theory and computation

Molecules (Basel, Switzerland)

This page only lists publications with an associated author ORCID identifier.

Publications

Yun-Bo Li, Rutong Si, Bo Wen, Xiao-Lin Wei, Nicola Seriani, Wen Jin Yin, Ralph Gebauer
The Role of Water Molecules on Polaron Behavior at Rutile (110) Surface: A Constrained Density Functional Theory Study. The journal of physical chemistry letters 15 (4) (2024)
Hua-Jian Tan, Rutong Si, Xi-Bo Li, Zhen-Kun Tang, Xiao-Lin Wei, Nicola Seriani, Wen Jin Yin, Ralph Gebauer
How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH 3 . Physical chemistry chemical physics : PCCP 26 (9) (2024)
Gonzalo Díaz Mirón, Carlos R Lien-Medrano, Debarshi Banerjee, Uriel N Morzan, Michael A Sentef, Ralph Gebauer, Ali A Hassanali
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method. Journal of chemical theory and computation 20 (9) (2024)
Gonzalo Díaz Mirón, Carlos R Lien-Medrano, Debarshi Banerjee, Uriel N Morzan, Michael A Sentef, Ralph Gebauer, Ali A Hassanali
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method. Journal of chemical theory and computation (2024)
Hua-Jian Tan, Rutong Si, Xi-Bo Li, Zhen-Kun Tang, Xiao-Lin Wei, Nicola Seriani, Wen Jin Yin, Ralph Gebauer
How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH 3 . Physical chemistry chemical physics : PCCP (2024)
Darwin Barayang Putungan, Christian Loer T Llemit, Alexandra B Santos-Putungan, Roland V Sarmago, Ralph Gebauer
Biaxial compressive strain enhances calcium binding and mobility on two-dimensional Sc 2 C: a density functional theory investigation. Physical chemistry chemical physics : PCCP 26 (5) (2024)
Darwin Barayang Putungan, Christian Loer T Llemit, Alexandra B Santos-Putungan, Roland V Sarmago, Ralph Gebauer
Biaxial compressive strain enhances calcium binding and mobility on two-dimensional Sc 2 C: a density functional theory investigation. Physical chemistry chemical physics : PCCP (2024)
Yun-Bo Li, Rutong Si, Bo Wen, Xiao-Lin Wei, Nicola Seriani, Wen Jin Yin, Ralph Gebauer
The Role of Water Molecules on Polaron Behavior at Rutile (110) Surface: A Constrained Density Functional Theory Study. The journal of physical chemistry letters (2024)
Estefanía Germán, Ralph Gebauer
The Oxygen Evolution Reaction at MoS 2 Edge Sites: The Role of a Solvent Environment in DFT-Based Molecular Simulations. Molecules (Basel, Switzerland) 28 (13) (2023)