Publications by authors named "Ralph Gebauer"

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Acid-Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger's Cat in Glutamine-Derived Crystals.
Muhammad Nawaz Qaisrani, Nandha Kumar, Christian Dreßler, Ralph Gebauer, Ali Hassanali

J Phys Chem Lett· August 2025

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Stabilization of Short- and Long-Range Magnetic Ordering through the Cooperative Effect of 1D [CuO] Chains and [CuOX] Quadrilateral in Quasi-1D Spin-1/2 Systems.
Ruixin Guo, Rutong Si, Zhaoyi Li, Weijie Lin, Bo Wen, Ralph Gebauer

Angew Chem Int Ed Engl· October 2024

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Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method.
Gonzalo Díaz Mirón, Carlos R Lien-Medrano, Debarshi Banerjee, Uriel N Morzan, Michael A Sentef, Ralph Gebauer

J Chem Theory Comput· May 2024

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The Role of Water Molecules on Polaron Behavior at Rutile (110) Surface: A Constrained Density Functional Theory Study.
Yun-Bo Li, Rutong Si, Bo Wen, Xiao-Lin Wei, Nicola Seriani, Ralph Gebauer

J Phys Chem Lett· February 2024

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How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH.
Hua-Jian Tan, Rutong Si, Xi-Bo Li, Zhen-Kun Tang, Xiao-Lin Wei, Ralph Gebauer

Phys Chem Chem Phys· February 2024

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Biaxial compressive strain enhances calcium binding and mobility on two-dimensional ScC: a density functional theory investigation.
Darwin B Putungan, Christian Loer T Llemit, Alexandra B Santos-Putungan, Roland V Sarmago, Ralph Gebauer

Phys Chem Chem Phys· January 2024

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The Oxygen Evolution Reaction at MoS Edge Sites: The Role of a Solvent Environment in DFT-Based Molecular Simulations.
Estefania German, Ralph Gebauer

Molecules· July 2023

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Short hydrogen bonds enhance nonaromatic protein-related fluorescence.
Amberley D Stephens, Muhammad Nawaz Qaisrani, Michael T Ruggiero, Gonzalo Díaz Mirón, Uriel N Morzan, Ralph Gebauer

Proc Natl Acad Sci U S A· May 2021

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Heterostructures of ε-FeO and α-FeO: insights from density functional theory.
Imran Ahamed, Nicola Seriani, Ralph Gebauer, Arti Kashyap

RSC Adv· July 2020

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DFT insights into electrocatalytic CO reduction to methanol on α-FeO(0001) surfaces.
Nandha Kumar, Nicola Seriani, Ralph Gebauer

Phys Chem Chem Phys· May 2020

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Structural and dynamical heterogeneities at glutamine-water interfaces.
Muhammad Nawaz Qaisrani, Luca Grisanti, Ralph Gebauer, Ali Hassanali

Phys Chem Chem Phys· August 2019

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Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study.
Kanchan Ulman, Emiliano Poli, Nicola Seriani, Simone Piccinin, Ralph Gebauer

J Chem Phys· January 2019

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Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces.
Lodvert Tchibota Poaty, Kanchan Ulman, Nicola Seriani, Bernard M'Passi-Mabiala, Ralph Gebauer

J Mol Model· September 2018

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Magnetoelectric ϵ-FeO: DFT study of a potential candidate for electrode material in photoelectrochemical cells.
Imran Ahamed, Kanchan Ulman, Nicola Seriani, Ralph Gebauer, Arti Kashyap

J Chem Phys· June 2018

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A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils.
Luca Grisanti, Dorothea Pinotsi, Ralph Gebauer, Gabriele S Kaminski Schierle, Ali A Hassanali

Phys Chem Chem Phys· February 2017

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Hydrogen divacancy diffusion: a new perspective on H migration in MgH materials for energy storage.
Estefania German, Ralph Gebauer

Phys Chem Chem Phys· January 2017

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A well-scaling natural orbital theory.
Ralph Gebauer, Morrel H Cohen, Roberto Car

Proc Natl Acad Sci U S A· November 2016

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Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine.
Subrahmanyam Sappati, Ali Hassanali, Ralph Gebauer, Prasenjit Ghosh

J Chem Phys· November 2016

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Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures.
Dorothea Pinotsi, Luca Grisanti, Pierre Mahou, Ralph Gebauer, Clemens F Kaminski

J Am Chem Soc· March 2016

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Passivation of surface states of α-Fe2O3(0001) surface by deposition of Ga2O3 overlayers: A density functional theory study.
Kanchan Ulman, Manh-Thuong Nguyen, Nicola Seriani, Ralph Gebauer

J Chem Phys· March 2016

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On the electronic, structural, and thermodynamic properties of Au supported on α-Fe2O3 surfaces and their interaction with CO.
Manh-Thuong Nguyen, Matteo Farnesi Camellone, Ralph Gebauer

J Chem Phys· July 2015

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Nitrogen electrochemically reduced to ammonia with hematite: density-functional insights.
Manh-Thuong Nguyen, Nicola Seriani, Ralph Gebauer

Phys Chem Chem Phys· June 2015

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Defective α-Fe2O3(0001): an ab initio study.
Manh-Thuong Nguyen, Nicola Seriani, Ralph Gebauer

Chemphyschem· October 2014

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Photo-driven oxidation of water on α-Fe2O3 surfaces: an ab initio study.
Manh-Thuong Nguyen, Nicola Seriani, Simone Piccinin, Ralph Gebauer

J Chem Phys· February 2014

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Water adsorption and dissociation on α-Fe2O3(0001): PBE+U calculations.
Manh-Thuong Nguyen, Nicola Seriani, Ralph Gebauer

J Chem Phys· May 2013

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