Publications by authors named "Stephan Irle"

Claim this Profile
D
Density functional theory-based surrogate kinetic models for heterogeneous reactions of hydrocarbon intermediates on silicon carbide.
Atal Bhowmik, Stephan Irle, Murat Barisik

Nanoscale· November 2025

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
[
[Cataract surgery in sub-Saharan Africa-Possibilities and limits].
Stephan Irle, Hanne Irle, Rohil Paes, Piet Noë

Ophthalmologie· April 2025

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
E
Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs.
Tyler Walker, Van-Quan Vuong, Stephan Irle, Jihong Ma

J Comput Chem· February 2025

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
V
Variations in proton transfer pathways and energetics on pristine and defect-rich quartz surfaces in water: Insights into the bimodal acidities of quartz.
Ke Yuan, Nikhil Rampal, Stephan Irle, Louise J Criscenti, Sang Soo Lee

J Colloid Interface Sci· July 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
E
Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms.
Debsindhu Bhowmik, Pei Zhang, Zachary Fox, Stephan Irle, John Gounley

Patterns (N Y)· April 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
M
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method.
Van-Quan Vuong, Bálint Aradi, Anders M N Niklasson, Qiang Cui, Stephan Irle

J Chem Theory Comput· November 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
D
Deep learning workflow for the inverse design of molecules with specific optoelectronic properties.
Pilsun Yoo, Debsindhu Bhowmik, Kshitij Mehta, Pei Zhang, Frank Liu, Stephan Irle

Sci Rep· November 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
Q
Quantum biological insights into CRISPR-Cas9 sgRNA efficiency from explainable-AI driven feature engineering.
Jaclyn M Noshay, Tyler Walker, William G Alexander, Dawn M Klingeman, Jonathon Romero, Stephan Irle

Nucleic Acids Res· October 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
T
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support.
Van-Quan Vuong, Ka Hung Lee, Aditya A Savara, Victor Fung, Stephan Irle

J Chem Theory Comput· September 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
T
Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules.
Massimiliano Lupo Pasini, Kshitij Mehta, Pilsun Yoo, Stephan Irle

Sci Data· August 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
A
Adaptive language model training for molecular design.
Andrew E Blanchard, Debsindhu Bhowmik, Zachary Fox, John Gounley, Jens Glaser, Stephan Irle

J Cheminform· June 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
E
Effect of surface functional groups on MXene conductivity.
Rabi Khanal, Stephan Irle

J Chem Phys· May 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
A
Accelerating the density-functional tight-binding method using graphical processing units.
Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Bálint Aradi, Jacek Jakowski, Stephan Irle

J Chem Phys· February 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
I
Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in TiC MXenes.
Karthik Ganeshan, Rabi Khanal, Murali Gopal Muraleedharan, Matti Hellström, Paul R C Kent, Stephan Irle

J Chem Theory Comput· November 2022

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
S
Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro.
Mikhail A Hameedi, Erica T Prates, Michael R Garvin, Irimpan I Mathews, B Kirtley Amos, Stephan Irle

Nat Commun· September 2022

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
Q
Quantum chemical investigation of the effect of alkali metal ions on the dynamic structure of water in aqueous solutions.
Rabi Khanal, Stephan Irle

RSC Adv· September 2022

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
A
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology.
Claudia L Gómez-Flores, Denis Maag, Mayukh Kansari, Van-Quan Vuong, Stephan Irle

J Chem Theory Comput· February 2022

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
S
Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro.
Mikhail Ali Hameedi, Erica T Prates, Michael R Garvin, Irimpan Mathews, B Kirtley Amos, Stephan Irle

bioRxiv· November 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
I
Investigating the Accuracy of Water Models through the Van Hove Correlation Function.
Ray A Matsumoto, Matthew W Thompson, Van Quan Vuong, Weiwei Zhang, Yuya Shinohara, Stephan Irle

J Chem Theory Comput· October 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
D
Design of tough adhesive from commodity thermoplastics through dynamic crosslinking.
Md Anisur Rahman, Christopher Bowland, Sirui Ge, Shree Ram Acharya, Sungjin Kim, Stephan Irle

Sci Adv· October 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
E
Encapsulation of Aromatic Guests in the Bisporphyrin Cavity of a Double-Stranded Spiroborate Helicate: Thermodynamic and Kinetic Studies and the Encapsulation Mechanism.
Naoki Ousaka, Shinya Yamamoto, Hiroki Iida, Takuya Iwata, Shingo Ito, Stephan Irle

J Org Chem· August 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
D
Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia.
Aulia Sukma Hutama, Lala Adetia Marlina, Chien-Pin Chou, Stephan Irle, Thomas S Hofer

ACS Omega· August 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
M
Methane Adsorption on Heteroatom-Modified of Porous Carbon Surfaces.
Rylan Rowsey, Erin E Taylor, Stephan Irle, Nicholas P Stadie, Robert K Szilagyi

J Phys Chem A· July 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
H
Hydroxide Anion Transport in Covalent Organic Frameworks.
Shanshan Tao, Hong Xu, Qing Xu, Yuh Hijikata, Qiuhong Jiang, Stephan Irle

J Am Chem Soc· June 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
D
Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters.
Van Quan Vuong, Jenica Marie L Madridejos, Bálint Aradi, Bobby G Sumpter, Gregory F Metha, Stephan Irle

Chem Sci· November 2020

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis