Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials. - Jacek Jakowski; Bilel Hadri; Steven J. Stuart; Predrag Krstic; Stephan Irle; Dulma Nugawela; Sophya Garashchuk (XSEDE, 2012)

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids. - Matthew A. Addicoat; Syou Fukuoka; Alister J. Page; Stephan Irle (J. Comput. Chem., 2013)

Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package. - Shingo Ito; Stephan Irle; Yuko Okamoto (Comput. Phys. Commun., 2016)

Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study. - Arifin; Maneeporn Puripat; Daisuke Yokogawa; Vudhichai Parasuk; Stephan Irle (J. Comput. Chem., 2016)

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation. - Hiroaki Nishizawa; Yoshifumi Nishimura; Masato Kobayashi; Stephan Irle; Hiromi Nakai (J. Comput. Chem., 2016)

Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells. - Yaowarat Surakhot; Viktor Laszlo; Chirawat Chitpakdee; Vinich Promarak; Taweesak Sudyoadsuk; Nawee Kungwan; Tim Kowalczyk; Stephan Irle; Siriporn Jungsuttiwong (J. Comput. Chem., 2017)

Implementation of replica-exchange umbrella sampling in GAMESS. - Shingo Ito; Dmitri G. Fedorov; Yuko Okamoto; Stephan Irle (Comput. Phys. Commun., 2018)

The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters. - Taku Hayashi; Ka Hung Lee; Hiroki Iida; Eiji Yashima; Stephan Irle; Yuh Hijikata (J. Comput. Chem., 2019)

Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms. - Ryuto Kimura; Yuh Hijikata; Clothilde A. Eveleens; Alister J. Page; Stephan Irle (J. Comput. Chem., 2019)

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. - Atanu Acharya; Rupesh Agarwal; Matthew B. Baker; Jérôme Baudry; Debsindhu Bhowmik; Swen Böhm; Kendall G. Byler; Sam Yen-Chi Chen; Leighton Coates; Connor J. Cooper; Omar Demerdash; Isabella Daidone; et al. (J. Chem. Inf. Model., 2020)

Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models. - Andrew E. Blanchard; Pei Zhang; Debsindhu Bhowmik; Kshitij Mehta; John Gounley; Samuel Temple Reeve; Stephan Irle; Massimiliano Lupo Pasini (SMC, 2022)

Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals **. - Gang Seob Jung; Hunjoo Myung; Stephan Irle (Mach. Learn. Sci. Technol., 2023)

Adaptive language model training for molecular design. - Andrew E. Blanchard; Debsindhu Bhowmik; Zachary R. Fox; John Gounley; Jens Glaser; Belinda S. Akpa; Stephan Irle (J. Cheminformatics, 2023)

Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules. - Kshitij Mehta; Massimiliano Lupo Pasini; Stephan Irle; Pilsun Yoo; Frédéric Suter; Dmitry Ganyushin; Scott Klasky (IPDPS (Workshops), 2024)

Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms. - Debsindhu Bhowmik; Pei Zhang; Zachary R. Fox; Stephan Irle; John Gounley (Patterns, 2024)

Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs. - Tyler Walker; Quan Van Vuong; Stephan Irle; Jihong Ma (J. Comput. Chem., 2025)