Stephan Irle

17 papers B 1Journal 14Unranked 2
YearRankTypeTitle / Venue / Authors
2025 J jnl
Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs.
J. Comput. Chem.
Tyler Walker, Quan Van Vuong, Stephan Irle, Jihong Ma
2024 J jnl
Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms.
Patterns
Debsindhu Bhowmik, Pei Zhang, Zachary R. Fox, Stephan Irle, John Gounley
2024 — conf
Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules.
IPDPS (Workshops)
Kshitij Mehta, Massimiliano Lupo Pasini, Stephan Irle, Pilsun Yoo, Frédéric Suter, Dmitry Ganyushin, Scott Klasky
2023 J jnl
Adaptive language model training for molecular design.
J. Cheminformatics
Andrew E. Blanchard, Debsindhu Bhowmik, Zachary R. Fox, John Gounley, Jens Glaser, Belinda S. Akpa, Stephan Irle
2023 J jnl
Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals
Mach. Learn. Sci. Technol.
Gang Seob Jung, Hunjoo Myung, Stephan Irle
2023 J jnl
Gene Expression Programming for Quantum Computing.
ACM Trans. Quantum Comput.
Gonzalo Alvarez, Ryan S. Bennink, Stephan Irle, Jacek Jakowski
2022 B conf
Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models.
SMC
Andrew E. Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini
2020 J jnl
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
J. Chem. Inf. Model.
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, John D. Eblen, Sally R. Ellingson, Stefano Forli, Jens Glaser, James C. Gumbart, John Gunnels, Oscar R. Hernandez, Stephan Irle, Daniel W. Kneller, Andrey Kovalevsky, Jeffrey M. Larkin, Travis J. Lawrence, Scott LeGrand, Shih-Hsien Liu, Julie C. Mitchell, Gilchan Park, Jerry M. Parks, Anna Pavlova, Loukas Petridis, Duncan Poole, Line Pouchard, Arvind Ramanathan, David M. Rogers, Diogo Santos-Martins, Aaron Scheinberg, Ada Sedova, Yue Shen, Jeremy C. Smith, Micholas Dean Smith, Carlos Soto, Aristides Tsaris, Mathialakan Thavappiragasam, Andreas F. Tillack, Josh Vincent Vermaas, Van Quan Vuong, Junqi Yin, Shinjae Yoo, Mai Zahran, Laura Zanetti Polzi
2019 J jnl
Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms.
J. Comput. Chem.
Ryuto Kimura, Yuh Hijikata, Clothilde A. Eveleens, Alister J. Page, Stephan Irle
2019 J jnl
The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters.
J. Comput. Chem.
Taku Hayashi, Ka Hung Lee, Hiroki Iida, Eiji Yashima, Stephan Irle, Yuh Hijikata
2018 J jnl
Implementation of replica-exchange umbrella sampling in GAMESS.
Comput. Phys. Commun.
Shingo Ito, Dmitri G. Fedorov, Yuko Okamoto, Stephan Irle
2017 J jnl
Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells.
J. Comput. Chem.
Yaowarat Surakhot, Viktor Laszlo, Chirawat Chitpakdee, Vinich Promarak, Taweesak Sudyoadsuk, Nawee Kungwan, Tim Kowalczyk, Stephan Irle, Siriporn Jungsuttiwong
2016 J jnl
Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study.
J. Comput. Chem.
Arifin, Maneeporn Puripat, Daisuke Yokogawa, Vudhichai Parasuk, Stephan Irle
2016 J jnl
Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package.
Comput. Phys. Commun.
Shingo Ito, Stephan Irle, Yuko Okamoto
2016 J jnl
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.
J. Comput. Chem.
Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle, Hiromi Nakai
2013 J jnl
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids.
J. Comput. Chem.
Matthew A. Addicoat, Syou Fukuoka, Alister J. Page, Stephan Irle
2012 — conf
Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials.
XSEDE
Jacek Jakowski, Bilel Hadri, Steven J. Stuart, Predrag Krstic, Stephan Irle, Dulma Nugawela, Sophya Garashchuk