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Stephan Irle
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2020 – today
- 2024
- [j12]Debsindhu Bhowmik
, Pei Zhang, Zachary R. Fox, Stephan Irle, John Gounley
:
Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms. Patterns 5(4): 100947 (2024) - [c3]Kshitij Mehta, Massimiliano Lupo Pasini, Stephan Irle, Pilsun Yoo, Frédéric Suter, Dmitry Ganyushin, Scott Klasky:
Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules. IPDPS (Workshops) 2024: 1047-1056 - 2023
- [j11]Andrew E. Blanchard, Debsindhu Bhowmik, Zachary R. Fox, John Gounley
, Jens Glaser, Belinda S. Akpa
, Stephan Irle:
Adaptive language model training for molecular design. J. Cheminformatics 15(1): 59 (2023) - [j10]Gang Seob Jung
, Hunjoo Myung, Stephan Irle
:
Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals **. Mach. Learn. Sci. Technol. 4(3): 35001 (2023) - 2022
- [c2]Andrew E. Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley
, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini:
Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models. SMC 2022: 3-19 - 2020
- [j9]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
:
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. J. Chem. Inf. Model. 60(12): 5832-5852 (2020)
2010 – 2019
- 2019
- [j8]Ryuto Kimura, Yuh Hijikata
, Clothilde A. Eveleens, Alister J. Page
, Stephan Irle
:
Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms. J. Comput. Chem. 40(2): 375-380 (2019) - [j7]Taku Hayashi, Ka Hung Lee
, Hiroki Iida
, Eiji Yashima
, Stephan Irle
, Yuh Hijikata
:
The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters. J. Comput. Chem. 40(23): 2036-2042 (2019) - 2018
- [j6]Shingo Ito, Dmitri G. Fedorov, Yuko Okamoto, Stephan Irle:
Implementation of replica-exchange umbrella sampling in GAMESS. Comput. Phys. Commun. 228: 152-162 (2018) - 2017
- [j5]Yaowarat Surakhot, Viktor Laszlo, Chirawat Chitpakdee, Vinich Promarak
, Taweesak Sudyoadsuk
, Nawee Kungwan
, Tim Kowalczyk, Stephan Irle, Siriporn Jungsuttiwong
:
Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells. J. Comput. Chem. 38(12): 901-909 (2017) - 2016
- [j4]Shingo Ito, Stephan Irle, Yuko Okamoto
:
Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package. Comput. Phys. Commun. 204: 1-10 (2016) - [j3]Arifin, Maneeporn Puripat, Daisuke Yokogawa, Vudhichai Parasuk
, Stephan Irle:
Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study. J. Comput. Chem. 37(3): 327-335 (2016) - [j2]Hiroaki Nishizawa, Yoshifumi Nishimura
, Masato Kobayashi
, Stephan Irle, Hiromi Nakai
:
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. 37(21): 1983-1992 (2016) - 2013
- [j1]Matthew A. Addicoat
, Syou Fukuoka, Alister J. Page
, Stephan Irle
:
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids. J. Comput. Chem. 34(30): 2591-2600 (2013) - 2012
- [c1]Jacek Jakowski
, Bilel Hadri, Steven J. Stuart, Predrag Krstic, Stephan Irle, Dulma Nugawela, Sophya Garashchuk
:
Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials. XSEDE 2012: 36:1-36:7
Coauthor Index
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last updated on 2024-08-08 20:17 CEST by the dblp team
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