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Stephan Irle (S Irle)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2023
Publications (10 Years): 40

Top Venues

Journal of chemical theory and computation

Nature communications

The journal of physical chemistry. A

The Journal of chemical physics

Oak Ridge National Laboratory

University of Vienna (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Oak Ridge National Laboratory May 22o 2017

United States

Senior R&D Staff :: Computational Sciences and Engineering Division

Education History

University of Vienna Oct 1o 1993 - Apr 30o 1997

Austria

PHD :: Institute for Theoretical and Radiation Chemistry

Publications

Rabi Khanal, Stephan Irle
Effect of surface functional groups on MXene conductivity. The Journal of chemical physics 158 (19) (2023)
Van Quan Vuong, Caterina Cevallos, Ben Hourahine, Bálint Aradi, Jacek Jakowski, Stephan Irle, Cristopher Camacho
Accelerating the density-functional tight-binding method using graphical processing units. The Journal of chemical physics 158 (8) (2023)
Van Quan Vuong, Bálint Aradi, Anders M N Niklasson, Qiang Cui, Stephan Irle
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method. Journal of chemical theory and computation (2023)
Massimiliano Lupo Pasini, Kshitij Mehta, Pilsun Yoo, Stephan Irle
Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules. Scientific data 10 (1) (2023)
Van Quan Vuong, Ka Hung Lee, Aditya A Savara, Victor Fung, Stephan Irle
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support. Journal of chemical theory and computation (2023)
Rabi Khanal, Stephan Irle
Quantum chemical investigation of the effect of alkali metal ions on the dynamic structure of water in aqueous solutions. RSC advances 12 (39) (2022)
Mikhail A Hameedi, Erica T Prates, Michael R Garvin, Irimpan I Mathews, B Kirtley Amos, Omar Demerdash, Mark Bechthold, Mamta Iyer, Simin Rahighi, Daniel W Kneller, Andrey Y Kovalevsky, Stephan Irle, Van Quan Vuong, Julie C Mitchell, Audrey Labbe, Stephanie Galanie, Soichi Wakatsuki, Daniel A Jacobson
Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro. Nature communications 13 (1) (2022)
Karthik Ganeshan, Rabi Khanal, Murali Gopal Muraleedharan, Matti Hellström, Paul R C Kent, Stephan Irle, Adri C T van Duin
Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti 3 C 2 MXenes. Journal of chemical theory and computation 18 (11) (2022)
Claudia L Gómez-Flores, Denis Maag, Mayukh Kansari, Van Quan Vuong, Stephan Irle, Frauke Gräter, Tomáš Kubař, Marcus Elstner
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology. Journal of chemical theory and computation 18 (2) (2022)
Aulia Sukma Hutama, Chien-Pin Chou, Yoshifumi Nishimura, Henryk A Witek, Stephan Irle
Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials. The journal of physical chemistry. A 125 (10) (2021)
Aulia Sukma Hutama, Lala Adetia Marlina, Chien-Pin Chou, Stephan Irle, Thomas S Hofer
Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia. ACS omega 6 (31) (2021)
Naoki Ousaka, Shinya Yamamoto, Hiroki Iida, Takuya Iwata, Shingo Ito, Rafael Souza, Yuh Hijikata, Stephan Irle, Eiji Yashima
Encapsulation of Aromatic Guests in the Bisporphyrin Cavity of a Double-Stranded Spiroborate Helicate: Thermodynamic and Kinetic Studies and the Encapsulation Mechanism. The Journal of organic chemistry 86 (15) (2021)
Yiling Yu, Gang Seob Jung, Chenze Liu, Yu-Chuan Lin, Christopher M Rouleau, Mina Yoon, Gyula Eres, Gerd Duscher, Kai Xiao, Stephan Irle, Alexander A Puretzky, David B Geohegan
Strain-Induced Growth of Twisted Bilayers during the Coalescence of Monolayer MoS2 Crystals. ACS nano 15 (3) (2021)
Shanshan Tao, Hong Xu, Qing Xu, Yuh Hijikata, Qiuhong Jiang, Stephan Irle, Donglin Jiang
Hydroxide Anion Transport in Covalent Organic Frameworks. Journal of the American Chemical Society 143 (24) (2021)
Rylan Rowsey, Erin E Taylor, Stephan Irle, Nicholas P Stadie, Robert K Szilagyi
Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces. The journal of physical chemistry. A 125 (28) (2021)
Alexander Brady, Kun Liang, Van Quan Vuong, Robert L Sacci, Kaitlyn Prenger, Matthew W Thompson, Ray A Matsumoto, Peter Cummings, Stephan Irle, Hsiu-Wen Wang, Michael Naguib
Pre-Sodiated Ti3C2Tx MXene Structure and Behavior as Electrode for Sodium-Ion Capacitors. ACS nano 15 (2) (2021)
Md Anisur Rahman, Christopher C Bowland, Sirui Ge, Shree Ram Acharya, Sungjin Kim, Valentino R Cooper, Xi Chelsea Chen, Stephan Irle, Alexei P Sokolov, Aditya A Savara, Tomonori Saito
Design of tough adhesive from commodity thermoplastics through dynamic crosslinking. Science advances 7 (42) (2021)
Ray A Matsumoto, Matthew W Thompson, Van Quan Vuong, Weiwei Zhang, Yuya Shinohara, Adri C T van Duin, Paul R C Kent, Stephan Irle, Takeshi Egami, Peter T Cummings
Investigating the Accuracy of Water Models through the Van Hove Correlation Function. Journal of chemical theory and computation 17 (10) (2021)
Enquan Jin, Keyu Geng, Ka Hung Lee, Weiming Jiang, Juan Li, Qiuhong Jiang, Stephan Irle, Donglin Jiang
Topology-Templated Synthesis of Crystalline Porous Covalent Organic Frameworks. Angewandte Chemie (International ed. in English) 59 (29) (2020)
Van Quan Vuong, Jenica Marie L Madridejos, Bálint Aradi, Bobby G Sumpter, Gregory F Metha, Stephan Irle
Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters. Chemical science 11 (48) (2020)
James Kammert, Jisue Moon, Yongqiang Cheng, Luke Daemen, Stephan Irle, Victor Fung, Jue Liu, Katharine L Page, Xiaohan Ma, Vincent Phaneuf, Jianhua Joshua Tong, Anibal J Ramirez-Cuesta, Zili Wu
Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru/C12A7 Electride Catalyst. Journal of the American Chemical Society 142 (16) (2020)
Atanu Acharya, Rupesh Agarwal, M B Baker, Jerome Y Baudry, Debsindhu Bhowmik, S Boehm, K G Byler, S Y Chen, Leighton Coates, Connor J Cooper, O Demerdash, Isabella Daidone, J D Eblen, S Ellingson, Stefano Forli, J Glaser, James C Gumbart, J Gunnels, O Hernandez, Stephan Irle, D W Kneller, Andrey Y Kovalevsky, J Larkin, T J Lawrence, S LeGrand, Shih-Hsien Liu, J C Mitchell, G Park, Jerry M Parks, A Pavlova, Loukas Petridis, D Poole, L Pouchard, A Ramanathan, David M Rogers, D Santos-Martins, A Scheinberg, Ada Sedova, Y Shen, Micholas D Smith, Micholas Dean Smith, C Soto, A Tsaris, M Thavappiragasam, A F Tillack, Josh Vincent Vermaas, V Q Vuong, J Yin, S Yoo, M Zahran, Laura Zanetti-Polzi
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. Journal of chemical information and modeling 60 (12) (2020)
Daisuke Uraguchi, Keiko Kuwata, Yuh Hijikata, Rie Yamaguchi, Hanae Imaizumi, Sathiyanarayanan Am, Christin Rakers, Narumi Mori, Kohki Akiyama, Stephan Irle, Peter McCourt, Toshinori Kinoshita, Takashi Ooi, Yuichiro Tsuchiya
A femtomolar-range suicide germination stimulant for the parasitic plant Striga hermonthica. Science (New York, N.Y.) 362 (6420) (2019)
Neethu Anand, Kai Welke, Stephan Irle, Vennapusa Sivaranjana Reddy
Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S2 state involvement via multi-mode effect. The Journal of chemical physics 151 (21) (2019)
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. Journal of computational chemistry 40 (23) (2019)
Van Quan Vuong, Yoshio Nishimoto, Dmitri G Fedorov, Bobby G Sumpter, Thomas A Niehaus, Stephan Irle
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding. Journal of chemical theory and computation 15 (5) (2019)
Predrag S Krstic, Longtao Han, Stephan Irle, Hiromi Nakai
Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume. Chemical science 9 (15) (2018)
Hsiu-Wen Wang, Lukas Vlcek, Joerg C Neuefeind, Katharine L Page, Stephan Irle, J Michael Simonson, Andrew G Stack
Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation. The journal of physical chemistry. B 122 (30) (2018)
Zhongping Li, Ning Huang, Ka Hung Lee, Yu Feng, Shanshan Tao, Qiuhong Jiang, Yuki Nagao, Stephan Irle, Donglin Jiang
Light-Emitting Covalent Organic Frameworks: Fluorescence Improving via Pinpoint Surgery and Selective Switch-On Sensing of Anions. Journal of the American Chemical Society 140 (39) (2018)
Rathawat Daengngern, Cristopher Camacho, Nawee Kungwan, Stephan Irle
Theoretical Prediction and Analysis of the UV/Visible Absorption and Emission Spectra of Chiral Carbon Nanorings. The journal of physical chemistry. A 122 (37) (2018)
Naoya Suzuki, Kayo Suda, Daisuke Yokogawa, Hirotaka Kitoh-Nishioka, Stephan Irle, Akihiro Ando, Luis M G Abegão, Kenji Kamada, Aiko Fukazawa, Shigehiro Yamaguchi
Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold. Chemical science 9 (10) (2018)
Jian Wang, Yuan-Yuan Zhao, Po-Heng Lee, Stephan Irle
Er3+ Photoluminescence in Er2@C82 and Er2C2@C82 Metallofullerenes Elucidated by Density Functional Theory. Inorganic chemistry 56 (11) (2017)
Van Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, Julian J Kranz, Thilo Mast, Thomas A Niehaus, Stephan Irle, Marcus Elstner
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules. Journal of chemical theory and computation 14 (1) (2017)
null Arifin, Daisuke Yokogawa, Udo Schnupf, Stephan Irle
Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences. The journal of physical chemistry. B 122 (1) (2017)
Yuki Hirakawa, Hidefumi Shinohara, Kai Welke, Stephan Irle, Yoshikatsu Matsubayashi, Keiko U Torii, Naoyuki Uchida
Cryptic bioactivity capacitated by synthetic hybrid plant peptides. Nature communications 8 (2017)
Vennapusa Sivaranjana Reddy, Stephan Irle
Indirect Intersystem Crossing (S1 → T3/T2 → T1) Promoted by the Jahn-Teller Effect in Cycloparaphenylenes. Journal of chemical theory and computation 13 (10) (2017)
Yoshio Nishimoto, Hiroki Kondo, Kazuya Yamaguchi, Daisuke Yokogawa, Junichiro Yamaguchi, Kenichiro Itami, Stephan Irle
Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction. The Journal of organic chemistry 82 (9) (2017)
Shohei Saito, Shunpei Nobusue, Eri Tsuzaka, Chunxue Yuan, Chigusa Mori, Mitsuo Hara, Takahiro Seki, Cristopher Camacho, Stephan Irle, Shigehiro Yamaguchi
Light-melt adhesive based on dynamic carbon frameworks in a columnar liquid-crystal phase. Nature communications 7 (2016)
Ryo Nozawa, Hiroko Tanaka, Won-Young Cha, Yongseok Hong, Ichiro Hisaki, Soji Shimizu, Ji-Young Shin, Tim Kowalczyk, Stephan Irle, Dongho Kim, Hiroshi Shinokubo
Stacked antiaromatic porphyrins. Nature communications 7 (2016)
Aleksandr S Fedorov, A A Kuzubov, A S Kholtobina, E A Kovaleva, J Knaup, Stephan Irle
Theoretical Investigation of Molecular and Electronic Structures of Buckminsterfullerene-Silicon Quantum Dot Systems. The journal of physical chemistry. A 120 (49) (2016)

Stephan Irle.css-eqlu8i{font-size:small;padding-left:4px;} (S Irle)

Publication Activity (10 Years)

Top Topics

Top Venues

Stephan Irle (S Irle)