Stephan Irle

发表

Designed synthesis of double-stage two-dimensional covalent organic frameworks

Hong Xu, Fei Xu, Xiong Chen, 2015, Scientific Reports.

Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package

Yuko Okamoto, Stephan Irle, Shingo Ito, 2016, Comput. Phys. Commun..

Implementation of replica-exchange umbrella sampling in GAMESS

Yuko Okamoto, Stephan Irle, Shingo Ito, 2018, Comput. Phys. Commun..

Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn?

Stephan Irle, Steven M Abel, Marat R Talipov, 2020, Methods in molecular biology.

Glucose transformation to 5‐hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study

Arifin, Vudhichai Parasuk, Stephan Irle, 2016, J. Comput. Chem..

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Duncan Poole, John A. Gunnels, Arvind Ramanathan, 2020, J. Chem. Inf. Model..

Theoretical rationalization for reduced charge recombination in bulky carbazole‐based sensitizers in solar cells

Stephan Irle, Nawee Kungwan, Siriporn Jungsuttiwong, 2017, J. Comput. Chem..

Chiral‐selective etching effects on carbon nanotube growth at edge carbon atoms

Stephan Irle, Alister J. Page, Ryuto Kimura, 2018, J. Comput. Chem..

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide‐and‐conquer, density‐functional tight‐binding, and massively parallel computation

Masato Kobayashi, Hiromi Nakai, Yoshifumi Nishimura, 2016, J. Comput. Chem..

The helix‐inversion mechanism in double‐stranded helical oligomers bridged by rotary cyclic boronate esters

Ka Hung Lee, Taku Hayashi, Stephan Irle, 2019, J. Comput. Chem..

Quantum Chemistry: Propagation of Electronic Structure on a GPU

Stephan Irle, Keiji Morokuma, Jacek Jakowski, 2011 .

Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials

Bilel Hadri, Steven J. Stuart, Stephan Irle, 2012, XSEDE '12.

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids

Stephan Irle, Matthew A. Addicoat, Alister J. Page, 2013, J. Comput. Chem..

Automatized Parameterization of DFTB Using Particle Swarm Optimization.

Yoshifumi Nishimura, Stephan Irle, Chien-Pin Chou, 2016, Journal of chemical theory and computation.

Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes†

Stephan Irle, Keiji Morokuma, Marcus Elstner, 2004 .

Quantum chemical molecular dynamics study of "shrinking" of hot giant fullerenes.

Stephan Irle, Keiji Morokuma, K. Morokuma, 2007, Journal of nanoscience and nanotechnology.

Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics.

Stephan Irle, Keiji Morokuma, K. Morokuma, 2005, The Journal of chemical physics.

Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers

Stephan Irle, Keiji Morokuma, K. Morokuma, 2005 .

Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models

Stephan Irle, Hu-Jun Qian, Puja Goyal, 2014, The journal of physical chemistry. B.

Hot Giant Fullerenes Eject and Capture C2 Molecules: QM/MD Simulations with Constant Density

Stephan Irle, Keiji Morokuma, B. Saha, 2011 .

Theoretical Investigation of the Structures and Dynamics of Crystalline Molecular Gyroscopes

Stephan Irle, Hirohiko Kono, Wataru Setaka, 2012 .

Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods.

Stephan Irle, Keiji Morokuma, K. Morokuma, 2010, Accounts of chemical research.

Quantum Chemical Prediction of Pathways and Rate Constants for Reactions of CO and CO2 with Vacancy Defects on Graphite (0001) Surfaces

Stephan Irle, Djamaladdin G. Musaev, Ming-Chang Lin, 2009 .

Collision-induced fusion of two C60 fullerenes: Quantum chemical molecular dynamics simulations

Stephan Irle, Keiji Morokuma, Jacek Jakowski, 2010 .

Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations

Ying Wang, Stephan Irle, Keiji Morokuma, 2012 .

Light-melt adhesive based on dynamic carbon frameworks in a columnar liquid-crystal phase

Mitsuo Hara, Stephan Irle, Shohei Saito, 2016, Nature Communications.

Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method.

Stephan Irle, Yoshio Nishimoto, S. Irle, 2015, The journal of physical chemistry letters.

Time-dependent quantum dynamical simulations of C2 condensation under extreme conditions.

Stephan Irle, Keiji Morokuma, Jacek Jakowski, 2012, Physical chemistry chemical physics : PCCP.

Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: a combined temperature programmed desorption and theoretical study.

Stephan Irle, Keiji Morokuma, Eric Borguet, 2008, Langmuir : the ACS journal of surfaces and colloids.

Third-order density-functional tight-binding combined with the fragment molecular orbital method

Stephan Irle, Dmitri G. Fedorov, Yoshio Nishimoto, 2015 .

Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.

Stephan Irle, Keiji Morokuma, Henryk A Witek, 2004, The Journal of chemical physics.

High-rate charge-carrier transport in porphyrin covalent organic frameworks: switching from hole to electron to ambipolar conduction.

Stephan Irle, Donglin Jiang, Shu Seki, 2012, Angewandte Chemie.

Fullerenes: formation, stability, and reactivity

Stephan Irle, S. Irle, A. Rodríguez‐Fortea, 2011 .

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

Thomas Frauenheim, Stephan Irle, Keiji Morokuma, 2007, Journal of chemical theory and computation.

Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation.

Stephan Irle, Keiji Morokuma, Hu-Jun Qian, 2012, The journal of physical chemistry. A.

Theoretical study of cellobiose hydrolysis to glucose in ionic liquids

Stephan Irle, Daisuke Yokogawa, S. Irle, 2014 .

Dimerization-Initiated Preferential Formation of Coronene-Based Graphene Nanoribbons in Carbon Nanotubes

Yasumitsu Miyata, Yoko Iizumi, Toshiya Okazaki, 2012 .

Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation

Stephan Irle, Keiji Morokuma, Alister J. Page, 2009 .

Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics.

Stephan Irle, Keiji Morokuma, Jacek Jakowski, 2012, The journal of physical chemistry letters.

The C60 formation puzzle "solved": QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism.

Stephan Irle, Keiji Morokuma, K. Morokuma, 2006, The journal of physical chemistry. B.

From C2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics

Stephan Irle, Keiji Morokuma, Marcus Elstner, 2003 .

Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method.

Stephan Irle, Yoshio Nishimoto, Dmitri G Fedorov, 2014, Journal of chemical theory and computation.