Wibe A. de Jong
Orcid: 0000-0002-7114-8315
According to our database1,
Wibe A. de Jong
authored at least 42 papers
between 2000 and 2024.
Collaborative distances:
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Bibliography
2024
2023
Efficient Inverse Design Optimization through Multi-fidelity Simulations, Machine Learning, and Search Space Reduction Strategies.
CoRR, 2023
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon.
CoRR, 2023
Proceedings of the IEEE International Conference on Quantum Computing and Engineering, 2023
Proceedings of the IEEE International Conference on Quantum Computing and Engineering, 2023
Algebraic Compression of Free Fermionic Quantum Circuits: Particle Creation, Arbitrary Lattices and Controlled Evolution.
Proceedings of the IEEE International Conference on Quantum Computing and Engineering, 2023
2022
SIAM J. Matrix Anal. Appl., 2022
ACM J. Emerg. Technol. Comput. Syst., 2022
Proceedings of the IEEE International Conference on Quantum Computing and Engineering, 2022
Proceedings of the Tenth International Conference on Learning Representations, 2022
Proceedings of the ASPLOS '22: 27th ACM International Conference on Architectural Support for Programming Languages and Operating Systems, Lausanne, Switzerland, 28 February 2022, 2022
2021
IET Quantum Commun., December, 2021
Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.
Parallel Comput., 2021
Proceedings of the 18th IEEE International Conference on Software Architecture Companion, 2021
2020
On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters.
CoRR, 2020
Proceedings of the IEEE International Conference on Quantum Computing and Engineering, 2020
2019
Comput. Sci. Eng., 2019
2018
2017
J. Cheminformatics, 2017
Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor.
Proceedings of the High Performance Computing, 2017
Towards Highly scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor.
Proceedings of the 2017 IEEE International Parallel and Distributed Processing Symposium, 2017
Towards a better understanding of on and off target effects of the lymphocyte-specific kinase LCK for the development of novel and safer pharmaceuticals.
Proceedings of the International Conference on Computational Science, 2017
2016
Bridging experiment and theory: a template for unifying NMR data and electronic structure calculations.
J. Cheminformatics, 2016
Proceedings of the 2016 IEEE International Parallel and Distributed Processing Symposium, 2016
Proceedings of the Eleventh European Conference on Computer Systems, 2016
2015
Thread-level parallelization and optimization of NWChem for the Intel MIC architecture.
Proceedings of the Sixth International Workshop on Programming Models and Applications for Multicores and Manycores, 2015
Proceedings of the 20th ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming, 2015
2014
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory.
Comput. Phys. Commun., 2014
2013
From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language.
J. Cheminformatics, 2013
Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms.
Proceedings of the High Performance Computing Systems. Performance Modeling, Benchmarking and Simulation, 2013
2011
2010
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations.
Comput. Phys. Commun., 2010
Proceedings of the 2010 International Conference on High Performance Computing, 2010
2009
Proceedings of the ACM/IEEE Conference on High Performance Computing, 2009
2000
Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR.
J. Comput. Chem., 2000