Research output per year
Research output per year
Fingerprint
Dive into the research topics where Computational Chemical Physics is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Profiles
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M. Bokdam
- Computational Chemical Physics - Assistant Professor
- MESA+ Institute - Assistant Professor
Person: Academic
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G.H.L.A. Brocks
- Computational Chemical Physics - Associate Professor
- MESA+ Institute - Associate Professor
Person: Academic
Research output
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Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark
Slootman, E., Poltavsky, I., Shinde, R., Cocomello, J., Moroni, S., Tkatchenko, A. & Filippi, C., 23 Jul 2024, In: Journal of chemical theory and computation. 20, 14, p. 6020-6027 8 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile1 Citation (Scopus)18 Downloads (Pure) -
Data-Driven Discovery of Intrinsic Direct-Gap 2D Materials as Potential Photocatalysts for Efficient Water Splitting
Wang, Y., Brocks, G. & Er, S., 2 Feb 2024, In: ACS catalysis. 14, 3, p. 1336-1350 15 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile8 Citations (Scopus)45 Downloads (Pure) -
Defects in Halide Perovskites: Does It Help to Switch from 3D to 2D?
Xue, H., Chen, Z., Tao, S. & Brocks, G., 10 May 2024, In: ACS Energy Letters. 9, 5, p. 2343-2350 8 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile3 Citations (Scopus)40 Downloads (Pure)
Datasets
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slurm-mongo
Ravindra, S. (Creator), Zenodo, 13 Sept 2024
DOI: 10.5281/zenodo.13759120, https://zenodo.org/records/13759120 and 2 more links, https://zenodo.org/records/13759121, https://doi.org/10.5281/zenodo.13759121 (show fewer)
Dataset
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aiida-champ plugin to handle workflow of CHAMP using AiiDA.
Ravindra, S. (Creator), Zenodo, 13 Sept 2024
DOI: 10.5281/zenodo.13758831, https://zenodo.org/records/13758832 and one more link, https://doi.org/10.5281/zenodo.13758832 (show fewer)
Dataset
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Minimalistic MAPbX3 database for force field training
Bokdam, M. (Creator), 4TU.Centre for Research Data, 25 Jun 2021
Dataset
Prizes
Activities
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Infrared emissivity of MoxSiy thin films
Baskakov, A. (Speaker), van de Kruijs, R. W. E. (Contributor), Golsanamlou, Z. (Contributor), Bokdam, M. (Contributor), Sturm, M. (Contributor) & Ackermann, M. D. (Contributor)
24 Jan 2024Activity: Talk or presentation › Oral presentation
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CHAMP: Cornell Holland Ab initio Materials Package: QMC suite of programs for accurate electronic structure calculations of molecular systems
Shinde, R. (Speaker)
8 Feb 2023Activity: Talk or presentation › Oral presentation
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TREX High Performance Software Solutions for Quantum Mechanical Simulations at the Exascale
Filippi, C. (Speaker), Alavi, A. (Speaker), Pernal, K. (Speaker), Nakano, K. (Speaker), Posenitskiy, E. (Speaker), Scemama, A. (Speaker), Pittonet, S. (Speaker), Shinde, R. (Speaker), López Ríos, P. (Speaker), Tenti, G. (Speaker), Zen, A. (Speaker) & Shepard, S. (Speaker)
8 Feb 2023Activity: Talk or presentation › Oral presentation