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Michiel Jan van Setten - Publications

Affiliations: 
imec 
Area:
ab initio, solid state, mbpt
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17 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Marques EA, De Gendt S, Pourtois G, van Setten MJ. Benchmarking First-Principles Reaction Equilibrium Composition Prediction. Molecules (Basel, Switzerland). 28. PMID 37175062 DOI: 10.3390/molecules28093649  0.593
2023 Marques E, de Gendt S, Pourtois G, van Setten MJ. Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information. Journal of Chemical Information and Modeling. 63: 1454-1461. PMID 36864757 DOI: 10.1021/acs.jcim.2c01502  0.54
2022 Galleni L, Sajjadian FS, Conard T, Escudero D, Pourtois G, van Setten MJ. Modeling X-ray Photoelectron Spectroscopy of Macromolecules Using . The Journal of Physical Chemistry Letters. 13: 8666-8672. PMID 36084286 DOI: 10.1021/acs.jpclett.2c01935  0.556
2021 Bruneval F, Dattani N, van Setten MJ. The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules. Frontiers in Chemistry. 9: 749779. PMID 35004607 DOI: 10.3389/fchem.2021.749779  0.369
2020 Romero AH, Allan DC, Amadon B, Antonius G, Applencourt T, Baguet L, Bieder J, Bottin F, Bouchet J, Bousquet E, Bruneval F, Brunin G, Caliste D, Côté M, Denier J, ... ... van Setten MJ, et al. ABINIT: Overview and focus on selected capabilities. The Journal of Chemical Physics. 152: 124102. PMID 32241118 DOI: 10.1063/1.5144261  0.66
2018 Golze D, Wilhelm J, van Setten MJ, Rinke P. Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis. Journal of Chemical Theory and Computation. 14: 4856-4869. PMID 30092140 DOI: 10.1021/Acs.Jctc.8B00458  0.627
2018 Petretto G, Dwaraknath S, P C Miranda H, Winston D, Giantomassi M, van Setten MJ, Gonze X, Persson KA, Hautier G, Rignanese GM. High-throughput density-functional perturbation theory phonons for inorganic materials. Scientific Data. 5: 180065. PMID 29714723 DOI: 10.1038/Sdata.2018.65  0.652
2018 van Setten MJ, Costa R, Viñes F, Illas F. Assessing GW approaches for predicting core level binding energies. Journal of Chemical Theory and Computation. PMID 29320628 DOI: 10.1021/acs.jctc.7b01192  0.398
2017 Berardo E, Kaplan F, Bhaskaran-Nair K, Shelton WA, van Setten MJ, Kowalski K, Zwijnenburg MA. Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations. Journal of Chemical Theory and Computation. PMID 28628314 DOI: 10.1021/Acs.Jctc.7B00538  0.583
2017 Maggio E, Liu P, van Setten MJ, Kresse G. GW 100: a plane wave perspective for small molecules. Journal of Chemical Theory and Computation. PMID 28094981 DOI: 10.1021/acs.jctc.6b01150  0.342
2016 Caruso F, Dauth M, van Setten MJ, Rinke P. Benchmark of GW Approaches for the GW100 Test Set. Journal of Chemical Theory and Computation. 12: 5076-5087. PMID 27631585 DOI: 10.1021/Acs.Jctc.6B00774  0.583
2016 Kaplan F, Harding ME, Seiler C, Weigend F, Evers F, van Setten MJ. Quasi-Particle Self-Consistent GW for Molecules. Journal of Chemical Theory and Computation. PMID 27168352 DOI: 10.1021/Acs.Jctc.5B01238  0.607
2016 Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, ... ... van Setten MJ, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000  0.674
2015 van Setten MJ, Caruso F, Sharifzadeh S, Ren X, Scheffler M, Liu F, Lischner J, Lin L, Deslippe JR, Louie SG, Yang C, Weigend F, Neaton JB, Evers F, Rinke P. GW100: Benchmarking G0W0 for Molecular Systems. Journal of Chemical Theory and Computation. 11: 5665-5687. PMID 26642984 DOI: 10.1021/Acs.Jctc.5B00453  0.693
2015 Kaplan F, Weigend F, Evers F, van Setten MJ. Off-Diagonal Self-Energy Terms and Partially Self-Consistency in GW Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials. Journal of Chemical Theory and Computation. 11: 5152-60. PMID 26574312 DOI: 10.1021/Acs.Jctc.5B00394  0.639
2012 van Setten MJ, Weigend F, Evers F. The GW-Method for Quantum Chemistry Applications: Theory and Implementation. Journal of Chemical Theory and Computation. 9: 232-46. PMID 26589026 DOI: 10.1021/Ct300648T  0.652
2007 van Setten MJ, Uijttewaal MA, de Wijs GA, de Groot RA. Thermodynamic stability of boron: the role of defects and zero point motion. Journal of the American Chemical Society. 129: 2458-65. PMID 17295480 DOI: 10.1021/ja0631246  0.545
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