Il a peut-être créé le monde en 6 jours,
mais Il n'a pas rédigé la doc...

Directeur de Recherches au CNRS
Membre du groupe de Théorie et Simulation TheoSim

Thématiques de recherche

Mél :
T : +33 (0)1 69 15 54 28
F : +33 (0)1 69 15 61 88

Institut de Chimie Physique (ICP)
Bât. 349 (3eme étage; bureau 06)
Université Paris-Sud
91405 ORSAY Cedex
FRANCE

Actualités

Sous presse ou dans les kiosques

	P. Pernot, "Validation of uncertainty quantification metrics: a primer", arXiv:2303.07170, mar 2023. [doi]
	M. Knezevic, V. Quach, I. Lampre, M. Erard, P. Pernot, D. Berardan, C. Colbeau-Justin, M. N. Ghazzal, "Adjusting the band gap of CsPbBr3-yXy (X = Cl, I) for optimal interfacial charge transfer and enhanced photocatalytic hydrogen generation", J. Mater. Chem. A, 2023. [doi]
	D. H. Cruz Neto, J. Soto, N. Maity, C. Lefumeux, T. Nguyen, P. Pernot, K. Steenkeste, D. Peláez, M. Ha-Thi, T. Pino, "A Novel Pump-Pump-Probe Resonance Raman Approach Featuring Light-Induced Charge Accumulation on a Model Photosystem", J. Phys. Chem. Lett., vol. 2023, no. 14, 2023, pp. 4789–4795. [doi]
	M. Trochet, F. Berthier and P. Pernot, "Sensitivity analysis and uncertainty propagation for SMA-TB potentials", Comput. Mater. Sci., vol. 213, 2022, pp. 111641. [doi]
	A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. V. Arbuznikov, P. W. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cancès, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. G"orling, T. Gould, S. Grimme, O. Gritsenko, H. J. A. Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. M. Köster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P. Loos, N. T. Maitra, F. Neese, J. P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. R. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. B. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, X. Xu, W. Yang, "DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science", Phys. Chem. Chem. Phys., vol. 24, 2022, pp. 28700–28781. [doi]
	P. Pernot, J. Berthet, "Comparison of recent estimators of uncertainty on the mean for small measurement samples with normal and non-normal error distributions", arXiv:2209.04180, 2022. [doi]
	P. Pernot, "Confidence curves for UQ validation: probabilistic reference vs. oracle", arXiv:2206.15272, 2022. [doi]
	P. Pernot, "Prediction uncertainty validation for computational chemists", J. Chem. Phys., vol. 157, 2022, pp. 144103. [doi]
	P. Pernot, "The long road to calibrated prediction uncertainty in computational chemistry", J. Chem. Phys., vol. 156, 2022, pp. 114109. [doi]
	P. Pernot, A. Savin, "Should We Gain Confidence from the Similarity of Results between Methods ?", Computation, vol. 10, 2022, pp. 27. [doi]
	S. A. Denisov, S. Ward, V. Shcherbakov, A. D. Stark, R. Kaczmarek, E. Radzikowska-Cieciura, D. Debnath, T. Jacobs, A. Kumar, M. D. Sevilla, P. Pernot, R. Dembinski, M. Mostafavi, A. Adhikary, "Modulation of the Directionality of Hole Transfer between the Base and the Sugar-Phosphate Backbone in DNA with the Number of Sulfur Atoms in the Phosphate Group", J. Phys. Chem. B, vol. 126, 2022, pp. 430–442. [doi]
	N. Carrasco, J. Bourgalais, L. Vettier, P. Pernot, E. Giner, R. Spezia, "A missing link in the nitrogen-rich organic chain on Titan", Astronomy & Astrophysics, vol. n/a, 2022, pp. n/a. [doi]