FWO G0E0116N Delta (SC)

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FWOOPR2016007401

Promotor(s)

S. Cottenier

Attachments (ZAP restricted field)

FWO G.0E01.16N SCOT 2016 contract.pdf

Project publications (A1)

A.S. Fenta, C.O.Amorim, J.N.Goncalves, N. Fortunato, M.B. Barbosa, S. Cottenier, J.G. Correia, L.M.C. Pereira, V.S. Amaral

The electric field gradient as a signature of the binding and the local structure of adatoms on graphene

Applied Physics A-Materials Science & Processing 127, 8, artice number: 573 (2021)

http://dx.doi.org/10.1007/s00339-021-04722-3

X. Deraet, J. Turek, M. Alonso, F. Tielens, S. Cottenier, P.W. Ayers, B.M. Weckhuysen, F. De Proft

Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation

Chemistry - A European Journal 27, 19 , 6050-6063 (2021)

http://dx.doi.org/10.1002/chem.202004660

A.S. Fenta, C.O. Amorim, J.N. Goncalvez, N. Fortunato, M.B. Barbosa, J.P. Araujo, M. Houssa, S. Cottenier, M.J. Van Bael, J.G. Correia, V.S. Amaral, L.M.C. Pereira

Hg adatoms on graphene: A first-principles study

Journal of Physics-Materials Volume 4 Issue1 (2021)

http://dx.doi.org/10.1088/2515-7639/abc31c

S. De Waele, K. Lejaeghere, E. Leunis, L. Duprez, S. Cottenier

A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit

Journal of Alloys and Compounds 775, 758-768 (2019)

http://dx.doi.org/10.1016/j.jallcom.2018.09.356

S. De Waele, K. Lejaeghere, M. Sluydts, S. Cottenier

Error estimates for density-functional theory predictions of surface energy and work function

Physical Review B Vol. 94, Iss. 23 — 15 December 2016 (2016)

https://doi.org/10.1103/PhysRevB.94.235418

L.A. Errico, K. Lejaeghere, J. Runco, S.N. Mishra, M. Renteria, S. Cottenier

Precision of Electric-Field Gradient Predictions by Density Functional Theory and Implications for the Nuclear Quadrupole Moment and Its Error Bar of the 111Cd 245 keV 5/2+ Level

Journal of Physical Chemistry C 120 (40), 23111-23120 (2016)

http://dx.doi.org/10.1021/acs.jpcc.6b06127

K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iușan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang, S. Cottenier

Reproducibility in density functional theory calculations of solids

Science 351 (6280), 1415-aad3000-7 (2016)

http://dx.doi.org/10.1126/science.aad3000

Project related conferences, workshops, meetings & stays

ViCoM Young Researchers Meeting 2016

Wed, 21/09/2016 to Fri, 23/09/2016

Participants: S. Cottenier

E-CAM: Electronic Structure State of the Art Workshop

Mon, 12/09/2016 to Wed, 14/09/2016

Participants: S. Cottenier

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Project related conferences, workshops, meetings & stays

Postscript First

Postscript Second

Postscript Third

Preface First

Preface Second

Preface Third