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Mackrodt, William C.
74  Ergebnisse:
Personensuche X
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1

The energies and charge and spin distributions in the low-l..:

Mackrodt, William C. ; Platonenko, Alexander ; Pascale, Fabien.
The Journal of Chemical Physics.  160 (2024)  3 - p. , 2024
Link: https://doi.org/10.1063/..
 
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2

The Electronic Structures and Energies of the Lowest Excite..:

Platonenko, Alexander ; Mackrodt, William C. ; Dovesi, Roberto
Materials.  16 (2023)  5 - p. 1979 , 2023
Link: https://doi.org/10.3390/..
 
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3

Self-trapped excitons in diamond: A Δ-SCF approach:

Mackrodt, William C. ; Platonenko, Alexander ; Dovesi, Roberto
The Journal of Chemical Physics.  157 (2022)  8 - p. , 2022
Link: https://doi.org/10.1063/..
 
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4

The calculated energies and charge and spin distributions o..:

Mackrodt, William C. ; Gentile, Francesco S. ; Dovesi, Roberto
The Journal of Chemical Physics.  156 (2022)  4 - p. , 2022
Link: https://doi.org/10.1063/..
 
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5

N2 positively charged defects in diamond. A quantum mechani..:

Di Palma, Giulio ; Gentile, Francesco Silvio ; Lacivita, Valentina...
Journal of Materials Chemistry C.  8 (2020)  15 - p. 5239-5247 , 2020
Link: https://doi.org/10.1039/..
 
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6

Predicted strong spin-phonon interactions in Li-doped diamo..:

Gentile, Francesco S. ; Mackrodt, William C. ; Allan, Neil L..
Physical Chemistry Chemical Physics.  22 (2020)  36 - p. 20612-20617 , 2020
Link: https://doi.org/10.1039/..
 
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7

Substitutional boron and nitrogen pairs in diamond. A quant..:

Salustro, Simone ; Colasuonno, Fabio ; Ferrari, Anna Maria...
Carbon.  146 (2019)  - p. 709-716 , 2019
Link: https://doi.org/10.1016/..
 
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8

An all-electron study of the low-lying excited states and o..:

Mackrodt, William C ; Rérat, M ; Gentile, F S.
Journal of Physics: Condensed Matter.  32 (2019)  8 - p. 085901 , 2019
Link: https://doi.org/10.1088/..
 
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9

Looking for $$sp^2$$sp2 carbon atoms in diamond: a quantum ..:

Sansone, Giuseppe ; Salustro, Simone ; Noël, Yves...
Theoretical Chemistry Accounts.  137 (2018)  2 - p. , 2018
Link: https://doi.org/10.1007/..
 
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10

Substitutional nitrogen in diamond: A quantum mechanical in..:

Ferrari, Anna Maria ; Salustro, Simone ; Gentile, Francesco Silvio..
Carbon.  134 (2018)  - p. 354-365 , 2018
Link: https://doi.org/10.1016/..
 
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11

Interstitial nitrogen atoms in diamond. A quantum mechanica..:

Salustro, Simone ; Pascale, Fabien ; Mackrodt, William C....
Physical Chemistry Chemical Physics.  20 (2018)  24 - p. 16615-16624 , 2018
Link: https://doi.org/10.1039/..
 
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12

Low energy excitations in NiO based on a direct Δ-SCF appro..:

Mackrodt, William C ; Salustro, Simone ; Civalleri, Bartolomeo.
Journal of Physics: Condensed Matter.  30 (2018)  49 - p. 495901 , 2018
Link: https://doi.org/10.1088/..
 
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13

Direct first principles calculations of \mathrm {d} \to \ma..:

Middlemiss, Derek S ; Mackrodt, William C
Journal of Physics: Condensed Matter.  20 (2007)  1 - p. 015207 , 2007
Link: https://doi.org/10.1088/..
 
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14

Hybrid density functional theory study of vanadium monoxide:

Mackrodt, William C. ; Middlemiss, Derek S. ; Owens, Thomas G.
Physical Review B.  69 (2004)  11 - p. , 2004
Link: https://doi.org/10.1103/..
 
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15

The Electronic Structures and Energies of the Lowest Excite..:

Platonenko, Alexander ; Mackrodt, William C ; Dovesi, Roberto
info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART².  , 2023
Link: https://dspace.lu.lv/dsp..
 
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