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1

Hybrid density functional theory study of vanadium monoxide

Mackrodt, William C., Middlemiss, Derek S., Owens, Thomas G.

Journal:

Physical Review B

Année:

2004

Langue:

english

Fichier:

PDF, 177 KB

english, 2004

2

Looking for $$sp^2$$sp2 carbon atoms in diamond: a quantum mechanical study of interacting vacancies

Sansone, Giuseppe, Salustro, Simone, Noël, Yves, Maschio, Lorenzo, Mackrodt, William C., Dovesi, Roberto

Journal:

Theoretica Chimica Acta

Année:

2018

Langue:

english

Fichier:

PDF, 4.18 MB

english, 2018

3

An all-electron study of the low-lying excited states and optical constants of Al 2 O 3 in the range 5â80 eV

Mackrodt, William C, RÃ©rat, M, Gentile, F S, Dovesi, R

Journal:

Journal of Physics Condensed Matter

Année:

2020

Langue:

english

Fichier:

PDF, 3.26 MB

english, 2020

4

The Performance of Hybrid Density Functionals in Solid State Chemistry

Furio Cora, Maria Alfredsson, Giuseppe Mallia, Derek S. Middlemiss, William C. Mackrodt, Roberto Dovesi, Roberto Orlando

Journal:

Année:

2005

Fichier:

PDF, 8 KB

2005

5

A faulty PCA device

M. A. Williams, K. Mackrodt

Journal:

Année:

2001

Langue:

english

Fichier:

PDF, 584 KB

english, 2001

6

Atomistic Simulation of Defect Structures and Ion Transport in α-Fe2O3 and α-Cr2O3

C. RICHARD A. CATLOW, JOHN CORISH, JOHN HENNESSY, WILLIAM C. MACKRODT

Journal:

Journal of the American Ceramic Society

Année:

1988

Langue:

english

Fichier:

PDF, 767 KB

english, 1988

7

Segregation Isotherms at the Surfaces of Oxides

William C. Mackrodt, Phillip W. Tasker

Journal:

Journal of the American Ceramic Society

Année:

1989

Langue:

english

Fichier:

PDF, 1.00 MB

english, 1989

8

Atomistic Simulation of High-Tc Oxides

Neil L. Allan, William C. Mackrodt

Journal:

Journal of the American Ceramic Society

Année:

1990

Langue:

english

Fichier:

PDF, 1.08 MB

english, 1990

9

A study of the electronic, magnetic, structural and dynamic properties of low-dimensional NiO on MgO(100) surfaces

Mackrodt, William C., Noguera, Claudine, Allan, Neil L.

Journal:

Faraday Discussions

Année:

1999

Langue:

english

Fichier:

PDF, 308 KB

english, 1999

10

Lattice parameter changes in the mixed-oxide system Ce1?x La x O2?x/2: a combined experimental and theoretical study

Morris, Belinda C., Flavell, Wendy R., Mackrodt, William C., Morris, Michael A.

Journal:

Journal of Materials Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 816 KB

english, 1993

11

Calculated bulk and surface properties of sulfates

Allan, Neil L., Rohl, Andrew L., Gay, David H., Catlow, C. Richard A., Davey, Roger J., Mackrodt, William C.

Journal:

Faraday Discussions

Année:

1993

Langue:

english

Fichier:

PDF, 931 KB

english, 1993

12

Cation valence charge states of MnFe2O4: an ab initio Hartree?Fock study

Mackrodt, William C., Simson, Elizabeth-Ann

Journal:

Journal of the Chemical Society Faraday Transactions

Année:

1996

Langue:

english

Fichier:

PDF, 1.35 MB

english, 1996

13

First-principles description of the valence charge states in rutile MnO2

Mackrodt, William C., Williamson, Elizabeth-Ann

Journal:

Journal of the Chemical Society Faraday Transactions

Année:

1997

Langue:

english

Fichier:

PDF, 441 KB

english, 1997

14

Structural and energetic aspects of defects in high-T c oxides from atomistic lattice simulations

Allan, Neil L., Mackrodt, William C.

Journal:

Journal of the Chemical Society Faraday Transactions

Année:

1990

Langue:

english

Fichier:

PDF, 690 KB

english, 1990

15

Impurity segregation to the surfaces of corundum-structured oxides

Davies, M. J., Kenway, P. R., Lawrence, P. J., Parker, S. C., Mackrodt, William C., Tasker, P. W.

Journal:

Journal of the Chemical Society Faraday Transactions 2

Année:

1989

Langue:

english

Fichier:

PDF, 607 KB

english, 1989

16

Atomistic lattice simulations of the ternary fluorides AMF3(A = Li, Na, K, Rb, Cs; M = Mg, Ca, Sr, Ba)

Allan, Neil L., Dayer, Mark J., Kulp, Daniel T., Mackrodt, William C.

Journal:

Journal of Materials Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 589 KB

english, 1991

17

Atomistic simulation of M2CuO2F2+?(M = Ca,Sr)

Hill, Jonathan P., Allan, Neil L., Mackrodt, William C.

Journal:

Chemical Communications

Année:

1996

Langue:

english

Fichier:

PDF, 289 KB

english, 1996

18

Atomistic simulation of the surfaces of oxides

Mackrodt, William C.

Journal:

Journal of the Chemical Society Faraday Transactions 2

Année:

1989

Langue:

english

Fichier:

PDF, 847 KB

english, 1989

19

Calculated lattice and dynamic properties and defect chemistry of ternary and quaternary cuprates related to high-T c superconductivity

Allan, Neil L., Mackrodt, William C.

Journal:

Journal of the Chemical Society Faraday Transactions 2

Année:

1989

Langue:

english

Fichier:

PDF, 1.48 MB

english, 1989

20

Surface segregation of Sr in doped MgO. comparison between X-ray photoelectron spectroscopy and atomistic ionic model simulations

Cao, Li Li, Egdell, Russell G., Flavell, Wendy R., Mok, Kum Fun, Mackrodt, William C.

Journal:

Journal of Materials Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 536 KB

english, 1991

21

Calculated enthalpies of mixing of MnO/MgO and NiO/MgO

Heath, Karen D., Mackrodt, William C., Saunders, Victor R., Caus�, Mauro

Journal:

Journal of Materials Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 604 KB

english, 1994

22

Structural and defect properties of high-T c oxides determined by atomistic lattice simulation

Allan, Neil L., Baram, Paul S., Gormezano, Anne, Mackrodt, William C.

Journal:

Journal of Materials Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 1.06 MB

english, 1994

23

Direct first principles calculations of \mathrm {d} \to \mathrm {d} excitation energies in pure and hole-doped Sr 2 CuO 2 Cl 2

Middlemiss, Derek S, Mackrodt, William C

Journal:

Journal of Physics Condensed Matter

Année:

2008

Langue:

english

Fichier:

PDF, 579 KB

english, 2008

24

A first-principles Hartree-Fock description of MnO at high pressures

Mackrodt, W. C., Williamson, E.-A., Williams, D., Allan, N. L.

Journal:

Philosophical Magazine B

Année:

1998

Langue:

english

Fichier:

PDF, 839 KB

english, 1998

25

Substitutional nitrogen atom in diamond. A quantum mechanical investigation of the electronic and spectroscopic properties

Ferrari, Anna Maria, Salustro, Simone, Gentile, Francesco Silvio, Mackrodt, William C., Dovesi, Roberto

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 5.88 MB

english, 2018

26

Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties

Salustro, Simone, Pascale, Fabien, Mackrodt, William C., Ravoux, Corentin, Erba, Alessandro, Dovesi, Roberto

Journal:

Physical Chemistry Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 4.18 MB

english, 2018

27

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

Mackrodt, William, Salustro, Simone, Civalleri, Bartolomeo, Dovesi, Roberto

Journal:

Journal of Physics Condensed Matter

Année:

2018

Langue:

english

Fichier:

PDF, 1.80 MB

english, 2018

28

Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis

Salustro, Simone, Colasuonno, Fabio, Ferrari, Anna Maria, D'Amore, Maddalena, Mackrodt, William C., Dovesi, Roberto

Journal:

Année:

2019

Langue:

english

Fichier:

PDF, 2.72 MB

english, 2019

29

The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation

Gentile, Francesco Silvio, Difalco, Alessandro, Pascale, Fabien, Salustro, Simone, Mackrodt, William, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Année:

2020

Fichier:

PDF, 3.09 MB

2020

30

N 2 positively charged defects in diamond. A Quantum Mechanical investigation of the structural, electronic, EPR and vibrational properties.

Di Palma, Giulio, Gentile, Francesco Silvio, Lacivita, Valentina, Mackrodt, William, Causa', Mauro, Dovesi, Roberto

Journal:

Journal of Materials Chemistry C

Année:

2020

Langue:

english

Fichier:

PDF, 2.75 MB

english, 2020

31

Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

Colasuonno, Fabio, Gentile, Francesco Silvio, Mackrodt, William, Ferrari, Anna Maria, Platonenko, Alexander, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Année:

2020

Fichier:

PDF, 4.16 MB

2020

32

Predicted strong spin-phonon interactions in Li-doped diamond

Gentile, Francesco S., Mackrodt, William C., Allan, Neil L., Dovesi, Roberto

Journal:

Physical Chemistry Chemical Physics

Année:

2020

Fichier:

PDF, 1.87 MB

2020