Mori-Sánchez, P.: search on Z-Library

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1

Challenges for Density Functional Theory

Cohen, Aron J., Mori-Sánchez, Paula, Yang, Weitao

Journal:

Chemical Reviews

Year:

2012

Language:

english

File:

PDF, 4.66 MB

english, 2012

2

Insights into Current Limitations of Density Functional Theory

Cohen, A. J., Mori-Sanchez, P., Yang, W.

Journal:

Year:

2008

Language:

english

File:

PDF, 84 KB

english, 2008

3

The derivative discontinuity of the exchange–correlation functional

Mori-Sánchez, Paula, Cohen, Aron J.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.96 MB

english, 2014

4

Thermal expansion of spinel-type

Paszkowicz, W., Minikayev, R., Piszora, P., Knapp, M., Bähtz, C., Recio, J. M., Marqués, M., Mori-Sánchez, P., Gerward, L., Jiang, J. Z.

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 40 KB

english, 2004

5

Theoretical study of low-lying electronic states of BP molecule

Beatriz Miguel, Salama Omar, Paula Mori-Sánchez, José M. Garcı́a de la Vega

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 173 KB

english, 2003

6

Universal Features of the Topological Bond Properties of the Electron Density

Costales, Aurora, Blanco, M. A., Martín Pendás, A., Mori-Sánchez, Paula, Luaña, Víctor

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 236 KB

english, 2004

7

Fermionic statistics in the strongly correlated limit of Density Functional Theory

Grossi, Juri, Kooi, Derk P., Giesbertz, Klaas J.H., Seidl, Michael, Cohen, Aron J, Mori-Sanchez, Paula, Gori-Giorgi, Paola

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 6.59 MB

english, 2017

8

Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations

Li, Chen, Zheng, Xiao, Cohen, Aron J., Mori-Sánchez, Paula, Yang, Weitao

Journal:

Physical Review Letters

Year:

2015

Language:

english

File:

PDF, 326 KB

english, 2015

9

Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids

Zheng, Xiao, Cohen, Aron J., Mori-Sánchez, Paula, Hu, Xiangqian, Yang, Weitao

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 371 KB

english, 2011

10

Bond metallicity of materials from real space charge density distributions

S. Jenkins, P.W. Ayers, S.R. Kirk, P. Mori-Sánchez, A. Martín Pendás

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 419 KB

english, 2009

11

Theoretical compressibilities of high-pressure ZnTe polymorphs

Franco, R., Mori-Sánchez, P., Recio, J. M., Pandey, R.

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 53 KB

english, 2003

12

Landscape of an exact energy functional

Cohen, Aron J., Mori-Sánchez, Paula

Journal:

Physical Review A

Year:

2016

Language:

english

File:

PDF, 1.29 MB

english, 2016

13

Quantum-mechanical analysis of the equation of state of anatase

Calatayud, M., Mori-Sánchez, P., Beltrán, A., Martín Pendás, A., Francisco, E., Andrés, J., Recio, J. M.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 312 KB

english, 2001

14

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

Mori-Sánchez, Paula, Cohen, Aron J., Yang, Weitao

Journal:

Physical Review Letters

Year:

2008

Language:

english

File:

PDF, 228 KB

english, 2008

15

A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density.

Paula Mori-Sanchez, A. Martin Pendas, Victor Luana

Journal:

Year:

2003

File:

PDF, 50 KB

2003

16

Polarity inversion in the electron density of BP crystal

Mori-Sánchez, Paula, Pendás, A. Martín, Luaña, Víctor

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 115 KB

english, 2001

17

Fractional charge perspective on the band gap in density-functional theory

Cohen, Aron J., Mori-Sánchez, Paula, Yang, Weitao

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 147 KB

english, 2008

18

AIP Conference Proceedings [AIP INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009) - Rhodes, Greece (29 September–4 October 2009)] - Insight and progress in density functional theory

Yang, Weitao, Mori-Sanchez, Paula, Cohen, Aron J.

Year:

2012

Language:

english

File:

PDF, 124 KB

english, 2012

19

Dramatic changes in electronic structure revealed by fractionally charged nuclei

Cohen, Aron J., Mori-Sánchez, Paula

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 545 KB

english, 2014

20

Ions in Crystals: The Topology of the Electron Density in Ionic Materials. 4. The Danburite (CaB2Si2O8) Case and the Occurrence of Oxide−Oxide Bond Paths in Crystals

Luaña, Victor, Costales, Aurora, Mori-Sánchez, Paula, Pendás, A. Martín

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 242 KB

english, 2003

21

Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals

Su, Neil Qiang, Yang, Weitao, Mori-Sánchez, Paula, Xu, Xin

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.40 MB

english, 2014

22

Exact Density Functional Obtained via the Levy Constrained Search

Mori-Sanchez, Paula, Cohen, Aron J.

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 2.63 MB

english, 2018

23

A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density

Mori-Sánchez, Paula, Pendás, A. Martín, Luaña, Víctor

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 47 KB

english, 2002

24

Qualitative breakdown of the unrestricted Hartree-Fock energy

Mori-Sánchez, Paula, Cohen, Aron J.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 559 KB

english, 2014

25

Compressibility and thermal expansion of cubic silicon nitride

Jiang, J. Z., Lindelov, H., Gerward, L., Ståhl, K., Recio, J. M., Mori-Sanchez, P., Carlson, S., Mezouar, M., Dooryhee, E., Fitch, A., Frost, D. J.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 61 KB

english, 2002

26

Microscopic analysis of the compressibility in the spinel phase of Si 3 N 4

Mori-Sánchez, P, Franco, R, Pendás, A. Martín, Luaña, V, Recio, J. M

Journal:

EPL (Europhysics Letters)

Year:

2001

Language:

english

File:

PDF, 1.57 MB

english, 2001

27

Rigorous characterization of oxygen vacancies in ionic oxides

Mori-Sánchez, P., Recio, J. M., Silvi, Bernard, Sousa, C., Martín Pendás, A., Luaña, Víctor, Illas, F.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 290 KB

english, 2002

28

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

Mori-Sánchez, Paula, Cohen, Aron J., Yang, Weitao

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 201 KB

english, 2009

29

Origin of the low compressibility in hard nitride spinels

Mori-Sánchez, P., Marqués, M., Beltrán, A., Jiang, J. Z., Gerward, L., Recio, J. M.

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 121 KB

english, 2003

30

Failure of the random-phase-approximation correlation energy

Mori-Sánchez, Paula, Cohen, Aron J., Yang, Weitao

Journal:

Physical Review A

Year:

2012

Language:

english

File:

PDF, 330 KB

english, 2012

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