Juan Maria Garcia-Lastra: search on Z-Library

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1

Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals

Mohamed Zbiri, Mihail Atanasov, Claude Daul, Juan Maria Garcia-Lastra, Tomasz A. Wesolowski

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 338 KB

english, 2004

2

A perspective on inverse design of battery interphases using multi-scale modelling, experiments and generative deep learning

Bhowmik, Arghya, Castelli, Ivano E., Garcia-Lastra, Juan Maria, Jørgensen, Peter Bjørn, Winther, Ole, Vegge, Tejs

Journal:

Energy Storage Materials

Year:

2019

Language:

english

File:

PDF, 3.68 MB

english, 2019

3

Carbon nanotubes as heat dissipaters in microelectronics

Alejandro Pérez Paz,Juan María García-Lastra…

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2013

Language:

english

File:

PDF, 1.82 MB

english, 2013

4

Compounds Containing Tetragonal Cu 2+ Complexes: Is the d x 2 – y 2 –d 3 z 2 – r 2 Gap a Direct Reflection of the Distortion?

García-Fernández, Pablo, Barriuso, María Teresa, García-Lastra, Juan María, Moreno, Miguel, Aramburu, José Antonio

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 1.20 MB

english, 2013

5

Bandgap calculations and trends of organometal halide perovskites

Castelli, Ivano E., García-Lastra, Juan María, Thygesen, Kristian S., Jacobsen, Karsten W.

Journal:

Year:

2014

Language:

english

File:

PDF, 968 KB

english, 2014

6

Stability and bandgaps of layered perovskites for one- and two-photon water splitting

Castelli, Ivano E, García-Lastra, Juan María, Hüser, Falco, Thygesen, Kristian S, Jacobsen, Karsten W

Journal:

New Journal of Physics

Year:

2013

Language:

english

File:

PDF, 602 KB

english, 2013

7

[IEEE 2011 International Symposium on Advanced Packaging Materials (APM) - Xiamen, China (2011.10.25-2011.10.28)] 2011 International Symposium on Advanced Packaging Materials (APM) - Tailoring the electronic structure of graphene for catalytic and nanoelectronic applications

Calle-Vallejo, Federico, Garcia-Lastra, Juan Maria

Year:

2011

Language:

english

File:

PDF, 1.60 MB

english, 2011

8

Decacyclene-tri-anhydride (DTA) at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics.

de Oteyza, Dimas G., Garcia-Lastra, Juan Maria, Toma, Francesca M., Borghetti, Patrizia, Floreano, Luca, Verdini, Alberto, Cossaro, Albano, Pho, Toan V., Wudl, Fred, Ortega, Jose Enrique

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 3.54 MB

english, 2015

9

Charge Localization in the Lithium Iron Phosphate Li 3 Fe 2 (PO 4 ) 3 at High Voltages in Lithium-Ion Batteries

Younesi, Reza, Christiansen, Ane, Loftager, Simon, García-Lastra, Juan Maria, Vegge, Tejs, Norby, Poul, Holtappels, Peter

Journal:

Year:

2015

Language:

english

File:

PDF, 847 KB

english, 2015

10

A genuine Jahn-Teller system with compressed geometry and quantum effects originating from the zero-point motion

Aramburu, Antonio, García-Fernández, Pablo, García-Lastra, Juan María, Moreno, Miguel

Journal:

Year:

2016

Language:

english

File:

PDF, 938 KB

english, 2016

11

A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO 3 Battery Electrodes

Loftager, Simon, García-Lastra, Juan María, Vegge, Tejs

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 4.50 MB

english, 2016

12

A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes

Loftager, Simon, García-Lastra, Juan María, Vegge, Tejs

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.30 MB

english, 2017

13

Lithium-Oxygen Batteries: At a Crossroads?

Vegge, Tejs, Garcia-Lastra, Juan Maria, Siegel, Donald J.

Journal:

Current Opinion in Electrochemistry

Year:

2017

Language:

english

File:

PDF, 2.48 MB

english, 2017

14

Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxides

Tripkovic, Vladimir, Hansen, Heine Anton, García-Lastra, Juan María, Vegge, Tejs

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 889 KB

english, 2017

15

Changing the Usual Interpretation of the Structure and Ground State of Cu 2+ Layered Perovskites

Aramburu, José Antonio, García-Fernández, Pablo, Mathiesen, Nicolai R, García-Lastra, Juan María, Moreno, Miguel

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.57 MB

english, 2018

16

Density Functional Theory Study of Redox Potential Shifts in Li x Mn y Fe 1- y PO 4 Battery Electrodes

Loftager, Simon, Schougaard, Steen B., Vegge, Tejs, García-Lastra, Juan María

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.68 MB

english, 2018

17

The Role of Long-Range Dispersion Forces in Modelling of MXenes as Battery Electrode Materials

Tygesen, Alexander S., Pandey, Mohnish, Vegge, Tejs, Thygesen, Kristian S., García-Lastra, Juan María

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 2.15 MB

english, 2019

18

R-NEB: Accelerated nudged elastic band calculations by use of reflection symmetry

Mathiesen, Nicolai Rask, Jonsson, Hannes, Vegge, Tejs, García-Lastra, Juan María

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 10.02 MB

english, 2019

19

A Protocol for Fast Prediction of Electronic and Optical Properties of Donor-Acceptor Polymers Using Density Functional Theory and Tight-Binding Method

Mesta, Murat, Chang, Jin Hyun, Shil, Suranjan, Thygesen, Kristian S., García-Lastra, Juan María

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 1.30 MB

english, 2019

20

A perspective on inverse design of battery interphases using multi-scale modelling, experiments and generative deep learning

Bhowmik, Arghya, Castelli, Ivano E., Garcia-Lastra, Juan Maria, Jørgensen, Peter Bjørn, Winther, Ole, Vegge, Tejs

Journal:

Energy Storage Materials

Year:

2019

File:

PDF, 3.68 MB

2019

21

Improved Cycling Stability in High-Capacity Li-rich Vanadium containing Disordered Rock Salt Oxyfluoride Cathodes

Baur, Christian, Källquist, Ida, Chable, Johann, Chang, Jin Hyun, Johnsen, Rune E., Ruiz-Zepeda, Francisco, Ateba Mba, Jean-Marcel, Naylor, Andrew James, Garcia-Lastra, Juan Maria, Vegge, Tejs, Klein,

Journal:

Journal of Materials Chemistry A

Year:

2019

Language:

english

File:

PDF, 1.84 MB

english, 2019

22

Charge Transport in Alkali-Metal Superoxides: A Systematic First-Principles Study

Mathiesen, Nicolai Rask, Yang, Sheng, García-Lastra, Juan María, Vegge, Tejs, Siegel, Donald J.

Journal:

Chemistry of Materials

Year:

2019

Language:

english

File:

PDF, 12.70 MB

english, 2019

23

CLEASE: a versatile and user-friendly implementation of cluster expansion method

Chang, Jin Hyun, Kleiven, David, Melander, Marko, Akola, Jaakko, Garcia-Lastra, Juan Maria, Vegge, Tejs

Journal:

Journal of Physics Condensed Matter

Year:

2019

File:

PDF, 1.81 MB

2019

24

From Trigonal to Cubic LiVO 2 : A High-Energy Phase Transition Towards Disordered Rock Salt Materials

Chable, Johann, Baur, Christian, Chang, Jin Hyun, Wenzel, Sebastian, García-Lastra, Juan María, Vegge, Tejs

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 1.33 MB

english, 2019

25

From Trigonal to Cubic LiVO 2 : A High-Energy Phase Transition Towards Disordered Rock Salt Materials

Chable, Johann, Baur, Christian, Chang, Jin Hyun, Wenzel, Sebastian, García-Lastra, Juan María, Vegge, Tejs

Journal:

The Journal of Physical Chemistry C

Year:

2019

File:

PDF, 1.33 MB

2019

26

The effect of CO 2 contamination in rechargeable non-aqueous sodiumâair batteries

Benti, Natei Ermias, Mekonnen, Yedilfana Setarge, Christensen, Rune, Tiruye, Girum Ayalneh, Garcia-Lastra, Juan Maria, Vegge, Tejs

Journal:

The Journal of Chemical Physics

Year:

2020

Language:

english

File:

PDF, 4.96 MB

english, 2020

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