Juan Maria García Lastra

Juan Maria García Lastra

Associate Professor

DTU ENERGY
Department of Energy Conversion and Storage

Technical University of Denmark

Fysikvej

Building 309, room 157

2800 Kgs. Lyngby

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2019
 

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

Mesta, Murat ; Chang, Jin Hyun ; Shil, Suranjan ; Thygesen, Kristian Sommer ; García Lastra, Juan Maria
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 123, issue: 23, pages: 4980-4989

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpca.9b02391

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CLEASE: A versatile and user-friendly implementation of Cluster Expansion method

Chang, Jinhyun ; Kleiven, David ; Melander, Marko ; Akola, Jaakko ; García Lastra, Juan Maria ; Vegge, Tejs
in: Journal of Physics: Condensed Matter, vol: 31, issue: 32

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1088/1361-648X/ab1bbc

 

CLEASE: Implementation of cluster expansion method in atomic simulation environment package

García Lastra, Juan Maria ; Chang, Jin ; Vegge, Tejs
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 257
Presented at:
257th ACS National Meeting and Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2019

 

Density Functional Theory Study of Redox Potential Shifts in LixMnyFe1-yPO4 Battery Electrodes

Loftager, Simon ; Schougaard, Steen Brian ; Vegge, Tejs ; García Lastra, Juan Maria
in: The Journal of Physical Chemistry Part C, vol: 123, issue: 1, pages: 102-109

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b09167

 

Exploiting symmetry to speed up symmetric nudge elastic band calculations

García Lastra, Juan Maria ; Mathiesen, Nicolai Rask ; Vegge, Tejs
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 257
Presented at:
257th ACS National Meeting and Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2019

  PDF

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 J. ; García-Lastra, Juan Maria ; Vegge, Tejs ; Klein, Franziska ; Schür, Annika R. ; Norby, Poul ; Edström, Kristina ; Hahlin, Maria ; Fichtner, Maximilian
in: Journal of Materials Chemistry A, vol: 7, issue: 37, pages: 21244-21253

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1039/c9ta06291b

 

Insight into Compounds with Cu(H2O)62+ Units: New Ideas for Understanding Cu2+ in Tutton Salts

Aramburu, J. A. ; Bhowmik, A. ; García-Lastra, J. M. ; García-Fernández, P. ; Moreno, M.
in: Journal of Physical Chemistry C, vol: 123, issue: 5, pages: 3088-3101

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b10441

 

R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry

Mathiesen, Nicolai Rask ; Jonsson, Hannes ; Vegge, Tejs ; García Lastra, Juan Maria
in: Journal of Chemical Theory and Computation, vol: 15, issue: 5, pages: 3215-3222

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jctc.8b01229

 

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

Tygesen, Alexander S. ; Pandey, Mohnish ; Vegge, Tejs ; Thygesen, Kristian Sommer ; García-Lastra, Juan M.
in: The Journal of Physical Chemistry Part C, vol: 123, issue: 7, pages: 4064-4071

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b11663

 

Tuning the stoichiometry and electrical properties of tantalum oxide thin films

Li, Yang ; Sanna, Simone ; Norrman, Kion ; Christensen, Dennis Valbjørn ; Pedersen, Christian Søndergaard ; García Lastra, Juan Maria ; Traulsen, Marie Lund ; Esposito, Vincenzo ; Pryds, Nini
in: Applied Surface Science, vol: 470, pages: 1071-1074

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1016/j.apsusc.2018.11.153

2018
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Adiabatic and Nonadiabatic Charge Transport in Li-S Batteries

Park, Haesun ; Kumar, Nitin ; Melander, Marko ; Vegge, Tejs ; García Lastra, Juan Maria ; Siegel, Donald Jason
in: Chemistry of Materials, vol: 30, issue: 3, pages: 915-928

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.chemmater.7b04618

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Changing the Usual Interpretation of the Structure and Ground State of Cu2+-Layered Perovskites

Aramburu, J. A. ; García-Fernández, P. ; Mathiesen, N. R. ; García-Lastra, J. M. ; Moreno, M.
in: Journal of Physical Chemistry C, vol: 122, issue: 9, pages: 5071-5082

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.jpcc.8b00608

  PDF

Combined DFT and DEMS investigation of the effect of dopants in secondary zinc‐air batteries

Lysgaard, Steen ; Christensen, Mathias K. ; Hansen, Heine A. ; García Lastra, Juan Maria ; Norby, Poul ; Vegge, Tejs
in: ChemSusChem (Print), vol: 11, issue: 12, pages: 1933-1941

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1002/cssc.201800225

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

Tripkovic, Vladimir ; Hansen, Heine Anton ; García Lastra, Juan Maria ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C, vol: 122, issue: 2, pages: 1135-1147

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.jpcc.7b07660

 

Correction to Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

Melander, Marko ; Jónsson, Elvar Örn ; Mortensen, Jens Jørgen ; Vegge, Tejs ; García Lastra, Juan Maria
in: Journal of Chemical Theory and Computation, vol: 14, issue: 2, pages: 1170

Type: Comment/debate (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.jctc.8b00053

 

Does the breaking of adsorption-energy scaling relations guarantee enhanced electrocatalysis?

Govindarajan, Nitish ; García-Lastra, Juan M. ; Meijer, Evert Jan ; Calle-Vallejo, Federico
in: Current Opinion in Electrochemistry, vol: 8, pages: 110-117

Type: Review (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1016/j.coelec.2018.03.025

  PDF

Frequency- and temperature-dependent dielectric response in hybrid molecular beam epitaxy-grown BaSnO3 films

Nunn, William ; Prakash, Abhinav ; Bhowmik, Arghya ; Haislmaier, Ryan ; Yue, Jin ; García Lastra, Juan Maria ; Jalan, Bharat
in: A P L Materials, vol: 6, issue: 6

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1063/1.5027567

  PDF
 

Novel Methodologies to Model Charge Transport in Metal–Air Batteries

Mathiesen, Nicolai Rask ; Melander, Marko ; Kuisma, Mikael ; García-Fernández, Pablo ; García Lastra, Juan Maria
part of: Metal‐Air Batteries: Fundamentals and Applications, pages: 331-365, 2019, Wiley

Type: Book chapter (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1002/9783527807666.ch12

 

Thermodynamic and Kinetic Limitations for Peroxide and Superoxide Formation in Na-O2 Batteries

Mekonnen, Yedilfana S. ; Christensen, Rune ; García-Lastra, Juan M. ; Vegge, Tejs
in: Journal of Physical Chemistry Letters, vol: 9, issue: 15, pages: 4413-4419

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.jpclett.8b01790

2017
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A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes

Loftager, Simon ; García Lastra, Juan Maria ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 19, pages: 2087-2094

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1039/C6CP06312H

 

Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties

Fu, Qiang ; Halck, Niels Bendtsen ; Hansen, Heine Anton ; García Lastra, Juan Maria ; Vegge, Tejs
in: Chemistry of Materials, vol: 29, issue: 4, pages: 1641-1649

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1021/acs.chemmater.6b04879

  PDF

How covalence breaks adsorption-energy scaling relations and solvation restores them

Vallejo, Federico Calle ; Krabbe, Alexander ; García Lastra, Juan Maria
in: Chemical Science, vol: 8, issue: 1, pages: 124-130

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1039/C6SC02123A

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Jahn-Teller and Non-Jahn-Teller Systems Involving CuF64- Units: Role of the Internal Electric Field in Ba2ZnF6:Cu2+ and Other Insulating Systems

Aramburu, J. A. ; Garcia-Fernandez, P. ; García Lastra, Juan Maria ; Moreno, M.
in: Journal of Physical Chemistry C, vol: 121, issue: 9, pages: 5215-5224

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1021/acs.jpcc.6b11999

  PDF

Large Differences in the Optical Spectrum Associated with the Same Complex: The Effect of the Anisotropy of the Embedding Lattice

Aramburu, José Antonio ; García-Fernández, Pablo ; García Lastra, Juan Maria ; Moreno, Miguel
in: Inorganic Chemistry, vol: 56, issue: 15, pages: 8944-8953

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1021/acs.inorgchem.7b00932

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Lithium-Oxygen Batteries: At a Crossroads?

Vegge, Tejs ; García Lastra, Juan Maria ; Siegel, Donald Jason
in: Current Opinion in Electrochemistry, vol: 6, issue: 1, pages: 100-107

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1016/j.coelec.2017.10.014

2016
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2D vs. 1D Structures at Stepped Si Surfaces and in Organic Molecules

Himpsel, Franz (Invited author) ; García Lastra, Juan Maria ; Rubio, Á. (Invited author) ; Boukahil, Idris (Invited author) ; Qiao, R. (Invited author) ; Erwin, S.C. (Invited author) ; Barke, I. (Invited author)
Presented at:
Pacific Rim Symposium on Surfaces, Coatings and Interfaces

Type: Conference abstract for conference (Peer reviewed)     |     Invited contribution

Status: Published     |    Year: 2016

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A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodes

Loftager, Simon ; García Lastra, Juan Maria ; Vegge, Tejs
in: Journal of Physical Chemistry C, vol: 120, issue: 33, pages: 18355-18364

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jpcc.6b03456

 

A Genuine Jahn-Teller System with Compressed Geometry and Quantum Effects Originating from Zero-Point Motion

Aramburu, José Antonio ; García-Fernández, Pablo ; García Lastra, Juan Maria ; Moreno, Miguel
in: ChemPhysChem, vol: 17, issue: 14, pages: 2146-2156

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1002/cphc.201600206

 

Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics

de Oteyza, Dimas G. ; García Lastra, Juan Maria ; Toma, Francesca M. ; Borghetti, Patrizia ; Floreano, Luca ; Verdini, Alberto ; Cossaro, Albano ; Pho, Toan V. ; Wudl, Fred ; Ortega, J. Enrique
in: The Journal of Physical Chemistry Letters, vol: 7, issue: 1, pages: 90-95

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jpclett.5b02562

  PDF

Electronic Structure of Low-Dimensional Carbon Π-Systems

García Lastra, Juan Maria ; Boukahil, Idris ; Qiao, Ruimin ; Rubio, Angel ; Himpsel, F. J.
in: Journal of Physical Chemistry C, vol: 120, issue: 23, pages: 12362-12368

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jpcc.6b02530

  PDF

Evidence of a Jahn‐Teller impurity in a cubic lattice displaying a compressed geometry

Garcia-Fernandez, P. ; Aramburu, J.A. ; García Lastra, Juan Maria ; Moreno, M.
Presented at:
International Conference on Defects in Insulating Materials (ICDIM 2016)

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2016

 

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

Melander, Marko ; Jónsson, Elvar Örn ; Mortensen, Jens Jørgen ; Vegge, Tejs ; García Lastra, Juan Maria
in: Journal of Chemical Theory and Computation, vol: 12, issue: 11, pages: 5367-5378

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jctc.6b00815

  PDF

Key role of internal electric fields in the properties of ionic materials containing transition‐metal complexes

Aramburu, J.A. ; García Lastra, Juan Maria ; Garcia-Fernandez, P. ; Moreno, M.
Presented at:
International Conference on Defects in Insulating Materials (ICDIM 2016)

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2016

  PDF

Modeling of transport phenomena in battery cathode materials

García Lastra, Juan Maria ; Mekonnen, Yedilfana Setarge ; Loftager, Simon ; Melander, Marko ; Mathiesen, Nikolai Rask ; Christensen, Rune ; Vegge, Tejs
Presented at:
67th Annual Meeting of the International Society of Electrochemistry

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2016

  PDF

Polaronic motion of self-trapped holes in silver halides

García Lastra, Juan Maria ; Garcia-Fernandez, P. ; Loftager, Simon ; Aramburu, J.A. ; Moreno, M.
Presented at:
International Conference on Defects in Insulating Materials (ICDIM 2016)

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2016

  PDF

Quantization of Hall Resistance at the Metallic Interface between an Oxide Insulator and SrTiO3

Trier, Felix ; Prawiroatmodjo, Guenevere E. D. K. ; Zhong, Zhicheng ; Christensen, Dennis Valbjørn ; von Soosten, Merlin ; Bhowmik, Arghya ; García Lastra, Juan Maria ; Chen, Yunzhong ; Jespersen, Thomas Sand ; Pryds, Nini
in: Physical Review Letters, vol: 117

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1103/PhysRevLett.117.096804

  PDF

Stability and Polaronic Motion of Self-Trapped Holes in Silver Halides

Loftager, Simon ; Garcia-Fernandez, P. ; Aramburu, J. A. ; Moreno, M. ; García Lastra, Juan Maria
in: Journal of Physical Chemistry C, vol: 120, issue: 16, pages: 8509-8524

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jpcc.6b01710

2015
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Charge Localization in the Lithium Iron Phosphate Li3Fe2(PO4)3at High Voltages in Lithium-Ion Batteries

Younesi, Reza ; Christiansen, Ane Sælland ; Loftager, Simon ; García Lastra, Juan Maria ; Vegge, Tejs ; Norby, Poul ; Holtappels, Peter
in: ChemSusChem (Print), vol: 8, issue: 19, pages: 3213-3216

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1002/cssc.201500752

  PDF

Design of two-photon molecular tandem architectures for solar cells by ab initio theory

Ørnsø, Kristian Baruël ; García Lastra, Juan Maria ; De La Torre, Gema ; Rubio, Angel ; Thygesen, Kristian Sommer
in: Chemical Science, vol: 6, pages: 3018-3025

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1039/C4SC03835E

 

Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Study

Hu, Qiang ; Colmenares Rausseo, Luis César ; Martinez, Umberto ; Dahl, Paul Inge ; García Lastra, Juan Maria ; Vullum, Per Erik ; Svenum, Ingeborg-Helene ; Vegge, Tejs
in: A C S Applied Materials and Interfaces, vol: 7, issue: 50, pages: 27782–27795

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: https://doi.org/10.1021/acsami.5b08966

  PDF

Role of Li2O2@Li2CO3 Interfaces on Charge Transport in Nonaqueous Li−Air Batteries

Mekonnen, Yedilfana Setarge ; García Lastra, Juan Maria ; Hummelshøj, Jens S. ; Jin, Chengjun ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C, vol: 119, issue: 32, pages: 18066–18073

Type: Journal article (Peer reviewed)

Status: E-pub ahead of print     |    Year: 2015     |    DOI: https://doi.org/10.1021/acs.jpcc.5b04432

2014
 

Asymmetric Response toward Molecular Fluorination in Binary Copper–Phthalocyanine/Pentacene Assemblies

de Oteyza, D. G. ; García Lastra, Juan Maria ; Goiri, E. ; El-Sayed, A. ; Wakayama, Y. ; Ortega, J.E.
in: The Journal of Physical Chemistry Part C, vol: 118, issue: 32, pages: 18626-18630

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1021/jp506151j

  PDF

Bandgap calculations and trends of organometal halide perovskites

Castelli, Ivano Eligio ; García Lastra, Juan Maria ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: A P L Materials, vol: 2, issue: 8

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1063/1.4893495

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Crystal fields of porphyrins and phthalocyanines from polarization-dependent 2p-to-3d multiplets

Johnson, Phillip S. ; García Lastra, Juan Maria ; Kennedy, Colton K. ; Jersett, Nathan J. ; Boukahil, Idris ; Himpsel, F. J. ; Cook, Peter L.
in: Journal of Chemical Physics, vol: 140, issue: 11

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1063/1.4868552

 

Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers

Calle-Vallejo, Federico ; Martinez, Jose I. ; García Lastra, Juan Maria ; Sautet, Philippe ; Loffreda, David
in: Angewandte Chemie International Edition, vol: 53, issue: 32, pages: 8316-8319

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1002/anie.201402958

  PDF

Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations

Ørnsø, Kristian Baruël ; Pedersen, Christian S. ; García Lastra, Juan Maria ; Thygesen, Kristian Sommer
in: Physical Chemistry Chemical Physics

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1039/c4cp01289e

 

Quantifying Local and Cooperative Components in the Ferroelectric Distortion of BaTiO3: Learning from the Off-Center Motion in the MnCl65– Complex Formed in KCl:Mn+

García Lastra, Juan Maria ; García-Fernández, P. ; Calle-Vallejo, F. ; Trueba, A. ; Aramburu, J. A. ; Moreno, M.
in: Inorganic Chemistry, vol: 53, issue: 13, pages: 6534–6543

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1021/ic403032r

 

Sharp Lines Due to Cr3+ and Mn2+ Impurities in Insulators: Going Beyond the Usual Tanabe−Sugano Approach

García Lastra, Juan Maria ; García-Fernández, P. ; Barriuso, M. T. ; Aramburu, J. A. ; Moreno, M.
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 118, issue: 12, pages: 2377-2384

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: https://doi.org/10.1021/jp5010067

2013
 

Colour due to Cr3+ ions in oxides: a study of the model system MgO:Cr3+

Aramburu, J. A. ; Garcia-Fernandez, P. ; García Lastra, Juan Maria ; Barriuso, M. T. ; Moreno, M.
in: Journal of Physics: Condensed Matter, vol: 25, issue: 17, pages: 175501

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1088/0953-8984/25/17/175501

 

Combined DFT and Dems Study On the Role of CO2 Poisoning On the Electronic Conduction and Overpotentials in Li-Air Batteries

Vegge, Tejs ; García Lastra, Juan Maria ; Højberg, Jonathan ; Younesi, Reza ; Mekonnen, Yedilfana Setarge ; Mýrdal, Jón Steinar Garðarsson ; Knudsen, Kristian Bastholm ; Norby, Poul
in: Electrochemical Society. Meeting Abstracts (Online), issue: 9, pages: 412-412
Presented at:
224th Electrochemical Society Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2013

 

Compounds Containing Tetragonal Cu2+ Complexes: Is the dx2–y2–d3z2r2 Gap a Direct Reflection of the Distortion?

García-Fernández, Pablo ; Barriuso, María Teresa ; García Lastra, Juan Maria ; Moreno, Miguel ; Aramburu, José Antonio
in: The Journal of Physical Chemistry Letters, vol: 4, pages: 2385-2390

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1021/jz401227x

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Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

Ørnsø, Kristian Baruël ; García Lastra, Juan Maria ; Thygesen, Kristian Sommer
in: Physical Chemistry Chemical Physics, vol: 15, issue: 44, pages: 19478-19486

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1039/c3cp54050b

 

Cu2+ in Layered Compounds

Aramburu, J. A. ; García Lastra, Juan Maria ; García-Fernández, P. ; Barriuso, M. T. ; Moreno, M.
in: Inorganic Chemistry, vol: 52, issue: 12, pages: 6923–6933

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1021/ic400105z

 

Design of solar cell materials via soft X-ray spectroscopy

Himpsel, F.J. ; Cook, P.L. ; de la Torre, G. ; García Lastra, Juan Maria ; Gonzalez-Moreno, R. ; Guo, J.-H. ; Hamers, R.J. ; Kronawitter, C.X. ; Johnson, P.S. ; Ortega, J.E. ; Pickup, D. ; Ragoussi, M.-E. ; Rogero, C. ; Rubio, A. ; Ruther, R.E. ; Vayssieres, L. ; Yang, W. ; Zegkinoglou, I.
in: Journal of Electron Spectroscopy and Related Phenomena, vol: 190, pages: 2-11

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1016/j.elspec.2012.10.002

 

DFT+U study of polaronic conduction in Li2O2 and Li2CO3

García Lastra, Juan Maria ; Myrdal, J.S.G. ; Christensen, Rune ; Thygesen, K.S. ; Vegge, T.
in: The Journal of Physical Chemistry Part C, vol: 117, issue: 11, pages: 5568-5577

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1021/jp3107809

  PDF

Electronic structure of Fe- vs. Ru-based dye molecules

Johnson, Phillip S. ; Cook, Peter L. ; Zegkinoglou, Ioannis ; García Lastra, Juan Maria ; Rubio, Angel ; Ruther, Rose E. ; Hamers, Robert J. ; Himpsel, F. J.
in: Journal of Chemical Physics, vol: 138, issue: 4, pages: 044709

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1063/1.4788617

 

Influence of axial and peripheral ligands on the electronic structure of titanium phthalocyanines

Pickup, David F. ; García Lastra, Juan Maria ; Rogero, Celia ; Rubio, Angel ; Ortega, J. Enrique ; Zegkinoglou, Ioannis ; Johnson, Phillip S. ; Himpsel, F.J. ; Ballesteros, Beatriz ; Ganivet, Carolina R. ; De La Torre, Gema ; Cook, Peter L. ; De Groot, Frank
in: The Journal of Physical Chemistry Part C, vol: 117, issue: 9, pages: 4410-4420

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1021/jp3117853

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Origin of Small Barriers in Jahn–Teller Systems

Barriuso, M. T. ; Ortiz-Sevilla, B. ; Aramburu, J. A. ; García-Fernández, P. ; García Lastra, Juan Maria ; Moreno, M.
in: Inorganic Chemistry, vol: 52, issue: 16, pages: 9338-9348

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1021/ic4009009

 

Oxygen reduction and evolution at single-metal active sites

Calle-Vallejo, F. ; Martínez, J.I. ; García Lastra, Juan Maria ; Abad, E. ; Koper, M.T.M.
in: Surface Science, vol: 607, pages: 47-53

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1016/j.susc.2012.08.005

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

Castelli, Ivano Eligio ; García Lastra, Juan Maria ; Hüser, Falco ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: New Journal of Physics, vol: 15, issue: 10, pages: 105026

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: https://doi.org/10.1088/1367-2630/15/10/105026

2012
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Insulators containing CuCl4X22- (X=H2O, NH3) units: Origin of the orthorhombic distortion observed only for CuCl4(H2O)22-

García-Fernández, P. ; García Lastra, Juan Maria ; Trueba, A. ; Barriuso, M. T. ; Aramburu, J. A. ; Moreno, M.
in: Physical Review B Condensed Matter, vol: 85, issue: 9, pages: 094110

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1103/PhysRevB.85.094110

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Internal electric fields and color shift in Cr3+-based gemstones

Aramburu, J. A. ; Garcia-Fernandez, P. ; García Lastra, Juan Maria ; Barriuso, M. T. ; Moreno, M.
in: Physical Review B Condensed Matter, vol: 85, issue: 24, pages: 245118

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1103/PhysRevB.85.245118

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Inversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules

de Oteyza, D. G. ; Sakko, A. ; El-Sayed, A. ; Goiri, E. ; Floreano, L. ; Cossaro, A. ; García Lastra, Juan Maria ; Rubio, A. ; Ortega, J. E.
in: Physical Review B Condensed Matter, vol: 86, issue: 7, pages: 075469

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1103/PhysRevB.86.075469

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Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces

Calle-Vallejo, F. ; Martínez, J. I. ; García Lastra, Juan Maria ; Rossmeisl, J. ; Koper, M. T. M.
in: Physical Review Letters, vol: 108, issue: 11, pages: 116103

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1103/PhysRevLett.108.116103

 

Understanding Periodic Dislocations in 2D Supramolecular Crystals: The PFP/Ag(111) Interface

Goiri, E. ; García Lastra, Juan Maria ; Corso, M. ; Adb El-Fattah, Z. M. ; Ortega, J. E. ; de Oteyza, D. G.
in: The Journal of Physical Chemistry Letters, vol: 3, issue: 7, pages: 848-852

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2012     |    DOI: https://doi.org/10.1021/jz300051d

2011
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Communication: Strong excitonic and vibronic effects determine the optical properties of Li₂O₂

García Lastra, Juan Maria ; Bass, J. D. ; Thygesen, Kristian Sommer
in: Journal of Chemical Physics, vol: 135, issue: 12, pages: -

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2011     |    DOI: https://doi.org/10.1063/1.3645544

 

Cr3+-Doped Fluorides and Oxides: Role of Internal Fields and Limitations of the Tanabe–Sugano Approach

Trueba, A. ; García Lastra, Juan Maria ; Garcia-Fernandez, P. ; Aramburu, J.A. ; Barriuso, M.T. ; Moreno, M.
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 115, issue: 46, pages: 13399-13406

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2011     |    DOI: https://doi.org/10.1021/jp207249w

 

Renormalization of Optical Excitations in Molecules near a Metal Surface

García Lastra, Juan Maria ; Thygesen, Kristian Sommer
in: Physical Review Letters, vol: 106, issue: 18, pages: 187402

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2011     |    DOI: https://doi.org/10.1103/PhysRevLett.106.187402

 

Spectrochemical Series and the Dependence of Racah and 10Dq Parameters on the Metal−Ligand Distance: Microscopic Origin

Trueba, A. ; Garcia-Fernandez, P. ; García Lastra, Juan Maria ; Aramburu, J. A. ; Barriuso, M. T. ; Moreno, M.
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 115, issue: 8, pages: 1423-1432

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2011     |    DOI: https://doi.org/10.1021/jp110586e

 

Tailoring the electronic structure of graphene for catalytic and nanoelectronic applications

Vallejo, Federico Calle ; García Lastra, Juan Maria
part of: Proceedings of 2011 International Symposium on Advanced Packaging Materials, 2011
Presented at:
International Symposium on Advanced Packaging Materials

Type: Article in proceedings (Peer reviewed)

Status: Published     |    Year: 2011     |    DOI: https://doi.org/10.1109/ISAPM.2011.6105759

 

Transition metal impurities in fluorides: Role of electronic structure of fluorine on spectroscopic properties

Trueba, A. ; Garcia-Fernandez, P. ; García Lastra, Juan Maria ; Aramburu, J.A. ; Barriuso, M.T. ; Moreno, M.
in: Journal of Fluorine Chemistry, vol: 132, issue: 10, pages: 747-754

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2011     |    DOI: https://doi.org/10.1016/j.jfluchem.2011.05.030

2010
 

Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

García Lastra, Juan Maria ; Cook, P. L. ; Himpsel, F. J. ; Rubio, A.
in: Journal of Chemical Physics, vol: 133, issue: 15

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2010     |    DOI: https://doi.org/10.1063/1.3497188

 

Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

Mowbray, Duncan ; García Lastra, Juan Maria ; Thygesen, Kristian Sommer ; Rubio, A. ; Jacobsen, Karsten Wedel
in: IPPS physica status solidi (b), vol: 247, issue: 11-12, pages: 2678

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2010     |    DOI: https://doi.org/10.1002/pssb.201000171

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Graphene on metals: A van der Waals density functional study

Vanin, Marco ; Mortensen, Jens Jørgen ; Kelkkanen, Kari André ; García Lastra, Juan Maria ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Physical Review B Condensed Matter, vol: 81, issue: 8, pages: 081408

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2010     |    DOI: https://doi.org/10.1103/PhysRevB.81.081408

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Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes

García Lastra, Juan Maria ; Mowbray, Duncan ; Thygesen, Kristian Sommer ; Rubio, A. ; Jacobsen, Karsten Wedel
in: Physical Review B Condensed Matter, vol: 81, issue: 24, pages: 245429

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2010     |    DOI: https://doi.org/10.1103/PhysRevB.81.245429

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Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

Martinez, Jose Ignacio ; García Lastra, Juan Maria ; Lopez, M. J. ; Alonso, J. A.
in: Journal of Chemical Physics, vol: 132, issue: 4, pages: 044314

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2010     |    DOI: https://doi.org/10.1063/1.3300129

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Pressure-induced changes in Cr3+-doped elpasolites and LiCaAlF6: Interpretation of macroscopic data

Trueba, A. , ; García Lastra, Juan Maria ; Aramburu, J. A. ; García-Fernández, P. ; Barriuso, M. T. ; Moreno, M.
in: Physical Review B Condensed Matter, vol: 81, issue: 23, pages: 233104

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2010     |    DOI: https://doi.org/10.1103/PhysRevB.81.233104

 

Trends in Stability of Perovskite Oxides

Calle Vallejo, Federico ; Martinez, Jose Ignacio ; García Lastra, Juan Maria ; Mogensen, Mogens Bjerg ; Rossmeisl, Jan
in: Angewandte Chemie International Edition, vol: 49, issue: 42, pages: 7699-7701

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2010     |    DOI: https://doi.org/10.1002/anie.201002301

2009
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Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces

García Lastra, Juan Maria ; Rostgaard, Carsten ; Rubio, A. ; Thygesen, Kristian Sommer
in: Physical Review B Condensed Matter, vol: 80, issue: 24, pages: 245427

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2009     |    DOI: https://doi.org/10.1103/PhysRevB.80.245427

 

Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping

Mowbray, Duncan ; Martinez, Jose Ignacio ; García Lastra, Juan Maria ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, vol: 113, issue: 28, pages: 12301-12308

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2009     |    DOI: https://doi.org/10.1021/jp904672p