Articoli con mandati relativi all'accesso pubblico - Miguel Alexandre Lopes MarquesUlteriori informazioni
Non disponibili pubblicamente: 20
Predicting the thermodynamic stability of solids combining density functional theory and machine learning
J Schmidt, J Shi, P Borlido, L Chen, S Botti, MAL Marques
Chemistry of Materials 29 (12), 5090-5103, 2017
Mandati: German Research Foundation
Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules
S Körbel, P Boulanger, I Duchemin, X Blase, MAL Marques, S Botti
Journal of chemical theory and computation 10 (9), 3934-3943, 2014
Mandati: European Commission
Advanced Raman spectroscopy of Cs2AgBiBr6 double perovskites and identification of Cs3Bi2Br9 secondary phases
P Pistor, M Meyns, M Guc, HC Wang, MAL Marques, X Alcobé, A Cabot, ...
Scripta Materialia 184, 24-29, 2020
Mandati: Government of Spain
Double perovskites as p-type conducting transparent semiconductors: a high-throughput search
HC Wang, P Pistor, MAL Marques, S Botti
Journal of Materials Chemistry A 7 (24), 14705-14711, 2019
Mandati: German Research Foundation
Predicting the stability of ternary intermetallics with density functional theory and machine learning
J Schmidt, L Chen, S Botti, MAL Marques
The Journal of chemical physics 148 (24), 2018
Mandati: German Research Foundation
Stable hybrid organic–inorganic halide perovskites for photovoltaics from ab initio high-throughput calculations
S Körbel, MAL Marques, S Botti
Journal of Materials Chemistry A 6 (15), 6463-6475, 2018
Mandati: German Research Foundation
Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures
MRG Marques, J Wolff, C Steigemann, MAL Marques
Physical Chemistry Chemical Physics 21 (12), 6506-6516, 2019
Mandati: German Research Foundation
Local hybrid density functional for interfaces
P Borlido, MAL Marques, S Botti
Journal of Chemical Theory and Computation 14 (2), 939-947, 2018
Mandati: German Research Foundation
The ground state of two-dimensional silicon
P Borlido, C Roedl, MAL Marques, S Botti
2D Materials 5 (3), 035010, 2018
Mandati: German Research Foundation
A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites
HC Wang, J Schmidt, S Botti, MAL Marques
Journal of Materials Chemistry A 9 (13), 8501-8513, 2021
Mandati: German Research Foundation
Efficient automatized density-functional tight-binding parametrizations: application to group IV elements
AW Huran, C Steigemann, T Frauenheim, B Aradi, MAL Marques
Journal of Chemical Theory and Computation 14 (6), 2947-2954, 2018
Mandati: German Research Foundation
Structural prediction of two-dimensional materials under strain
P Borlido, C Steigemann, NN Lathiotakis, MAL Marques, S Botti
2D Materials 4 (4), 045009, 2017
Mandati: German Research Foundation, European Commission
Benchmarking the AK13 exchange functional: ionization potentials and electron affinities
TFT Cerqueira, MJT Oliveira, MAL Marques
Journal of Chemical Theory and Computation 10 (12), 5625-5629, 2014
Mandati: National Fund for Scientific Research, Belgium, Fundação para a Ciência e a …
Electronic structure of molecules, surfaces, and molecules on surfaces with the local modified Becke–Johnson exchange–correlation potential
T Rauch, MAL Marques, S Botti
Journal of Chemical Theory and Computation 17 (8), 4746-4755, 2021
Mandati: German Research Foundation, Volkswagen Foundation
Structure, Magnetism, and Thermal Stability of La2NiO2.5F3: A Ruddlesden–Popper Oxyfluoride Crystallizing in Space Group P42/nnm
J Jacobs, MAL Marques, HC Wang, E Dieterich, SG Ebbinghaus
Inorganic Chemistry 60 (17), 13646-13657, 2021
Mandati: US Department of Energy
Novel two-dimensional silicon–carbon binaries by crystal structure prediction
P Borlido, AW Huran, MAL Marques, S Botti
Physical Chemistry Chemical Physics 22 (16), 8442-8449, 2020
Mandati: German Research Foundation, Volkswagen Foundation
Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials
T Rauch, F Munoz, MAL Marques, S Botti
Physical Review B 104 (6), 064105, 2021
Mandati: German Research Foundation, Volkswagen Foundation
Prediction and characterization of graphitic structures at diamond grain boundaries
L Sun, MAL Marques, S Botti
The Journal of Physical Chemistry C 126 (35), 15019-15029, 2022
Mandati: German Research Foundation, Volkswagen Foundation
Point defects in hexagonal silicon
L Sun, MRG Marques, MAL Marques, S Botti
Physical Review Materials 5 (6), 064605, 2021
Mandati: German Research Foundation, European Commission
A global-optimization study of the phase diagram of free-standing hydrogenated two-dimensional silicon
P Borlido, MAL Marques, S Botti
The Journal of Physical Chemistry C 125 (11), 6298-6305, 2021
Mandati: German Research Foundation, Volkswagen Foundation, European Commission
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