Miguel A L Marques

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 32

Top Topics

Density Functional Theory

Molecularly Imprinted

Machine Learning

Crystal Structure

Top Venues

Inorganic chemistry

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Jonas Jacobs, Hai-Chen Wang, Miguel A L Marques, Ke Xu, Jörn Schmedt Auf der Günne, Stefan G Ebbinghaus
Ruddlesden-Popper Oxyfluorides La 2 Ni 1- x Cu x O 3 F 2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Structure. Inorganic chemistry 63 (13) (2024)
Hai-Chen Wang, Tomáš Rauch, Andres Tellez-Mora, Ludger Wirtz, Aldo H Romero, Miguel A L Marques
Exploring flat-band properties in two-dimensional M 3 QX 7 compounds. Physical chemistry chemical physics : PCCP 26 (32) (2024)
Jonas Jacobs, Hai-Chen Wang, Miguel A L Marques, Stefan G Ebbinghaus
Ruddlesden-Popper Oxyfluorides La 2 Ni 1- x Cu x O 3 F 2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Thermal Stability and Magnetic Properties. Inorganic chemistry 63 (24) (2024)
Jonas Jacobs, Hai-Chen Wang, Miguel A L Marques, Stefan G Ebbinghaus
Ruddlesden-Popper Oxyfluorides La 2 Ni 1- x Cu x O 3 F 2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Thermal Stability and Magnetic Properties. Inorganic chemistry 63 (24) (2024)
Jonas Jacobs, Hai-Chen Wang, Miguel A L Marques, Ke Xu, Jörn Schmedt Auf der Günne, Stefan G Ebbinghaus
Ruddlesden-Popper Oxyfluorides La 2 Ni 1- x Cu x O 3 F 2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Structure. Inorganic chemistry (2024)
Matthew L Evans, Johan Bergsma, Andrius Merkys, Casper Welzel Andersen, Oskar B Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, Rodrigo Domínguez García, Hagen Eckert, Kristjan Eimre, María Elena Fuentes Montero, Adam M Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles Duarte, Jacob Pietryga, Ji Qi, Felipe de Jesús Trejo Carrillo, Antanas Vaitkus, Jusong Yu, Adam Zettel, Pedro Baptista de Castro, Johan Carlsson, Tiago F T Cerqueira, Simon Divilov, Hamidreza Hajiyani, Felix Hanke, Kevin Jose, Corey Oses, Janosh Riebesell, Jonathan Schmidt, Donald Winston, Christen Xie, Xiaoyu Yang, Sara Bonella, Silvana Botti, Stefano Curtarolo, Claudia Draxl, Luis Edmundo Fuentes Cobas, Adam Hospital, Zi-Kui Liu, Miguel A L Marques, Nicola Marzari, Andrew J Morris, Shyue Ping Ong, Modesto Orozco, Kristin Aslaug Persson, Kristian Sommer Thygesen, Christopher M Wolverton, Markus Scheidgen, Cormac Toher, Gareth J Conduit, Giovanni Pizzi, Saulius Gražulis, Gian Marco Rignanese, Rickard Armiento
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital discovery 3 (8) (2024)
Hai-Chen Wang, Tomáš Rauch, Andres Tellez-Mora, Ludger Wirtz, Aldo H Romero, Miguel A L Marques
Exploring flat-band properties in two-dimensional M 3 QX 7 compounds. Physical chemistry chemical physics : PCCP (2024)
Matthew L Evans, Johan Bergsma, Andrius Merkys, Casper Welzel Andersen, Oskar B Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, Rodrigo Domínguez García, Hagen Eckert, Kristjan Eimre, María Elena Fuentes Montero, Adam M Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles Duarte, Jacob Pietryga, Ji Qi, Felipe de Jesús Trejo Carrillo, Antanas Vaitkus, Jusong Yu, Adam Zettel, Pedro Baptista de Castro, Johan Carlsson, Tiago F T Cerqueira, Simon Divilov, Hamidreza Hajiyani, Felix Hanke, Kevin Jose, Corey Oses, Janosh Riebesell, Jonathan Schmidt, Donald Winston, Christen Xie, Xiaoyu Yang, Sara Bonella, Silvana Botti, Stefano Curtarolo, Claudia Draxl, Luis Edmundo Fuentes Cobas, Adam Hospital, Zi-Kui Liu, Miguel A L Marques, Nicola Marzari, Andrew J Morris, Shyue Ping Ong, Modesto Orozco, Kristin Aslaug Persson, Kristian Sommer Thygesen, Christopher M Wolverton, Markus Scheidgen, Cormac Toher, Gareth J Conduit, Giovanni Pizzi, Saulius Gražulis, Gian Marco Rignanese, Rickard Armiento
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital discovery 3 (8) (2024)
Jonas Jacobs, Hai-Chen Wang, Miguel A L Marques, Stefan G Ebbinghaus
Ruddlesden-Popper Oxyfluorides La 2 Ni 1- x Cu x O 3 F 2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Thermal Stability and Magnetic Properties. Inorganic chemistry (2024)
Jonas Jacobs, Hai-Chen Wang, Miguel A L Marques, Ke Xu, Jörn Schmedt Auf der Günne, Stefan G Ebbinghaus
Ruddlesden-Popper Oxyfluorides La 2 Ni 1- x Cu x O 3 F 2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Structure. Inorganic chemistry 63 (13) (2024)
Jonas Jacobs, Hai-Chen Wang, Miguel A L Marques, Stefan G Ebbinghaus
Ruddlesden-Popper Oxyfluorides La 2 Ni 1- x Cu x O 3 F 2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Thermal Stability and Magnetic Properties. Inorganic chemistry 63 (24) (2024)
Jonas Jacobs, Hai-Chen Wang, Miguel A L Marques, Ke Xu, Jörn Schmedt Auf der Günne, Stefan G Ebbinghaus
Ruddlesden-Popper Oxyfluorides La 2 Ni 1- x Cu x O 3 F 2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Structure. Inorganic chemistry 63 (13) (2024)
Tiago F T Cerqueira, Antonio Sanna, Miguel A L Marques
Sampling the Materials Space for Conventional Superconducting Compounds. Advanced materials (Deerfield Beach, Fla.) (2023)
Hai-Chen Wang, Ahmad W Huran, Miguel A L Marques, Muralidhar Nalabothula, Ludger Wirtz, Zachary Romestan, Aldo H Romero
Two-Dimensional Noble Metal Chalcogenides in the Frustrated Snub-Square Lattice. The journal of physical chemistry letters (2023)
Jonathan Schmidt, Hai-Chen Wang, Tiago F T Cerqueira, Silvana Botti, Miguel A L Marques
A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals. Scientific data 9 (1) (2022)
Susi Lehtola, Miguel A L Marques
Meta-Local Density Functionals: A New Rung on Jacob's Ladder. Journal of chemical theory and computation 17 (2) (2021)
Jonathan Schmidt, Love Pettersson, Claudio Verdozzi, Silvana Botti, Miguel A L Marques
Crystal graph attention networks for the prediction of stable materials. Science advances 7 (49) (2021)
Jonas Jacobs, Miguel A L Marques, Hai-Chen Wang, Emil Dieterich, Stefan G Ebbinghaus
Structure, Magnetism, and Thermal Stability of La2NiO2.5F3: A Ruddlesden-Popper Oxyfluoride Crystallizing in Space Group P42/nnm. Inorganic chemistry 60 (17) (2021)
Cesar Jara, Tomáš Rauch, Silvana Botti, Miguel A L Marques, Ariel Norambuena, Raul Coto, J E Castellanos-Águila, Jeronimo R Maze, Francisco Munoz
First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride. The journal of physical chemistry. A 125 (6) (2021)
Tomáš Rauch, Miguel A L Marques, Silvana Botti
Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke-Johnson Exchange-Correlation Potential. Journal of chemical theory and computation 17 (8) (2021)
Lin Sun, Miguel A L Marques, Silvana Botti
Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction. Nature communications 12 (1) (2021)
Ahmad W Huran, Hai-Chen Wang, Alfonso San-Miguel, Miguel A L Marques
Atomically Thin Pythagorean Tilings in Two Dimensions. The journal of physical chemistry letters 12 (20) (2021)
Micael J T Oliveira, Nick Rübner Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano De Gironcoli, Alin M Elena, Alberto García, Víctor Manuel García-Suárez, Luigi Genovese, William P Huhn, Georg Huhs, Sebastian Kokott, Emine Küçükbenli, Ask Hjorth Larsen, Alfio Lazzaro, Irina V Lebedeva, Yingzhou Li, David López-Durán, Pablo López-Tarifa, Martin Lüders, Miguel A L Marques, Jan Minar, Stephan Mohr, Arash A Mostofi, Alan O'Cais, Mike C Payne, Thomas Ruh, Daniel G A Smith, José M Soler, David A Strubbe, Nicolas Tancogne-Dejean, Dominic Tildesley, Marc Torrent, Victor Wen-Zhe Yu
The CECAM electronic structure library and the modular software development paradigm. The Journal of chemical physics 153 (2) (2020)
Pedro Borlido, Jan Doumont, Fabien Tran, Miguel A L Marques, Silvana Botti
Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids. Journal of chemical theory and computation 16 (6) (2020)
Tomáš Rauch, Miguel A L Marques, Silvana Botti
Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials. Journal of chemical theory and computation 16 (4) (2020)
Miglė GrauŽinytė, Silvana Botti, Miguel A L Marques, Stefan Goedecker, José A Flores-Livas
Computational acceleration of prospective dopant discovery in cuprous iodide. Physical chemistry chemical physics : PCCP 21 (35) (2019)
Fabien Tran, Jan Doumont, Peter Blaha, Miguel A L Marques, Silvana Botti, Albert P Bartók
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy. The Journal of chemical physics 151 (16) (2019)
Pedro Borlido, Thorsten Aull, Ahmad W Huran, Fabien Tran, Miguel A L Marques, Silvana Botti
Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids. Journal of chemical theory and computation 15 (9) (2019)
Jonathan Schmidt, Carlos L Benavides-Riveros, Miguel A L Marques
Machine Learning the Physical Nonlocal Exchange-Correlation Functional of Density-Functional Theory. The journal of physical chemistry letters 10 (20) (2019)
Jonathan Schmidt, Liming Chen, Silvana Botti, Miguel A L Marques
Predicting the stability of ternary intermetallics with density functional theory and machine learning. The Journal of chemical physics 148 (24) (2018)
Ahmad W Huran, Conrad Steigemann, Thomas Frauenheim, Bálint Aradi, Miguel A L Marques
Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements. Journal of chemical theory and computation 14 (6) (2018)
Adrián Gómez Pueyo, Miguel A L Marques, Angel Rubio, Alberto Castro
Propagators for the Time-Dependent Kohn-Sham Equations: Multistep, Runge-Kutta, Exponential Runge-Kutta, and Commutator Free Magnus Methods. Journal of chemical theory and computation 14 (6) (2018)