List of works - Miguel A. L. Marques

A TDDFT study of the excited states of DNA bases and their assemblies

scientific article published in April 2006

Ab initioangle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory

Atomically Thin Pythagorean Tilings in Two Dimensions

scientific article published in 2021

Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods

article published in 2011

Benchmark calculations for reduced density-matrix functional theory

scientific article published on 01 May 2008

Benchmarking the Starting Points of the GW Approximation for Molecules

scientific article published on 18 December 2012

Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces

scholarly article in Physical Review B, vol. 78 no. 3, July 2008

Computational acceleration of prospective dopant discovery in cuprous iodide

scientific article published on 29 July 2019

Crystal Structure of Cold Compressed Graphite

scientific article published in Physical Review Letters

Density functional theory beyond the linear regime: Validating an adiabatic local density approximation

Detection of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 thin-films

Direct Observation of the Mechanical Properties of Single-Walled Carbon Nanotubes and Their Junctions at the Atomic Level

Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides

scientific article published in Physical Review Letters

Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements

scientific article published on 17 May 2018

Efficient and improved prediction of the band offsets at semiconductorheterojunctions from meta-GGA density functionals: a benchmark study

scientific article published in 2022

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

scientific article published on 01 July 2007

Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation Potential

scientific article published on 09 July 2021

Enhancing the Superconducting Transition Temperature ofBaSi2by Structural Tuning

scientific article published in Physical Review Letters

Excited states dynamics in time-dependent density functional theory

article

Excitonic effects in the optical properties of CdSe nanowires

article published in 2010

First-principles predicted low-energy structures of NaSc(BH4)4

Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity.

scientific article published on October 2010

Generalized Pauli constraints in reduced density matrix functional theory ⬇️

scientific article

High-Pressure Structures of Disilane and Their Superconducting Properties

scientific article published in Physical Review Letters

Insights into colour-tuning of chlorophyll optical response in green plants

scientific article

Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids

scientific article published on 11 August 2019

Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials

scientific article published on 16 March 2020

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

scholarly article by Silvana Botti et al published 27 September 2012 in Physical Review B

Machine Learning the Physical Nonlocal Exchange-Correlation Functional of Density-Functional Theory

scientific article published on 09 October 2019

Machine learning guided high-throughput search of non-oxide garnets

scientific article published in 2023

Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations

scientific article published on 25 July 2011

Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures

scientific article published on 01 March 2019

Novel Structural Motifs in Low Energy Phases ofLiAlH4

scientific article published in Physical Review Letters

Novel phases of lithium-aluminum binaries from first-principles structural search.

scientific article

Novel two-dimensional silicon-carbon binaries by crystal structure prediction

scientific article published on 09 April 2020

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

scientific article published on 01 March 2020

On the Breaking of Carbon Nanotubes under Tension

article published in 2004

On the Use of Neumann's Principle for the Calculation of the Polarizability Tensor of Nanostructures

scientific article published on 01 July 2008

On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

scientific article published on 01 October 2019

On the time evolution of fermionic occupation numbers

scientific article published on 01 July 2019

Optical absorption of the blue fluorescent protein: a first-principles study

scientific article published in September 2005

Optical and magnetic properties of boron fullerenes

scientific article published on 09 April 2009

Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory

scientific article published in December 2009

Predicting the stability of ternary intermetallics with density functional theory and machine learning

scientific article published on 01 June 2018

Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries

scientific article published in 2022

Propagators for the time-dependent Kohn-Sham equations

scientific article published in August 2004

Propagators for the time-dependent Kohn-Sham equations: multistep, Runge-Kutta, exponential Runge-Kutta, and commutator free Magnus methods

scientific article published on 19 April 2018

Publisher's Note: "On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy" [J. Chem. Phys. 151, 161102 (2019)]

scientific article published on 01 December 2019

Raman activity ofsp3carbon allotropes under pressure: A density functional theory study

scholarly article in Physical Review B, vol. 85 no. 15, April 2012

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems ⬇️

scientific article

Research Update: Stable single-phase Zn-rich Cu2ZnSnSe4 through In doping

Simple preconditioning for time-dependent density functional perturbation theory.

scientific article published in July 2011

Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search

Special issue in honor of Eberhard K.U. Gross for his 65th birthday

scientific article published in 2018

Superconducting properties of MgB2 from first principles.

scientific article published on 25 January 2005

Superconductivity in Lithium, Potassium, and Aluminum under Extreme Pressure: A First-Principles Study

scientific article published in Physical Review Letters

Superconductivity in an expanded phase of ZnO: an ab initio study

scholarly article by D Hapiuk et al published 17 April 2015 in New Journal of Physics

Superconductivity in layered binary silicides: A density functional theory study

scholarly article by José A. Flores-Livas et al published 4 November 2011 in Physical Review B

Symmetry-based computational search for novel binary and ternary 2D materials

scientific article published in 2023

The CECAM electronic structure library and the modular software development paradigm

scientific article published on 01 July 2020

The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining

article by Henning Glawe et al published 6 September 2016 in New Journal of Physics

The planar-to-tubular structural transition in boron clusters from optical absorption.

scientific article

The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures

scientific article published in October 2008

Time-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein

scientific article published in Physical Review Letters

Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities

scientific article published in May 2007

Time-dependent density functional theory.

scientific article

Time-dependent density-functional theory

scientific article published on 12 May 2009

Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project

scientific article

Towards a gauge invariant method for molecular chiroptical properties in TDDFT

scientific article published on 14 April 2009

octopus: a tool for the application of time-dependent density functional theory ⬇️

2006 scientific article

p Doping in Expanded Phases of ZnO: An Ab Initio Study

scientific article published in Physical Review Letters

List of works by Miguel A. L. Marques

A TDDFT study of the excited states of DNA bases and their assemblies

Ab initioangle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory

Atomically Thin Pythagorean Tilings in Two Dimensions

Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods

Benchmark calculations for reduced density-matrix functional theory

Benchmarking the Starting Points of the GW Approximation for Molecules

Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces

Computational acceleration of prospective dopant discovery in cuprous iodide

Crystal Structure of Cold Compressed Graphite

Density functional theory beyond the linear regime: Validating an adiabatic local density approximation

Detection of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 thin-films

Direct Observation of the Mechanical Properties of Single-Walled Carbon Nanotubes and Their Junctions at the Atomic Level

Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides

Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements

Efficient and improved prediction of the band offsets at semiconductorheterojunctions from meta-GGA density functionals: a benchmark study

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation Potential

Enhancing the Superconducting Transition Temperature ofBaSi2by Structural Tuning

Excited states dynamics in time-dependent density functional theory

Excitonic effects in the optical properties of CdSe nanowires

First-principles predicted low-energy structures of NaSc(BH4)4

Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity.

Generalized Pauli constraints in reduced density matrix functional theory ⬇️

High-Pressure Structures of Disilane and Their Superconducting Properties

Insights into colour-tuning of chlorophyll optical response in green plants

Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids

Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

Machine Learning the Physical Nonlocal Exchange-Correlation Functional of Density-Functional Theory

Machine learning guided high-throughput search of non-oxide garnets

Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations

Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures

Novel Structural Motifs in Low Energy Phases ofLiAlH4

Novel phases of lithium-aluminum binaries from first-principles structural search.

Novel two-dimensional silicon-carbon binaries by crystal structure prediction

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

On the Breaking of Carbon Nanotubes under Tension

On the Use of Neumann's Principle for the Calculation of the Polarizability Tensor of Nanostructures

On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

On the time evolution of fermionic occupation numbers

Optical absorption of the blue fluorescent protein: a first-principles study

Optical and magnetic properties of boron fullerenes

Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory

Predicting the stability of ternary intermetallics with density functional theory and machine learning

Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries

Propagators for the time-dependent Kohn-Sham equations

Propagators for the time-dependent Kohn-Sham equations: multistep, Runge-Kutta, exponential Runge-Kutta, and commutator free Magnus methods

Publisher's Note: "On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy" [J. Chem. Phys. 151, 161102 (2019)]

Raman activity ofsp3carbon allotropes under pressure: A density functional theory study

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems ⬇️

Research Update: Stable single-phase Zn-rich Cu2ZnSnSe4 through In doping

Simple preconditioning for time-dependent density functional perturbation theory.

Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search

Special issue in honor of Eberhard K.U. Gross for his 65th birthday

Superconducting properties of MgB2 from first principles.

Superconductivity in Lithium, Potassium, and Aluminum under Extreme Pressure: A First-Principles Study

Superconductivity in an expanded phase of ZnO: an ab initio study

Superconductivity in layered binary silicides: A density functional theory study

Symmetry-based computational search for novel binary and ternary 2D materials

The CECAM electronic structure library and the modular software development paradigm

The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining

The planar-to-tubular structural transition in boron clusters from optical absorption.

The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures

Time-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein

Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities

Time-dependent density functional theory.

Time-dependent density-functional theory

Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project

Towards a gauge invariant method for molecular chiroptical properties in TDDFT

octopus: a tool for the application of time-dependent density functional theory ⬇️

p Doping in Expanded Phases of ZnO: An Ab Initio Study