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List of works by Ángel Rubio Secades

13C NMR investigation of carbon nanotubes and derivatives

A Dynamic Landscape from Femtoseconds to Minutes for Excess Electrons at Ice−Metal Interfaces

A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems ⬇️

scientific article

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

scientific article published in April 2006

A combined photoemission and ab initio study of the electronic structure of (6,4)/(6,5) enriched single wall carbon nanotubes

A molecular dynamics study of water nucleation using the TIP4P/2005 model

article

A proposed family of variationally correlated first-order density matrices for spin-polarized three-electron model atoms

A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

scientific article published on 19 November 2013

Ab Initio Cluster Approach for High Harmonic Generation in Liquids

scientific article published on 14 June 2022

Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

scientific article published on 9 January 2018

Ab Initio Simulation of Attosecond Transient Absorption Spectroscopy in Two-Dimensional Materials

Ab initio Modelling of Plasmons in Metal-semiconductor Bilayer Transition-metal Dichalcogenide Heterostructures

Ab initio calculations of the lattice dynamics of boron nitride nanotubes

scientific article from 2003

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation

scientific article published in August 2009

Ab initio structural, elastic, and vibrational properties of carbon nanotubes

scientific article

Ab initio study of the optical absorption and wave-vector-dependent dielectric response of graphite

article

Ab initioSimulation of Helium-Ion Microscopy Images: The Case of Suspended Graphene

scientific article published in Physical Review Letters

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

Ab initiomolecular dynamics on the electronic Boltzmann equilibrium distribution

article

Ab initionanoplasmonics: The impact of atomic structure ⬇️

scholarly article in Physical Review B, vol. 90 no. 16, October 2014

Ab initiostudy of the dielectric response of crystalline ropes of metallic single-walled carbon nanotubes: Tube-diameter and helicity effects

article

Absorption of BN nanotubes under the influence of a perpendicular electric field

Absorption spectra of 4-nitrophenolate ions measured in vacuo and in solution

scientific article

Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy

scientific article published in 2023

Accurate band mapping via photoemission from thin films

scholarly article in Physical Review B, vol. 69 no. 11, March 2004

Adsorption Conformation and Lateral Registry of Cobalt Porphine on Cu(111)

scholarly article by Martin Schwarz et al published 6 February 2018 in Journal of Physical Chemistry C

Adsorption and electronic excitation of biphenyl onSi(100): A theoretical STM analysis

scholarly article in Physical Review B, vol. 75 no. 4, January 2007

Advanced correlation functionals: application to bulk materials and localized systems.

scientific article published on 12 October 2007

All-optical nonequilibrium pathway to stabilising magnetic Weyl semimetals in pyrochlore iridates

scientific article published in Nature Communications

An issue dedicated to the Ψk Volker Heine Young Investigator Award*

Anderson Localization in Carbon Nanotubes: Defect Density and Temperature Effects

scientific article published in Physical Review Letters

Anderson localization regime in carbon nanotubes: size dependent properties

Angle-resolved photoemission study of the graphite intercalation compoundKC8: A key to graphene

scholarly article in Physical Review B, vol. 80 no. 7, August 2009

Anisotropic excitonic effects in the energy loss function of hexagonal boron nitride

scholarly article in Physical Review B, vol. 83 no. 8, February 2011

Anisotropy Effects on the Plasmonic Response of Nanoparticle Dimers.

scientific article published on 6 May 2015

Anisotropy and Interplane Interactions in the Dielectric Response of Graphite

scientific article published in Physical Review Letters

Anomalous Quasiparticle Lifetime in Graphite: Band Structure Effects

scientific article published in Physical Review Letters

Anomalous anisotropic exciton temperature dependence in rutile TiO2

scholarly article in Physical Review B, vol. 96 no. 4, July 2017

Anomalous insulator-metal transition in boron nitride-graphene hybrid atomic layers

scholarly article in Physical Review B, vol. 86 no. 7, August 2012

Application of the Real-Time Time-Dependent Density Functional Theory to Excited-State Dynamics of Molecules and 2D Materials

Are there really cooper pairs and persistent currents in aromatic molecules?

Artificially Stacked Atomic Layers: Toward New van der Waals Solids

article published in 2012

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

article

Asymptotics of the Dispersion Interaction: Analytic Benchmarks for van der Waals Energy Functionals

scientific article (publication date: 22 February 2006)

Atomic and electronic properties of quasi-one-dimensional MOS2 nanowires

scientific article published in January 2013

Atomic structure of the3×3phase of silicene on Ag(111) ⬇️

scholarly article in Physical Review B, vol. 90 no. 3, July 2014

Atomic-like high-harmonic generation from two-dimensional materials

scientific article published on 16 February 2018

Atomistic simulation of the laser induced damage in single wall carbon nanotubes: Diameter and chirality dependence

Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry ⬇️

scientific article

Attosecond control of dissociative ionization of O2molecules

Attosecond magnetization dynamics in non-magnetic materials driven by intense femtosecond lasers

scientific article published in 2023

Attosecond optical-field-enhanced carrier injection into the GaAs conduction band

Attosecond screening dynamics mediated by electron localization in transition metals

scientific article published in 2019

Author Correction: Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions

scientific article published on 04 August 2020

Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids

scientific article published on July 2010

Benchmark ofGWmethods for azabenzenes

scholarly article in Physical Review B, vol. 86 no. 24, December 2012

Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference

scientific article published on 01 December 2019

BilayerSnS2: Tunable stacking sequence by charging and loading pressure ⬇️

scholarly article in Physical Review B, vol. 93 no. 12, March 2016

Bimodal supramolecular functionalization of carbon nanotubes triggered by covalent bond formation

scientific article published on 4 November 2016

Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory

scientific article published on 3 April 2013

Boron Quasicrystals and Boron Nanotubes: Ab Initio Study of Various B96 Isomers

Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra

scientific article published in Physical Review Letters

Calculation of the optical spectrum of the Ti8C12 and V8C12 Met-Cars

article by J.I. Martínez et al published November 2004 in Chemical Physics Letters

Can Cooper pairs in benzene lead to Efimov states?

Can photo excitations heal defects in carbon nanotubes?

Carbon nanotubes as heat dissipaters in microelectronics

scientific article published in May 2013

Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems ⬇️

scientific article

Cavity quantum-electrodynamical polaritonically enhanced electron-phonon coupling and its influence on superconductivity

scientific article published on 30 November 2018

Challenges in truncating the hierarchy of time-dependent reduced density matrices equations

scholarly article in Physical Review B, vol. 85 no. 23, June 2012

Change in analytic structure of first-order density matrix as a functional of electron density due to inter-particle correlation: a two-electron model example

article

Channeling of charge carrier plasmons in carbon nanotubes

scholarly article in Physical Review B, vol. 85 no. 8, February 2012

Chapter 10 Time-dependent transport phenomena

Charge transfer in time-dependent density-functional theory via spin-symmetry breaking

Charge-Transfer Plasmon Polaritons at Graphene/α-RuCl3 Interfaces

scientific article published on 09 November 2020

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

Coherent Ultrafast Charge Transfer in an Organic Photovoltaic Blend

Conference paper

Coherent quantum switch driven by optimized laser pulses

Coherent ultrafast charge transfer in an organic photovoltaic blend

scientific article published in Science

Coherent ultrafast charge transfer in an organic photovoltaic blend

conference paper published in 2014

Combined experimental andab initiostudy of the electronic structure of narrow-diameter single-wall carbon nanotubes with predominant (6,4),(6,5) chirality

scholarly article in Physical Review B, vol. 82 no. 12, September 2010

Comment on “Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency”

scientific article published in Physical Review Letters

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

article by J. M. García-Lastra et al published 21 October 2010 in Journal of Chemical Physics

Communications: Nanomagnetic shielding: High-resolution NMR in carbon allotropes

scientific article published on 01 January 2010

Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2 ⬇️

Computing C1 s X-ray Absorption for Single-Walled Carbon Nanotubes with Distinct Electronic Type

article published in 2011

Conditional Born–Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine

article

Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics

scientific article published on 09 November 2021

Conductance of Sidewall-Functionalized Carbon Nanotubes: Universal Dependence on Adsorption Sites

scientific article published on 5 December 2008

Confined linear carbon chains as a route to bulk carbyne ⬇️

ConservingGWscheme for nonequilibrium quantum transport in molecular contacts

scientific article published on 18 March 2008

Controlling heat and particle currents in nanodevices by quantum observation

Copper-phthalocyanine based metal-organic interfaces: the effect of fluorination, the substrate, and its symmetry

scientific article published on December 2010

Correlated electron-nuclear dynamics with conditional wave functions ⬇️

scientific article published on 21 August 2014

Correlated electronic phases in twisted bilayer transition metal dichalcogenides

scientific article published on 22 June 2020

Correlation effects in the optical spectra of porphyrin oligomer chains: Exciton confinement and length dependence ⬇️

scientific article published on January 14, 2013

Coulomb explosion of deuterium cationic clusters

Coupling of excitons and defect states in boron-nitride nanostructures

scholarly article by C. Attaccalite et al published 29 April 2011 in Physical Review B

Covalent C-N Bond Formation through a Surface Catalyzed Thermal Cyclodehydrogenation

scientific article published on 12 February 2020

Creating stable Floquet-Weyl semimetals by laser-driving of 3D Dirac materials ⬇️

scientific article

Cross-Conjugation vs. Linear Conjugation in Donor-Bridge-Acceptor Nitrophenol Chromophores

article published in 2014

Customized Electronic Coupling in Self-Assembled Donorâ Acceptor Nanostructures

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

Density functional theory study of theα−γphase transition in cerium: Role of electron correlation andf-orbital localization

scholarly article by Marco Casadei et al published 29 February 2016 in Physical Review B

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators

article by Myrta Grüning et al published 21 April 2006 in Journal of Chemical Physics

Density-Functional Theory forf-Electron Systems: Theα−γPhase Transition in Cerium

scientific article published in Physical Review Letters

Density-matrix theory for the ground state of spin-compensated harmonically confined two-electron model atoms with general interparticle repulsion

Design of solar cell materials via soft X-ray spectroscopy

scholarly article by Franz Himpsel et al published October 2013 in Journal of Electron Spectroscopy and Related Phenomena

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

scientific article published on 4 March 2015

Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

scientific article published on 4 October 2010

Dielectric screening in two-dimensional insulators: Implications for excitonic and impurity states in graphane

scholarly article in Physical Review B, vol. 84 no. 8, August 2011

Differential virial theorem in relation to a sum rule for the exchange-correlation force in density-functional theory

scientific article published in November 2005

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

Direct imaging of covalent bond structure in single-molecule chemical reactions.

scientific article published on 30 May 2013

Disentangling Vacancy Oxidation on Metallicity-Sorted Carbon Nanotubes ⬇️

Doped Graphene as Tunable Electron−Phonon Coupling Material

Doped Graphene as Tunable Electron−Phonon Coupling Material

article published in 2010

Double-Bond versus Triple-Bond Bridges: Does it Matter for the Charge-Transfer Absorption by Donor-Acceptor Chromophores?

Dynamical Processes in Open Quantum Systems from a TDDFT Perspective: Resonances and Electron Photoemission

scientific article published on 10 April 2015

Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory

scientific article

Effect of a Single Water Molecule on the Electronic Absorption by o- and p-Nitrophenolate: A Shift to the Red or to the Blue?

scientific article published on 9 November 2015

Effect of many modes on self-polarization and photochemical suppression in cavities

scientific article published on 01 September 2020

Effect of spatial nonlocality on the density functional band gap

scholarly article in Physical Review B, vol. 74 no. 16, October 2006

Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT ⬇️

Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory

scientific article published on 28 August 2008

Efficient gate-tunable light-emitting device made of defective boron nitride nanotubes: from ultraviolet to the visible

scientific article published on January 2013

Elastic Properties of C andBxCyNzComposite Nanotubes

scientific article published on 18 May 1998

Electrical transport in carbon nanotubes: Role of disorder and helical symmetries

scholarly article in Physical Review B, vol. 69 no. 12, March 2004

Electron linewidths of wide-gap insulators: Excitonic effects inLiF

article

Electron-electron correlation in graphite: a combined angle-resolved photoemission and first-principles study

scientific article published on 22 January 2008

Electron-phonon-driven three-dimensional metallicity in an insulating cuprate

scientific article published on 11 March 2020

Electronic States in a Finite Carbon Nanotube: A One-Dimensional Quantum Box

scientific article published in Physical Review Letters

Electronic and crystallographic structure of apatites

scholarly article in Physical Review B, vol. 67 no. 13, April 2003

Electronic and magnetic properties of NiS2, NiSSe and NiSe2 by a combination of theoretical methods

Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne

Electronic excitations: density-functional versus many-body Green’s-function approaches

scientific article

Electronic non-adiabatic dynamics in enhanced ionization of isotopologues of hydrogen molecular ions from the exact factorization perspective

scientific article published on 9 March 2017

Electronic properties of molecular solids: the peculiar case of solid picene

Electronic structure and electron-phonon coupling of doped graphene layers inKC8

scholarly article in Physical Review B, vol. 79 no. 20, May 2009

Electronic structure and excitations in oligoacenes from ab initio calculations

article published in 2006

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

scientific article published in January 2013

Electronic structure of silicene on Ag(111): Strong hybridization effects

scholarly article in Physical Review B, vol. 88 no. 3, July 2013

Ellipticity dependence of high-harmonic generation in solids originating from coupled intraband and interband dynamics

scientific article published on 29 September 2017

Emergent elemental two-dimensional materials beyond graphene

Engineering Photophenomena in Large, 3D Structures Composed of Self-Assembled van der Waals Heterostructure Flakes

Engineering quantum materials with chiral optical cavities

scientific article published on 09 November 2020

Enhanced excitonic effects in the energy loss spectra of LiF and Ar at large momentum transfer

Enhanced thermoelectric properties in hybrid graphene/boron nitride nanoribbons

scholarly article by Kaike Yang et al published 16 July 2012 in Physical Review B

Enhancing and controlling single-atom high-harmonic generation spectra: a time-dependent density-functional scheme

Erratum to: Introduction to the Physics of Silicene and other 2D Materials

scientific article

Evidence of a low compressibility carbon nitride with defect-zincblende structure

article

Exact Coulomb cutoff technique for supercell calculations

scholarly article in Physical Review B, vol. 73 no. 20, May 2006

Exact Kohn-Sham potential of strongly correlated finite systems

scientific article published in December 2009

Exact correlated kinetic energy related to the electron density for two-electron model atoms with harmonic confinement

Exact functionals for correlated electron–photon systems

Exact maps in density functional theory for lattice models ⬇️

Exact time evolution of the pair distribution function for an entangled two-electron initial state

Excited states dynamics in time-dependent density functional theory

article

Excited states of the green fluorescent protein chromophore: Performance of ab initio and semi-empirical methods

article published in 2011

Exciton control in a room temperature bulk semiconductor with coherent strain pulses

scientific article published on 29 November 2019

Exciton dispersion in molecular solids

scientific article

Excitonic effects in solids described by time-dependent density-functional theory

scientific article published on 25 January 2002

Excitons in Boron Nitride Nanotubes: Dimensionality Effects

scientific article published in Physical Review Letters

Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene

article by Pierluigi Cudazzo et al published 7 November 2012 in Physical Review B

Fast Electron Transfer Kinetics on Multiwalled Carbon Nanotube Microbundle Electrodes

article

Femtosecond exciton dynamics in WSe2 optical waveguides

scientific article published on 16 July 2020

Femtosecond laser pulse shaping for enhanced ionization

Fermi Gap Stabilization of an Incommensurate Two-Dimensional Superstructure

scientific article published in Physical Review Letters

Fermi velocity renormalization in doped graphene

Fingerprints of bonding motifs in DNA duplexes of adenine and thymine revealed from circular dichroism: synchrotron radiation experiments and TDDFT calculations.

scientific article

First-principles calculations of hot-electron lifetimes in metals

article by I. Campillo et al published 15 May 2000 in Physical Review B

First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory ⬇️

scholarly article in Physical Review B, vol. 90 no. 8, August 2014

First-principles description of correlation effects in layered materials.

scientific article published on 5 April 2006

First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory

scientific article published in June 2018

First-principles simulations of chemical reactions in an HCl molecule embedded inside a C or BN nanotube induced by ultrafast laser pulses

scientific article published on 7 December 2010

Force balance approach for advanced approximations in density functional theories

scientific article published on 01 October 2019

Formation and electronic properties ofBC3single-wall nanotubes upon boron substitution of carbon nanotubes

scholarly article in Physical Review B, vol. 69 no. 24, June 2004

Four electrons interacting pairwise in the limit of infinitesimal confining potentials: Especially the quintet spin state

Frenkel versus charge-transfer exciton dispersion in molecular crystals

scholarly article in Physical Review B, vol. 88 no. 19, November 2013

Frequency-Dependent Sternheimer Linear-Response Formalism for Strongly Coupled Light–Matter Systems

scientific article published on 08 June 2022

Frequency-dependent electrical transport in carbon nanotubes

scholarly article in Physical Review B, vol. 64 no. 20, October 2001

From a quantum-electrodynamical light–matter description to novel spectroscopies

Förster-Induced Energy Transfer in Functionalized Graphene

scientific article published on 7 April 2014

Generation and Evolution of Spin-, Valley-, and Layer-Polarized Excited Carriers in Inversion-Symmetric WSe_{2}. ⬇️

scientific article published on 30 December 2016

Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene

scholarly article by M E Dávila et al published 9 September 2014 in New Journal of Physics

Gold and Methane: A Noble Combination for Delicate Oxidation

High-energy collective electronic excitations in layered transition-metal dichalcogenides

scholarly article in Physical Review B, vol. 90 no. 12, September 2014

High-harmonic generation from spin-polarised defects in solids

scientific article published on 31 January 2020

High-pressure phases of group-IV, III–V, and II–VI compounds

scientific article published on 7 July 2003

Hole Dynamics in Noble Metals

scientific article published in Physical Review Letters

Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

scholarly article in Physical Review B, vol. 79 no. 19, May 2009

Hydrogenation of C60in Peapods: Physical Chemistry in Nano Vessels

scholarly article by Edy Abou-Hamad et al published 21 May 2009 in Journal of Physical Chemistry C

Identification of structural motifs as tunneling two-level systems in amorphous alumina at low temperatures ⬇️

scholarly article in Physical Review B, vol. 90 no. 22, December 2014

Imaging single-molecule reaction intermediates stabilized by surface dissipation and entropy

scientific article

Impact of the Electronic Band Structure in High-Harmonic Generation Spectra of Solids ⬇️

scientific article published on 24 February 2017

Inelastic Lifetimes of Hot Electrons in Real Metals

scientific article published in Physical Review Letters

Influence of Axial and Peripheral Ligands on the Electronic Structure of Titanium Phthalocyanines

scientific article published on 20 February 2013

Influence of S and P Doping in a Graphene Sheet

Influence of packing on the vibrational properties of infinite and finite bundles of carbon nanotubes

article

Infrared plasmons propagate through a hyperbolic nodal metal

scientific article published in 2022

Initial stage of quasiparticle decay in fermionic systems

scholarly article in Physical Review B, vol. 87 no. 12, March 2013

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

scientific article

Instantaneous band gap collapse in photoexcited monoclinic VO2 due to photocarrier doping ⬇️

scientific article published on 17 November 2014

Interaction of Molecular and Atomic Hydrogen With Single-Wall Carbon Nanotubes

Interaction of molecular and atomic hydrogen with (5,5) and (6,6) single-wall carbon nanotubes

article by J. S. Arellano et al published August 2002 in Journal of Chemical Physics

Interface and bulk effects in the attenuation of low-energy electrons throughCaF2thin films

scholarly article in Physical Review B, vol. 58 no. 4, July 1998

Interplay between structure and electronic properties of layered transition-metal dichalcogenides: Comparing the loss function of1Tand2Hpolymorphs

scholarly article in Physical Review B, vol. 90 no. 20, November 2014

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

scholarly article in Physical Review B, vol. 86 no. 7, August 2012

Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space ⬇️

scientific article published in December 2015

Large area planar stanene epitaxially grown on Ag(1 1 1)

Laser-induced control of (multichannel) intracluster reactions

scholarly article in European Physical Journal D, vol. 28 no. 2, February 2004

Laser-induced preferential dehydrogenation of graphane

scholarly article in Physical Review B, vol. 85 no. 20, May 2012

Layered Insulator/Molecule/Metal Heterostructures with Molecular Functionality through Porphyrin Intercalation

scientific article published on 2 March 2018

Level alignment of a prototypical photocatalytic system: methanol on TiO2(110).

scientific article published on 26 July 2013

Lifetime ofdholes at Cu surfaces: Theory and experiment

scholarly article in Physical Review B, vol. 64 no. 8, August 2001

Lifetimes and mean-free paths of hot electrons in the alkali metals

scholarly article in Physical Review B, vol. 64 no. 19, October 2001

Light–matter interaction in the long-wavelength limit: no ground-state without dipole self-energy

Local Berry curvature signatures in dichroic angle-resolved photoelectron spectroscopy from two-dimensional materials

scientific article published on 28 February 2020

Local adsorption structure and bonding of porphine on Cu(111) before and after self-metalation

scientific article published on 7 March 2019

Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations ⬇️

Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

Local-field effects on the plasmon dispersion of two-dimensional transition metal dichalcogenides

Long-lived oscillatory incoherent electron dynamics in molecules:trans-polyacetylene oligomers

article

Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory

scholarly article in Physical Review B, vol. 69 no. 15, April 2004

Loss spectroscopy of molecular solids: combining experiment and theory

Many-Body Effects in the Excitation Spectrum of a Defect in SiC

scientific article

Mechanically interlocked single-wall carbon nanotubes

scientific article published on 11 April 2014

Metallicity retained by covalent functionalization of graphene with phenyl groups

scientific article

Microscopic investigation of laser-induced structural changes in single-wall carbon nanotubes

scholarly article in Physical Review B, vol. 75 no. 12, March 2007

Modeling electron dynamics coupled to continuum states in finite volumes with absorbing boundaries ⬇️

article

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

scientific article published on 22 June 2010

Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory

scholarly article in Physical Review B, vol. 96 no. 11, September 2017

Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene ⬇️

Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry

scientific article published on 12 March 2019

Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics

scientific article published in April 2009

Modifying the Interlayer Interaction in Layered Materials with an Intense IR Laser

scientific article published in Physical Review Letters

Molecular Dynamics and Phase Transition in One-Dimensional Crystal of C60 Encapsulated Inside Single Wall Carbon Nanotubes

article

Momentum density and spatial form of correlated density matrix in model two-electron atoms with harmonic confinement

article

Momentum-Resolved View of Electron-Phonon Coupling in Multilayer WSe_{2}.

scientific article published on 21 July 2017

Monitoring Electron-Photon Dressing in WSe2. ⬇️

scientific article

Multiple-orbital effects in laser-induced electron diffraction of aligned molecules

scientific article published on 2 October 2018

Nanoscale patchworks

Negative plasmon dispersion in 2H-NbS2beyond the charge-density-wave interpretation ⬇️

Negative refraction in hyperbolic hetero-bicrystals

scientific article published on 31 March 2023

New perspectives of the weighted spin-density approximation: gradient corrections and the valence-only approach

Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small molecules

article

Nonadiabatic Electron Dynamics in Tunneling Junctions: Lattice Exchange-Correlation Potential

scientific article published on 06 December 2019

Nonadiabatic and Time-Resolved Photoelectron Spectroscopy for Molecular Systems ⬇️

Noncovalent Dimerization after Enediyne Cyclization on Au(111).

scientific article

Nonequilibrium GW approach to quantum transport in nano-scale contacts

scientific article published in March 2007

Nonlinear phenomena in time-dependent density-functional theory: What Rabi oscillations can teach us

scholarly article in Physical Review B, vol. 84 no. 7, August 2011

Nonlocal approximation to the exchange and kinetic energy functionals: Application to metallic clusters

article published in 1993

Nonlocal exchange and kinetic energy density functionals with correct asymptotic behavior for electronic systems

Nonlocal exchange and kinetic-energy density functionals for electronic systems

Nonlocally sensing the magnetic states of nanoscale antiferromagnets with an atomic spin sensor

scientific article published on 26 May 2017

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 Combination of TDDFT with Molecular Dynamics: New Developments

On the Exciton Coupling between Two Chlorophyll Pigments in the Absence of a Protein Environment: Intrinsic Effects Revealed by Theory and Experiment

scientific article published on 13 April 2016

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 effect of a single solvent molecule on the charge-transfer band of a donor-acceptor anion

scientific article published on 29 April 2013

On the intrinsic optical absorptions by tetrathiafulvalene radical cations and isomers

One-dimensional flat bands in twisted bilayer germanium selenide

scientific article published on 28 February 2020

Optical Properties of Nanostructures from Time-Dependent Density Functional Theory

Optical absorption and electron energy loss spectra of carbon and boron nitride nanotubes: a first-principles approach

article by A.G. Marinopoulos et al published May 2004 in Applied Physics A

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

scientific article published in September 2005

Optical and Loss Spectra of Carbon Nanotubes: Depolarization Effects and Intertube Interactions

scientific article published in Physical Review Letters

Optical field terahertz amplitude modulation by graphene nanoribbons

scientific article published on 30 October 2015

Optical saturation driven by exciton confinement in molecular chains: a time-dependent density-functional theory approach

scientific article published on 24 September 2008

Optimal Control of Quantum Rings by Terahertz Laser Pulses

scientific article published in Physical Review Letters

Optimal control of high-harmonic generation by intense few-cycle pulses ⬇️

article

Optimal laser control of double quantum dots

scholarly article in Physical Review B, vol. 77 no. 8, February 2008

Optimal thermoelectric figure of merit of Si/Ge core-shell nanowires

Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory. ⬇️

scientific article published on 24 August 2015

Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals? ⬇️

scientific article published on August 2015

PFO-BPy solubilizers for SWNTs: Modelling of polymers from oligomers ⬇️

Patching and Tearing Single-Wall Carbon-Nanotube Ropes into Multiwall Carbon Nanotubes

scientific article published in Physical Review Letters

Performance of Nonlocal Optics When Applied to Plasmonic Nanostructures

Persistent currents in carbon nanotube based rings

scholarly article in Physical Review B, vol. 67 no. 16, April 2003

Phase Separation of Carbon Nanotubes and Turbostratic Graphite Using a Functional Organic Polymer

Phonon Driven Floquet Matter.

scientific article published on 23 January 2018

Phonon and plasmon excitation in inelastic electron tunneling spectroscopy of graphite

scholarly article in Physical Review B, vol. 69 no. 12, March 2004

Phonon softening and direct to indirect band gap crossover in strained single-layer MoSe2

article by S. Horzum et al published 14 March 2013 in Physical Review B

Phonon surface mapping of graphite: Disentangling quasi-degenerate phonon dispersions

article

Phonon-driven spin-Floquet magneto-valleytronics in MoS2.

scientific article published on 12 February 2018

Photo-induced strengthening of weak bonding in noble gas dimers

article published in 2014

Photoabsorption spectra of Ti8C12 metallocarbohedrynes: Theoretical spectroscopy within time-dependent density functional theory

scientific article published on 01 August 2006

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

scientific article published in December 2009

Photodesorption of oxygen from carbon nanotubes

scholarly article in Physical Review B, vol. 70 no. 23, December 2004

Photoexcitation of a light-harvesting supramolecular triad: a time-dependent DFT study

scientific article published in April 2009

Photoinduced Absorption within Single-Walled Carbon Nanotube Systems ⬇️

Photoinduced C-C reactions on insulators toward photolithography of graphene nanoarchitectures

scientific article

Physical meaning of the natural orbitals: Analysis of exactly solvable models

Plasmon dispersion in layered transition-metal dichalcogenides

scholarly article in Physical Review B, vol. 86 no. 7, August 2012

Plasmon dispersion in molecular solids: Picene and potassium-doped picene

scholarly article in Physical Review B, vol. 84 no. 15, October 2011

Plasmonic excitations in noble metals: The case of Ag

scholarly article in Physical Review B, vol. 61 no. 12, March 2000

Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties

scientific article published on 29 December 2020

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

scientific article published on 21 December 2009

Polarization-state-resolved high-harmonic spectroscopy of solids

scientific article published on 21 March 2019

Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions

scientific article published on 20 March 2020

Polyyne electronic and vibrational properties under environmental interactions

article

Potassium-intercalated single-wall carbon nanotube bundles: Archetypes for semiconductor/metal hybrid systems

scholarly article in Physical Review B, vol. 79 no. 19, May 2009

Pressure and temperature dependence of the Raman phonons in isotopic γ-CuI

scholarly article in Physical Review B, vol. 66 no. 24, December 2002

Pressure dependence of the lattice dynamics of ZnO: An ab initio approach

article

Probing the electronic properties of self-organized poly(3-dodecylthiophene) monolayers by two-dimensional scanning tunneling spectroscopy imaging at the single chain scale

scientific article published in August 2006

Programmable hyperbolic polaritons in van der Waals semiconductors

scientific article published in 2021

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 Correction: Ellipticity dependence of high-harmonic generation in solids originating from coupled intraband and interband dynamics

scientific article published on 30 November 2017

Publisher's Note: Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces [Phys. Rev. B80, 245427 (2009)]

scholarly article in Physical Review B, vol. 81 no. 4, January 2010

Pulse-induced nonequilibrium dynamics of acetylene inside carbon nanotube studied by an ab initio approach ⬇️

scientific article published on May 21, 2012

Pure and Mixed Pb Clusters of Interest for Liquid Ionic Alloys

Quantum coherence controls the charge separation in a prototypical artificial light harvesting system

Quantum coherence controls the charge separation in a prototypical artificial light harvesting system

Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system

scientific article published on January 2013

Quantum plasmonics: from jellium models to ab initio calculations

Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory ⬇️

scientific article

Quasi-particle energy spectra in local reduced density matrix functional theory ⬇️

scientific article published in October 2014

Quasiparticle Level Alignment for Photocatalytic Interfaces ⬇️

scientific article published on 25 April 2014

Quasiparticle band-structure effects on thedhole lifetimes of copper within theGWapproximation

article

Raman spectroscopy of single-wall boron nitride nanotubes.

scientific article published in August 2006

Rare-earth surface alloying: a new phase for GdAu2.

scientific article published on 2 July 2010

Real-Time Ab Initio Simulations of Excited Carrier Dynamics in Carbon Nanotubes

scientific article published in Physical Review Letters

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

scientific article

Recovered Bandgap Absorption of Single-Walled Carbon Nanotubes in Acetone and Alcohols

Reexamining the Lyman-Birge-Hopfield band of N2

Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes

scientific article published on 27 January 2009

Revealing the adsorption mechanisms of nitroxides on ultrapure, metallicity-sorted carbon nanotubes

scientific article published on 13 January 2014

Role of disorder on transport in boron-doped multiwalled carbon nanotubes

scholarly article in Physical Review B, vol. 67 no. 4, January 2003

Role of intraband transitions in photocarrier generation

scholarly article in Physical Review B, vol. 98 no. 3, July 2018

Role of nonlocal exchange in the electronic structure of correlated oxides

scholarly article in Physical Review B, vol. 85 no. 11, March 2012

Role of occupieddstates in the relaxation of hot electrons in Au

scholarly article in Physical Review B, vol. 62 no. 3, July 2000

Scanning tunneling spectroscopy simulations of poly(3-dodecylthiophene) chains adsorbed on highly oriented pyrolytic graphite

Schilleret al.Reply:

scientific article published in Physical Review Letters

Self-consistent DFT+U method for real-space time-dependent density functional theory calculations

scholarly article in Physical Review B, vol. 96 no. 24, December 2017

Self-consistentGW: All-electron implementation with localized basis functions

scholarly article in Physical Review B, vol. 88 no. 7, August 2013

Self-energy and excitonic effects in the electronic and optical properties ofTiO2crystalline phases

scholarly article in Physical Review B, vol. 82 no. 4, July 2010

Setting the photoelectron clock through molecular alignment

scientific article published on 21 May 2020

Silicate chain formation in the nanostructure of cement-based materials

Silicite: The layered allotrope of silicon ⬇️

article

Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory

article

Sodium: A Charge-Transfer Insulator at High Pressures

scientific article

Solution of Poisson's equation for finite systems using plane-wave methods

Solvent-mediated folding of dicarboxylate dianions: aliphatic chain length dependence and origin of the IR intensity quenching

scientific article published on 30 October 2013

Spectroscopic Characterization of Solvent-Mediated Folding in Dicarboxylate Dianions

scientific article published on 24 March 2011

Spectroscopic characterization of Stone-Wales defects in nanotubes

scholarly article in Physical Review B, vol. 69 no. 12, March 2004

Spectroscopy of nitrophenolates in vacuo: effect of spacer, configuration, and microsolvation on the charge-transfer excitation energy

scientific article

Square selenene and tellurene: novel group VI elemental 2D materials with nontrivial topological properties

article published in 2017

Stability and Band Gap Constancy of Boron Nitride Nanotubes

scholarly article by X Blase et al published 10 November 1994 in Europhysics Letters

Stability of the Dirac cone in artificial graphene formed in quantum wells: a computational many-electron study

Stable Dirac semimetal in the allotropes of group-IV elements ⬇️

scholarly article in Physical Review B, vol. 93 no. 24, June 2016

Stable monolayer honeycomb-like structures ofRuX2(X=S,Se)

scholarly article in Physical Review B, vol. 94 no. 15, October 2016

Stable two-dimensional dumbbell stanene: A quantum spin Hall insulator

scholarly article in Physical Review B, vol. 90 no. 12, September 2014

Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory

article published in 2013

Static correlation and electron localization in molecular dimers from the self-consistent RPA andGWapproximation ⬇️

scholarly article in Physical Review B, vol. 91 no. 16, April 2015

Stochastic Heterostructures and Diodium in B/N-Doped Carbon Nanotubes

scientific article published in Physical Review Letters

Strong charge-transfer excitonic effects and the Bose-Einstein exciton condensate in graphane

scientific article published in June 2010

Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study

article

Strongly bound excitons in anatase TiO2 single crystals and nanoparticles

scientific article published on 13 April 2017

Structural and Electronic Properties of Low-Dimensional C-Nanoassemblies and Possible Analogues for Si (and Ge)

Structural and Optoelectronic Properties of Unsaturated ZnO and ZnS Nanoclusters

Structural and thermal properties of silicon-doped fullerenes

Structure, electronic, and optical properties of TiO2 atomic clusters: An ab initio study

Substitution effects on the absorption spectra of nitrophenolate isomers

article

Substrate-interface interactions between carbon nanotubes and the supporting substrate

scholarly article in Physical Review B, vol. 66 no. 3, July 2002

Supramolecular Environment-Dependent Electronic Properties of Metal–Organic Interfaces

article

Supramolecular assembly of diplatinum species through weak Pt(II)⋅⋅⋅Pt(II) intermolecular interactions: a combined experimental and computational study

scientific article published on 14 September 2012

Surface charge model of a carbon nanotube: self-consistent field from Thomas–Fermi theory

article

Surface-state hole decay mechanisms: The Be(0001) surface

article by Vyacheslav Silkin et al published 8 August 2001 in Physical Review B

Systematic construction of density functionals based on matrix product state computations ⬇️

TDDFT from molecules to solids: The role of long-range interactions

article published in 2005

TDDFT-Based Study on the Proton-DNA Collision

scientific article published on 6 July 2017

Tailored pump-probe transient spectroscopy with time-dependent density-functional theory: controlling absorption spectra ⬇️

The Nature of Radiative Transitions in TiO2-Based Nanosheets

article published in 2012

The Soret absorption band of isolated chlorophyll a and b tagged with quaternary ammonium ions

scientific article

The challenge of predicting optical properties of biomolecules: What can we learn from time-dependent density-functional theory?

The doping of carbon nanotubes with nitrogen and their potential applications

scholarly article in Carbon, vol. 48 no. 3, March 2010

The isolation of single MMX chains from solution: unravelling the assembly-disassembly process.

scientific article published on 24 September 2013

The mechanical bond on carbon nanotubes: diameter-selective functionalization and effects on physical properties

scientific article

The phonon dispersion of graphite revisited

The physical and chemical properties of heteronanotubes

article by Paola Ayala et al published 9 June 2010 in Reviews of Modern Physics

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

scientific article published in October 2008

Theory of graphitic boron nitride nanotubes

scientific article

Thermoelectric properties of atomically thin silicene and germanene nanostructures

scholarly article in Physical Review B, vol. 89 no. 12, March 2014

Tight-binding description of the quasiparticle dispersion of graphite and few-layer graphene

scholarly article in Physical Review B, vol. 78 no. 20, November 2008

Time evolution of excitations in normal Fermi liquids

scholarly article in Physical Review B, vol. 87 no. 20, May 2013

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

scientific article published in Physical Review Letters

Time-Dependent Magnons from First Principles

scientific article published on 28 January 2020

Time-Dependent Thermal Transport Theory ⬇️

scientific article published on 28 July 2015

Time-Dependent Transport Through Single Molecules: Nonequilibrium Green’s Functions

scientific article published in 2006

Time-dependent approach to electron pumping in open quantum systems

scholarly article in Physical Review B, vol. 77 no. 7, February 2008

Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

scientific article published on November 2010

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

scientific article published in May 2007

Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

article

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

scientific article

Time-dependent density-functional theory of strong-field ionization of atoms by soft x rays ⬇️

scientific article published on 11 September 2014

Time-dependent exchange-correlation functional for a Hubbard dimer: Quantifying nonadiabatic effects

Time-dependent quantum transport: A practical scheme using density functional theory

scholarly article in Physical Review B, vol. 72 no. 3, July 2005

Towards a gauge invariant method for molecular chiroptical properties in TDDFT

scientific article published on 14 April 2009

Tracking electron motion within and outside of Floquet bands from attosecond pulse trains in time-resolved ARPES

scientific article published in 2024

Transient Charge and Energy Flow in the Wide-Band Limit.

scientific article published on 16 April 2018

Tunable Tesla-Scale Magnetic Attosecond Pulses through Ring-Current Gating

scientific article published in 2023

Tuning the conductance of single-walled carbon nanotubes by ion irradiation in the Anderson localization regime

scientific article

Ultrafast dynamical Lifshitz transition

scientific article published in April 2021

Ultrafast electron-phonon decoupling in graphite

scholarly article in Physical Review B, vol. 77 no. 12, March 2008

Ultrasensitive H2S gas sensors based on p-type WS2 hybrid materials

Understanding Charge Transfer in Donor–Acceptor/Metal Systems: A Combined Theoretical and Experimental Study

Understanding energy-level alignment in donor-acceptor/metal interfaces from core-level shifts

scientific article

Unified description of ground and excited states of finite systems: The self-consistentGWapproach

scholarly article in Physical Review B, vol. 86 no. 8, August 2012

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

scientific article published in Physical Review Letters

Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals

scientific article published on 21 February 2020

Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture ⬇️

article

Unoccupied states in Cu and Zn octaethyl-porphyrin and phthalocyanine

Unraveling materials Berry curvature and Chern numbers from real-time evolution of Bloch states

scientific article published on 14 February 2019

Unraveling the intrinsic color of chlorophyll

scientific article published on 30 December 2014

Unravelling the intertwined atomic and bulk nature of localised excitons by attosecond spectroscopy

scientific article published in 2021

Vibrational Properties of Hexagonal Boron Nitride: Inelastic X-Ray Scattering andAb InitioCalculations

scientific article published in Physical Review Letters

Vibrational properties of boron-nitride nanotubes: effects of finite length and bundling

article

h-AlN-Mg(OH)2 van der Waals bilayer heterostructure: Tuning the excitonic characteristics ⬇️

scholarly article in Physical Review B, vol. 95 no. 7, February 2017

octopus: a first-principles tool for excited electron–ion dynamics ⬇️

2003 scientific article

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

2006 scientific article

α- andβ-tricalcium phosphate: A density functional study

scholarly article in Physical Review B, vol. 68 no. 20, November 2003

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