Publications in OpenAlex of which a co-author is affiliated to this organization
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| Title | DOI |
|---|---|
| https://doi.org/10.1016/j.cpc.2009.07.007 | ABINIT: First-principles approach to material and nanosystem properties |
| https://doi.org/10.1016/j.cpc.2018.01.012 | The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table |
| https://doi.org/10.1016/j.cpc.2018.05.010 | BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients |
| https://doi.org/10.1016/j.cpc.2009.02.003 | yambo: An ab initio tool for excited state calculations |
| https://doi.org/10.1002/pssb.200642067 | octopus:a tool for the application of time‐dependent density functional theory |
| https://doi.org/10.1016/j.cpc.2016.04.003 | Recent developments in the ABINIT software package |
| https://doi.org/10.1126/science.1062612 | Josephson Junction Arrays with Bose-Einstein Condensates |
| https://doi.org/10.1016/j.cpc.2019.107042 | The Abinitproject: Impact, environment and recent developments |
| https://doi.org/10.1038/ncomms3292 | Low Hole Effective Mass p-type Transparent Conducting Oxides: Identification and Design Principles |
| https://doi.org/10.1016/j.commatsci.2007.07.020 | Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure |
| https://doi.org/10.1002/cpe.3505 | FireWorks: a dynamic workflow system designed for high‐throughput applications |
| https://doi.org/10.1039/c5cp00351b | Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems |
| https://doi.org/10.1088/1361-648x/ab15d0 | Many-body perturbation theory calculations using the yambo code |
| https://doi.org/10.1103/physrevlett.105.123002 | Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function |
| https://doi.org/10.1103/physrevb.83.035119 | Density-based mixing parameter for hybrid functionals |
| https://doi.org/10.1088/0953-8984/26/36/363202 | exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory |
| https://doi.org/10.1039/c5tc04172d | Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations |
| https://doi.org/10.1103/physrevlett.108.065501 | Crystal Structure of Cold Compressed Graphite |
| https://doi.org/10.1063/1.5144261 | ABINIT: Overview and focus on selected capabilities |
| https://doi.org/10.1016/j.cpc.2021.107938 | TB2J: A python package for computing magnetic interaction parameters |
| https://doi.org/10.1002/wcms.1344 | The GW approximation: content, successes and limitations |
| https://doi.org/10.1039/d2cp02827a | DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science |
| https://doi.org/10.1103/physrevlett.113.216401 | Instantaneous Band Gap Collapse in Photoexcited Monoclinic |
| https://doi.org/10.1063/1.4745836 | Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction |
| https://doi.org/10.1038/s41567-018-0345-z | Plasmonic quantum size effects in silver nanoparticles are dominated by interfaces and local environments |
| https://doi.org/10.1103/physrevlett.100.196803 | Linear Plasmon Dispersion in Single-Wall Carbon Nanotubes and the Collective Excitation Spectrum of Graphene |
| https://doi.org/10.1088/0034-4885/70/3/r02 | Time-dependent density-functional theory for extended systems |
| https://doi.org/10.1140/epjb/e2009-00327-8 | Electronic properties and quantum transport in Graphene-based nanostructures |
| https://doi.org/10.1103/physrevb.80.115107 | Kadanoff-Baym approach to quantum transport through interacting nanoscale systems: From the transient to the steady-state regime |
| https://doi.org/10.1103/physrevlett.99.266402 | Understanding Correlations in Vanadium Dioxide from First Principles |
| https://doi.org/10.1038/s41467-017-00764-5 | Ellipticity dependence of high-harmonic generation in solids originating from coupled intraband and interband dynamics |
| https://doi.org/10.1103/physrevb.86.081102 | Unified description of ground and excited states of finite systems: The self-consistent |
| https://doi.org/10.1103/physrevb.89.064305 | Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations |
| https://doi.org/10.1039/c7gc00406k | A step forward towards sustainable aerobic alcohol oxidation: new and revised catalysts based on transition metals on solid supports |
| https://doi.org/10.1038/s41524-023-01107-3 | Electron–phonon physics from first principles using the EPW code |
| https://doi.org/10.1063/1.4927081 | Temperature dependence of the electronic structure of semiconductors and insulators |
| https://doi.org/10.1103/physrevlett.98.236403 | Origin of the Optical Contrast in Phase-Change Materials |
| https://doi.org/10.1103/physrevlett.108.126404 | First-Principles Optical Spectra for |
| https://doi.org/10.1039/c4cs00499j | Energetics of atomic scale structure changes in graphene |
| https://doi.org/10.1073/pnas.1214850109 | Palette of fluorinated voltage-sensitive hemicyanine dyes |
| https://doi.org/10.1016/s1369-7021(08)70118-4 | Reversible switching in phase-change materials |
| https://doi.org/10.1103/physrevb.78.201103 | Reduced density matrix functional for many-electron systems |
| https://doi.org/10.1021/nn100712q | Quantum Spin Transport in Carbon Chains |
| https://doi.org/10.1103/physrevb.83.035116 | Tin dioxide from first principles: Quasiparticle electronic states and optical properties |
| https://doi.org/10.1088/1367-2630/14/4/043002 | Assessment of correlation energies based on the random-phase approximation |
| https://doi.org/10.1103/physrevb.88.075105 | Self-consistent |
| https://doi.org/10.1103/physrevlett.100.186401 | Band Offsets at the |
| https://doi.org/10.1021/cm404079a | How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis |
| https://doi.org/10.1016/j.bbabio.2014.07.005 | Evidence of oxidative stress and mitochondrial respiratory chain dysfunction in an in vitro model of sepsis-induced kidney injury |
| https://doi.org/10.1103/physrevb.84.245110 | Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation |
| https://doi.org/10.1103/physrevlett.107.166401 | Valence Electron Photoemission Spectrum of Semiconductors:Ab InitioDescription of Multiple Satellites |
| https://doi.org/10.1126/sciadv.aao5207 | Atomic-like high-harmonic generation from two-dimensional materials |
| https://doi.org/10.1103/physrevlett.104.056401 | Strong Interplay between Structure and Electronic Properties in |
| https://doi.org/10.1021/nl803717g | Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation |
| https://doi.org/10.1002/rpm.20230008 | Stimuli‐responsive photonic actuators for integrated biomimetic and intelligent systems |
| https://doi.org/10.1103/physrevlett.116.066803 | Exciton Band Structure in Two-Dimensional Materials |
| https://doi.org/10.1103/physrevb.91.214310 | Thermal conductivity in PbTe from first principles |
| https://doi.org/10.1103/physrevlett.101.106601 | Equilibrium Spin Currents: Non-Abelian Gauge Invariance and Color Diamagnetism in Condensed Matter |
| https://doi.org/10.1002/smll.202202400 | Iridescent Daytime Radiative Cooling with No Absorption Peaks in the Visible Range |
| https://doi.org/10.1103/physrevlett.113.095301 | Observation of a Disordered Bosonic Insulator from Weak to Strong Interactions |
| https://doi.org/10.1103/physrevb.87.075121 | Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory |
| https://doi.org/10.1021/ct800518j | Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics |
| https://doi.org/10.1209/0295-5075/98/37004 | Strong excitons in novel two-dimensional crystals: Silicane and germanane |
| https://doi.org/10.1088/2058-9565/abd83e | Testing gravity with cold atom interferometry: results and prospects |
| https://doi.org/10.1063/1.3204938 | Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation |
| https://doi.org/10.1103/physrevlett.104.236801 | Dynamical Coulomb Blockade and the Derivative Discontinuity of Time-Dependent Density Functional Theory |
| https://doi.org/10.1103/physrevb.86.115134 | Crystalline and magnetic anisotropy of the 3 |
| https://doi.org/10.1021/acs.nanolett.8b02406 | Electron-Beam Manipulation of Silicon Dopants in Graphene |
| https://doi.org/10.1103/physrevb.84.165443 | Optical properties of pure and core-shell noble-metal nanoclusters from TDDFT: The influence of the atomic structure |
| https://doi.org/10.1103/physrevb.90.214304 | Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation |
| https://doi.org/10.1103/physrevb.84.195105 | Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes |
| https://doi.org/10.1103/physrevlett.113.263004 | Is the Molecular Berry Phase an Artifact of the Born-Oppenheimer Approximation? |
| https://doi.org/10.1088/0957-4484/20/37/375501 | Carbon nanotubes randomly decorated with gold clusters: from nano2hybrid atomic structures to gas sensing prototypes |
| https://doi.org/10.1103/physrevlett.98.157404 | Optimal Control of Quantum Rings by Terahertz Laser Pulses |
| https://doi.org/10.1021/acs.jpca.0c07339 | First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride |
| https://doi.org/10.1103/physrevb.86.125125 | Band structure of gold from many-body perturbation theory |
| https://doi.org/10.1103/physrevb.84.161102 | Vibrational properties of MnO and NiO from DFT |
| https://doi.org/10.1103/physrevlett.117.276601 | Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles |
| https://doi.org/10.1103/physrevlett.107.163001 | Exact Conditions in Finite-Temperature Density-Functional Theory |
| https://doi.org/10.1103/physrevb.90.085112 | Cumulant expansion of the retarded one-electron Green function |
| https://doi.org/10.1021/nn100028q | Quantum Transport in Graphene Nanoribbons: Effects of Edge Reconstruction and Chemical Reactivity |
| https://doi.org/10.1103/physrevlett.110.146403 | Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory |
| Simulating Pump–Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory | |
| https://doi.org/10.1002/pssb.201046094 | Electronic properties of interfaces and defects from many‐body perturbation theory: Recent developments and applications |
| https://doi.org/10.1103/physrevb.89.075306 | Charge dynamics in molecular junctions: Nonequilibrium Green's function approach made fast |
| https://doi.org/10.1002/andp.201000100 | Theoretical approaches to the temperature and zero‐point motion effects on the electronic band structure |
| https://doi.org/10.1103/physrevlett.104.136401 | Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides |
| https://doi.org/10.1021/acssuschemeng.9b07281 | Site Occupation and Luminescence of Novel Orange-Red Ca3M2Ge3O12:Mn2+,Mn4+ (M = Al, Ga) Phosphors |
| https://doi.org/10.1088/2516-1075/ab3123 | Bethe–Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code |
| https://doi.org/10.1038/s41467-024-50691-5 | Rationally designed Ru catalysts supported on TiN for highly efficient and stable hydrogen evolution in alkaline conditions |
| https://doi.org/10.1103/physrevb.82.041103 | Ab initiocalculations of electronic excitations: Collapsing spectral sums |
| https://doi.org/10.1103/physrevlett.107.216401 | Towards a Description of the Kondo Effect Using Time-Dependent Density-Functional Theory |
| https://doi.org/10.1039/c5an02456k | Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers |
| https://doi.org/10.1039/c7sc03445h | One-dimensional diamondoid polyaniline-like nanothreads from compressed crystal aniline |
| https://doi.org/10.1021/jp309957y | Effect of Alloying on the Optical Properties of Ag–Au Nanoparticles |
| https://doi.org/10.1002/adfm.202315315 | A Novel BST@TPU Membrane with Superior UV Durability for Highly Efficient Daytime Radiative Cooling |
| https://doi.org/10.1103/physrevb.78.045119 | Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead |
| https://doi.org/10.1103/physrevb.81.165406 | Spin transport in carbon nanotubes with magnetic vacancy-defects |
| https://doi.org/10.1103/physrevb.95.085410 | Direct observation of the band structure in bulk hexagonal boron nitride |
| https://doi.org/10.1039/c9ra09120c | Concentration and pump power-mediated color tunability, optical heating and temperature sensing via TCLs of red emission in an Er3+/Yb3+/Li+ co-doped ZnGa2O4 phosphor |