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Tuning transition metal carbide activity by surface metal alloying: a case study on CO 2 capture and activation

Project: NoMaD

Updated at: 28-04-2024

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Two-dimensional nitrides as highly efficient potential candidates for CO 2 capture and activation

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Updated at: 28-04-2024

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New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides

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Updated at: 28-04-2024

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Open data settled in materials theory

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Updated at: 28-04-2024

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Understanding W Doping in Wurtzite ZnO

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Updated at: 28-04-2024

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Robustness of surface activity electronic structure-based descriptors of transition metals

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Updated at: 28-04-2024

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Reliable and computationally affordable prediction of the energy gap of (TiO 2 ) n (10 ≤ n ≤ 563) nanoparticles from...

Project: NoMaD

Updated at: 28-04-2024

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Local Atomic Arrangements and Band Structure of Boron Carbide

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Updated at: 28-04-2024

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libvdwxc: a library for exchange–correlation functionals in the vdW-DF family

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Updated at: 28-04-2024

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Machine learning unifies the modeling of materials and molecules

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Updated at: 28-04-2024

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Strongly bound excitons in anatase TiO2 single crystals and nanoparticles

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Updated at: 28-04-2024

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Layered van der Waals crystals with hyperbolic light dispersion

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Updated at: 28-04-2024

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Diversity of Adsorbed Hydrogen on the TiC (001) Surface at High Coverages

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Updated at: 28-04-2024

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Towards a Common Format for Computational Material Science Data

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Updated at: 28-04-2024

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

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Building machine learning force fields for nanoclusters

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Updated at: 28-04-2024

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Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commu...

Project: NoMaD

Updated at: 28-04-2024

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Phonon-driven spin-Floquet magneto-valleytronics in MoS2

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Updated at: 28-04-2024

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Efficient nonparametric n -body force fields from machine learning

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Updated at: 28-04-2024

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Microhartree precision in density functional theory calculations

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Updated at: 28-04-2024

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

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Updated at: 28-04-2024

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All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application wi...

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Updated at: 28-04-2024

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

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Updated at: 28-04-2024

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

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Updated at: 28-04-2024

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Exact functionals for correlated electron–photon systems

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Updated at: 28-04-2024

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Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

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Updated at: 28-04-2024

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Light-matter interactions via the exact factorization approach

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Updated at: 28-04-2024

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Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

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Updated at: 28-04-2024

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Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT

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Updated at: 28-04-2024

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SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candid...

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Resources

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Tuning transition metal carbide activity by surface metal alloying: a case study on CO 2 capture and activation

Two-dimensional nitrides as highly efficient potential candidates for CO 2 capture and activation

New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides

Open data settled in materials theory

Understanding W Doping in Wurtzite ZnO

Robustness of surface activity electronic structure-based descriptors of transition metals

Reliable and computationally affordable prediction of the energy gap of (TiO 2 ) n (10 ≤ n ≤ 563) nanoparticles from...

Local Atomic Arrangements and Band Structure of Boron Carbide

libvdwxc: a library for exchange–correlation functionals in the vdW-DF family

Machine learning unifies the modeling of materials and molecules

Strongly bound excitons in anatase TiO2 single crystals and nanoparticles

Layered van der Waals crystals with hyperbolic light dispersion

Diversity of Adsorbed Hydrogen on the TiC (001) Surface at High Coverages

Towards a Common Format for Computational Material Science Data

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

Building machine learning force fields for nanoclusters

Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commu...

Phonon-driven spin-Floquet magneto-valleytronics in MoS2

Efficient nonparametric n -body force fields from machine learning

Microhartree precision in density functional theory calculations

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

All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application wi...

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

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

Exact functionals for correlated electron–photon systems

Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

Light-matter interactions via the exact factorization approach

Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candid...