Exchange Correlation Functionals - Nanotechnology

Relevant Publications

Multitask methods for predicting molecular properties from heterogeneous data.

Issue Release: 2024

Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory.

Issue Release: 2024

Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations.

Issue Release: 2024

Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT.

Issue Release: 2024

Theoretical Photoelectron Spectroscopy of Metal-Metal Quintuple Bonds: Relativity-Driven Reordering of Frontier Orbitals.

Issue Release: 2024

Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States.

Issue Release: 2024

On the third-order nonlinear optical responses of and stilbenes - a quantum chemistry investigation.

Issue Release: 2024

A Theoretical Benchmark of the Geometric and Optical Properties for 3d Transition Metal Nanoclusters via Density Functional Theory.

Issue Release: 2024

Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors.

Issue Release: 2024

Taming Negative Ion Resonances Using Nonlocal Exchange-Correlation Functionals.

Issue Release: 2024

Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties.

Issue Release: 2024

On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study.

Issue Release: 2024

First-Principle Investigation of Structural, Electronic, and Phase Stabilities in ChalcopyriteSemiconductors: Insights from Meta-GGA Functionals.

Issue Release: 2024

Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study.

Issue Release: 2024

Computation of P NMR chemical shifts in Keggin-based lacunary polyoxotungstates.

Issue Release: 2024

Benchmarking DFT and Supervised Machine Learning: An Organic Semiconducting Polymer Investigation.

Issue Release: 2024

A density functional theory benchmark on antioxidant-related properties of polyphenols.

Issue Release: 2024

Self-consistent convolutional density functional approximations: Application to adsorption at metal surfaces.

Issue Release: 2024

Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem.

Issue Release: 2024

Simulation study of the effect of OGs on the adsorption of formaldehyde on modified activated carbon.

Issue Release: 2024

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