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18-Crown-6 Coordinated Metal Halides with Bright Luminescence and Nonlinear Optical Effects

scientific article published on 06 January 2021

A local hybrid exchange functional approximation from first principles

artículo científico publicado en 2022

An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory

artículo científico publicado en 2020

Assessing the Accuracy of Local Hybrid Density Functional Approximations for Molecular Response Properties

scientific article published on 29 April 2021

Communication: A hybrid Bethe-Salpeter/time-dependent density-functional-theory approach for excitation energies

scientific article published on 01 September 2018

Correction to Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory

artículo científico publicado en 2020

Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields

artículo científico publicado en 2022

GW quasiparticle energies of atoms in strong magnetic fields

artículo científico publicado en 2019

Ionized, electron-attached, and excited states of molecular systems with spin-orbit coupling: Two-component GW and Bethe-Salpeter implementations

scientific article published on 01 May 2019

Linear Response of Current-Dependent Density Functional Approximations in Magnetic Fields

artículo científico publicado en 2022

Molybdenum(VI) Dioxo Complexes Employing Schiff Base Ligands with an Intramolecular Donor for Highly Selective Olefin Epoxidation ⬇️

artículo científico publicado el 29 de agosto de 2012

NMR Coupling Constants Based on the Bethe–Salpeter Equation in the <i>GW</i> Approximation

artículo científico publicado en 2022

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

artículo científico publicado en 2020

The first microsolvation step for furans: New experiments and benchmarking strategies

artículo científico publicado en 2020

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