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Themed collection Theoretical chemistry developments: from electronic structure to simulations

18 items
Editorial

Theoretical chemistry developments: from electronic structure to simulations

Theoretical chemistry – ranging from electronic structure theory to classical molecular dynamics or even coarse grained simulations – nowadays plays an eminent role in almost all branches of chemistry.

Graphical abstract: Theoretical chemistry developments: from electronic structure to simulations
Perspective

Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

This perspective article summarizes the recent advances in the classical molecular modelling of room temperature ionic liquids.

Graphical abstract: Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields
Communication

Fully relativistic self-consistent field under a magnetic field

Four-component Dirac–Hartree–Fock method with gauge-including atomic orbitals.

Graphical abstract: Fully relativistic self-consistent field under a magnetic field
Paper

Singlet ground state actinide chemistry with geminals

We present the first application of the variationally orbital optimized antisymmetric product of 1-reference orbital geminals (vOO-AP1roG) method to singlet-state actinide chemistry.

Graphical abstract: Singlet ground state actinide chemistry with geminals
Paper

Characterization of Znq+–imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methods

Benchmarking DFts for the characterization of the Znq+–imidazole (q = 0, 1, 2) complexes.

Graphical abstract: Characterization of Znq+–imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methods
Open Access Paper

Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II

Only going beyond the static crystal picture through molecular dynamics simulations can a realistic excitonic picture of the light-harvesting complex CP29 be obtained using a multiscale polarizable QM/MM approach.

Graphical abstract: Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II
Paper

Hydrogen bonding and π–π interactions in imidazolium-chloride ionic liquid clusters

The importance of 1° and 2° hydrogen-bonding and anion–π+ interactions for ionic liquid structuring.

Graphical abstract: Hydrogen bonding and π–π interactions in imidazolium-chloride ionic liquid clusters
Open Access Paper

Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

Multiconfigurational wavefunction analysis and entanglement measures based on von Neumann entropy shed light on the electronic structure of a Ru nitrosyl complex, in particular on the Ru–NO bond.

Graphical abstract: Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex
Open Access Paper

How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity

Factors determining metal-ion selectivity in peptidic sites were elucidated using the recently benchmarked DFT(BP86-D3//COSMO-RS) computational protocol.

Graphical abstract: How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity
Open Access Paper

“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.

Graphical abstract: “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
Paper

Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations

This work proposes rigorous and physically based spin decontamination factors for broken-symmetry treatments of diradicals.

Graphical abstract: Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations
Paper

Simulation of X-ray absorption spectra with orthogonality constrained density functional theory

Orthogonality constrained density functional theory is used to predict the near-edge X-ray absorption spectrum of adenine and thymine.

Graphical abstract: Simulation of X-ray absorption spectra with orthogonality constrained density functional theory
Open Access Paper

Subsystem-DFT potential-energy curves for weakly interacting systems

Subsystem DFT for weakly interacting systems: good at reference geometries, but not necessarily good for potential-energy curves.

Graphical abstract: Subsystem-DFT potential-energy curves for weakly interacting systems
Paper

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

The accuracy of DFT-based approaches is assessed for calculation of electronic coupling matrix elements for molecular electron transfer. Benchmark ab initio calculations show that they give reliable results for a series of π-conjugated organic molecules, relevant to semiconducting organic materials.

Graphical abstract: Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II
Open Access Paper

Incremental evaluation of coupled cluster dipole polarizabilities

In this work we present the first implementation of the incremental scheme for coupled cluster linear-response frequency-dependent dipole polarizabilities.

Graphical abstract: Incremental evaluation of coupled cluster dipole polarizabilities
Paper

Nitrogen electrochemically reduced to ammonia with hematite: density-functional insights

Licht et al. recently proposed a procedure to synthesize NH3 from N2 and steam electrolysis in molten hydroxide suspensions of nano-Fe2O3.

Graphical abstract: Nitrogen electrochemically reduced to ammonia with hematite: density-functional insights
Paper

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

The wettability of h-BN is modified by the formation of the nanomesh thanks to the modulation of the electrostatic potential.

Graphical abstract: Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates
Paper

Comparing induced point-dipoles and Drude oscillators

This work compares the two major methods to introduce polarisability in Molecular Dynamics simulations: induced point-dipoles and Drude oscillators.

Graphical abstract: Comparing induced point-dipoles and Drude oscillators
18 items

About this collection

Theoretical chemistry, ranging from electronic structure theory to molecular dynamics simulations, has not only permeated irreversibly into the rest of chemistry as a reliable standard tool, but has also penetrated further into biology and physics in the form of computational chemistry. This issue will give an overview of several exciting developments which have appeared recently, or shall be presented in this issue. A particular focus of the issue is to give a voice to the younger researchers in the field, especially those shaping the emerging theoretical tools that will dominate the scene of quantum chemistry in the future.

The guest editors of the issue are Barbara Kirchner (University of Bonn) and Frank Neese (Max-Planck Institute for Chemical Energy Conversion).

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