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.
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.
Fully relativistic self-consistent field under a magnetic field
Four-component Dirac–Hartree–Fock method with gauge-including atomic orbitals.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).