Recognition in the domain of molecular chirality: from noncovalent interactions to separation of enantiomers
It is not a coincidence that both chirality and noncovalent interactions are ubiquitous in
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …
Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems …
We propose a novel, special purpose semiempirical tight binding (TB) method for the
calculation of structures, vibrational frequencies, and noncovalent interactions of large …
calculation of structures, vibrational frequencies, and noncovalent interactions of large …
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …
proposed to efficiently compute structures and interaction energies in large chemical …
Stabilizing and modulating color by copigmentation: Insights from theory and experiment
Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
Semiempirical quantum mechanical methods for noncovalent interactions for chemical and biochemical applications
Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …
theory by applying systematic approximations, leading to efficient computational schemes …
London dispersion forces in sterically crowded inorganic and organometallic molecules
London dispersion forces are the weakest component of Van der Waals interactions. They
arise from attractions between instantaneously induced dipoles on neighbouring atoms …
arise from attractions between instantaneously induced dipoles on neighbouring atoms …
Ligand-binding affinity estimates supported by quantum-mechanical methods
One of the largest challenges of computational chemistry is calculation of accurate free
energies for the binding of a small molecule to a biological macromolecule, which has …
energies for the binding of a small molecule to a biological macromolecule, which has …
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated
(sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138 …
(sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138 …
Understanding non-covalent interactions in larger molecular complexes from first principles
Non-covalent interactions pervade all matter and play a fundamental role in layered
materials, biological systems, and large molecular complexes. Despite this, our accumulated …
materials, biological systems, and large molecular complexes. Despite this, our accumulated …