Jan Vı́cha

The ORCA quantum chemistry program package

Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2

Supramolecular Double-Helix Formation by Diastereoisomeric Conformations of Configurationally Enantiomeric Macrocycles

Cucurbituril-Based Molecular Recognition

Atomically precise and monolayer protected iridium clusters in solution

Stabilization of Cucurbituril/Guest Assemblies via Long-Range Coulombic and CH···O Interactions

Formation of ring-in-ring complexes between crown ethers and rigid TVBox⁸⁺

Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals

Software update: The ORCA program system—Version 5.0

Atomically Precise Clusters of Noble Metals: Emerging Link between Atoms and Nanoparticles

A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes

Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table

Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches