Mirko Cestari

Development of Structural Complexity by Liquid‐Crystal Self‐assembly

Guest Modulation of Spin‐Crossover Transition Temperature in a Porous Iron(II) Metal–Organic Framework: Experimental and Periodic DFT Studies

The ORCA quantum chemistry program package

The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory

Software update: the ORCA program system, version 4.0

A perturbative approach to multireference equation-of-motion coupled cluster

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation

Molpro: a general‐purpose quantum chemistry program package

Electron Injection from Copper Diimine Sensitizers into TiO₂: Structural Effects and Their Implications for Solar Energy Conversion Devices

Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies

Light-Driven Liquid Crystalline Materials: From Photo-Induced Phase Transitions and Property Modulations to Applications

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)₆]²⁺(M = Fe, Co)

TD-DFT benchmarks: A review

A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications

Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)

The Halogen Bond

Comparison of fully internally and strongly contracted multireference configuration interaction procedures

Photomodulation of Two-Dimensional Self-Assembly of Azobenzene–Hexa-peri-hexabenzocoronene–Azobenzene Triads

The Ligand Field of the Azido Ligand: Insights into Bonding Parameters and Magnetic Anisotropy in a Co(II)–Azido Complex

Software update: The ORCA program system—Version 5.0

Electronic Decoupling in C₃-Symmetrical Light-Responsive Tris(Azobenzene) Scaffolds: Self-Assembly and Multiphotochromism

New perspectives in multireference perturbation theory: the n-electron valence state approach

Phase behavior and properties of the liquid-crystal dimer 1′′,7′′-bis(4-cyanobiphenyl-4′-yl) heptane: A twist-bend nematic liquid crystal

Developments in the n‐electron valence state perturbation theory

A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine

A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach